(cd AmberTools/test && make test.parallel) make[1]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/test' ./test_at_parallel.sh Tests being run with DO_PARALLEL="mpinrun -np 4". make[2]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/test' ./test_at_clean.sh cd antechamber && make -k clean make[3]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/test/antechamber' Cleaning all antechamber test subdirectories: find . -name "*.dif" -print0 | xargs -0 /bin/rm -f /bin/rm -f \ ash/antechamber.out \ ash/sqm.in \ ash/sqm.out \ ash/sqm.pdb \ bondtype/antechamber.out \ c60/antechamber.out \ charmm/antechamber.out \ fluorescein/antechamber.out \ fluorescein/sqm.in \ fluorescein/sqm.out \ fpph/antechamber.out \ guanine_amber/antechamber.out \ guanine_amber/sqm.in \ guanine_amber/sqm.out \ guanine_amber/sqm.pdb \ residuegen/ala_conf1.esp \ residuegen/ala_conf2.esp \ residuegen/ANTECHAMBER_AC.AC \ residuegen/ANTECHAMBER_AC.AC0 \ residuegen/ANTECHAMBER_BOND_TYPE.AC \ residuegen/ANTECHAMBER_BOND_TYPE.AC0 \ residuegen/antechamber.out \ residuegen/ATOMTYPE.INF \ residuegen/esout \ residuegen/espgen.out \ residuegen/NEWPDB.PDB \ residuegen/PREP.INF \ residuegen/punch \ residuegen/QIN \ residuegen/qout \ residuegen/RESIDUE_GEN_MAINCHAIN.DAT \ residuegen/RESIDUE_GEN_RESP.INPUT1 \ residuegen/RESIDUE_GEN_RESP.INPUT2 \ residuegen/RESIDUE_GEN_RESP.OUTPUT1 \ residuegen/RESIDUE_GEN_RESP.OUTPUT2 \ residuegen/RESIDUE_GEN_RESPGEN.DAT \ residuegen/RESIDUE_GEN.AC \ residuegen/residuegen.out \ sustiva/antechamber.out \ sustiva/leap.log \ sustiva/prmtop \ sustiva/sqm.in \ sustiva/sqm.out \ tp/antechamber.out \ tp/sqm.out make[3]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/test/antechamber' cd mmpbsa_py && make -k clean make[3]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/test/mmpbsa_py' cd EstRAL_Files && /bin/rm -f ?.top _AnteMMPBSA_* *.dif cd 01_Generalized_Born && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv cd 02_Poisson_Boltzmann && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv cd 03_Alanine_Scanning && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv cd 04_Per_Residue_Decomp && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv cd 05_Pairwise_Decomp && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv cd 06_NAB_Nmode && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv cd 07_Comprehensive && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA*.dat *.dif *.csv cd 08_Stability && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA*.dat *.dif *.csv cd 09_APBS_Poisson_Boltzmann && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv cd 10_QM_MMGBSA && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv cd 11_3D-RISM && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv cd 12_Membrane_Channel && /bin/rm -f _MMPBSA_* mmpbsa.* FINAL_*_MMPBSA.dat *.dif *.csv make[3]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/test/mmpbsa_py' cd ../src/mm_pbsa/Examples && ./Run.mmpbsa.clean cd ../src/FEW/examples/test && ./Run.few.clean cd ../src/cpptraj/test && make -k clean make[3]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' Cleaning all test directories: make test.complete test.libcpptraj OPT=clean make[4]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' make[5]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' make[5]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' make[4]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' make[3]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' cd leap && make -k clean make[3]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/test/leap' Cleaning all test directories: (find . -name 'leap.log' -o -name 'leap.out' | \ while read dif ;\ do \ rm -f $dif ;\ done ;\ ) /bin/rm -f x.lib lib94.out ions94.log ff94_prm.out ff94_prm.log ff94.log make test.params OPT=clean make[4]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/test/leap' make[4]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/test/leap' make[3]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/test/leap' cd leap/glycam/06j && ./Run.glycam clean cd leap/glycam/06EPb && ./Run.glycam clean cd leap/glycam/06j_10 && ./Run.glycam clean cd leap/glycam/06j_12SB && ./Run.glycam clean cd nab && make -k test testrism make[3]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/test/nab' Running test to do simple minimization (this tests the molecular mechanics interface) ./Run.sff: 15: mpinrun: not found ./Run.sff: Program error make[3]: *** [Makefile:46: sff_test] Error 1 Running test to do simple minimization with shake (this tests the molecular mechanics interface) ./Run.shake: 15: mpinrun: not found ./Run.shake: Program error make[3]: *** [Makefile:49: rattle_min_test] Error 1 Running test to do simple minimization (this tests the generalized Born implementation) ./Run.gb: 15: mpinrun: not found ./Run.gb: Program error make[3]: *** [Makefile:55: gb_test] Error 1 Running test to do simple minimization (this tests the generalized Born implementation) ./Run.xfin: 15: mpinrun: not found ./Run.xfin: Program error make[3]: *** [Makefile:61: xfin_test] Error 1 Running test to do simple minimization (this tests the LCPO surface area) ./Run.gbsa: 15: mpinrun: not found ./Run.gbsa: Program error make[3]: *** [Makefile:64: gbsa_test] Error 1 Running test to do simple minimization (this tests the ao generalized Born implementation) ./Run.gb2: 15: mpinrun: not found ./Run.gb2: Program error make[3]: *** [Makefile:67: gb2_test] Error 1 Running test to do simple minimization (this tests the ao-2 generalized Born implementation) ./Run.gb5: 15: mpinrun: not found ./Run.gb5: Program error make[3]: *** [Makefile:70: gb5_test] Error 1 Running test to do simple minimization (this tests the GB Neck implementation; gb==8) ./Run.gb8: 15: mpinrun: not found ./Run.gb8: Program error make[3]: *** [Makefile:76: gb8_test] Error 1 Running test to do simple minimization (this tests the GB Neck implementation; gb==7) ./Run.gb7: 15: mpinrun: not found ./Run.gb7: Program error make[3]: *** [Makefile:73: gb7_test] Error 1 Running test to do molecular dynamics with rattle ./Run.rattle_md: 14: mpinrun: not found ./Run.rattle_md: Program error make[3]: *** [Makefile:79: rattle_md_test] Error 1 Running test to compute NAB energy of 3dfr minus waters. ./Run.dhfrndpmtx: 14: mpinrun: not found ./Run.dhfrndpmtx: Program error make[3]: *** [Makefile:88: dhfrndpmtx_test] Error 1 Running test to compute GB Newton-Raphson and normal modes: ./Run.asp: 14: mpinrun: not found ./Run.asp: Program error make[3]: *** [Makefile:91: asp_test] Error 1 Running test to compute non-GB Newton-Raphson and normal modes: ./Run.aspnb: 14: mpinrun: not found ./Run.aspnb: Program error make[3]: *** [Makefile:94: aspnb_test] Error 1 skipping parallel prm_test, since teLeap might not be available Running test to do simple xmin minimization ./Run.xmin: 14: mpinrun: not found ./Run.xmin: Program error make[3]: *** [Makefile:112: xmin_test] Error 1 Running test to do md with netcdf ./Run.gbnetcdf: 14: mpinrun: not found ./Run.gbnetcdf: Program error make[3]: *** [Makefile:58: gbnetcdf_test] Error 1 Running test on netcdf files ./Run.netcdf: 14: mpinrun: not found ./Run.netcdf: Program error make[3]: *** [Makefile:115: netcdf_test] Error 1 Running test for variable 1-4 scaled nonbonded interactions ./Run.variable_14: 14: mpinrun: not found ./Run.variable_14: Program error make[3]: *** [Makefile:100: variable_14test] Error 1 Running test to compute GB normal modes using DSYEVD: ./Run.nmode1: 14: mpinrun: not found ./Run.nmode1: Program error make[3]: *** [Makefile:121: nmode1_test] Error 1 Running test to compute GB normal modes using DSAUPD: ./Run.nmode2: 14: mpinrun: not found ./Run.nmode2: Program error make[3]: *** [Makefile:124: nmode2_test] Error 1 Running test to compute Langevin modes: ./Run.nmode3: 14: mpinrun: not found ./Run.nmode3: Program error make[3]: *** [Makefile:127: nmode3_test] Error 1 Running test of the isotropic periodic sum technique ./Run.ips: 14: mpinrun: not found ./Run.ips: Program error make[3]: *** [Makefile:130: ips_test] Error 1 Running test to do simple minimization (libpbsa) (this tests the PBSA implementation) Please note that PARALLEL PBSA is not implemented in nab. ============================================================================ make[3]: Target 'test' not remade because of errors. Running test to do basic MD (librism) (this tests the 3D-RISM-KH implementation) ./Run.rism_md: 40: mpinrun: not found ./Run.rism_md: Program error make[3]: *** [Makefile:139: rism_md_test] Error 1 DO_PARALLEL set to mpinrun -np 4 ./Run.rism_dist: This test requires 1 or 2 processes for meaningful comparison. Running test to do basic MD (librism) (this tests the 3D-RISM-HNC implementation) ./Run.rism_hnc: 38: mpinrun: not found ./Run.rism_hnc: Program error make[3]: *** [Makefile:142: rism_hnc] Error 1 Running test for ionic solvent and charge solute (this tests the 3D-RISM-KH implementation) ./Run.rism_ion: 40: mpinrun: not found ./Run.rism_ion: Program error make[3]: *** [Makefile:151: rism_ion] Error 1 Running test for ionic solvent and charge solute (this tests the 3D-RISM-KH implementation) ./Run.rism_ion-noasymp: 40: mpinrun: not found ./Run.rism_ion-noasymp: Program error make[3]: *** [Makefile:160: rism_ion-noasymp] Error 1 Running test for ionic solvent and charge solute (this tests the 3D-RISM-PSE3 implementation) ./Run.rism_ion_pse3: 40: mpinrun: not found ./Run.rism_ion_pse3: Program error make[3]: *** [Makefile:166: rism_ion_pse3] Error 1 Running test to do basic MD (librism) (this tests the 3D-RISM-KH implementation) ./Run.rism_mdiis0: 40: mpinrun: not found ./Run.rism_mdiis0: Program error make[3]: *** [Makefile:178: rism_mdiis0] Error 1 Running test to do basic MD (librism) (this tests the 3D-RISM-KH implementation) ./Run.rism_mdiis1: 40: mpinrun: not found ./Run.rism_mdiis1: Program error make[3]: *** [Makefile:181: rism_mdiis1] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpinrun -np 4 /home/lbep/AMBER/amber20///bin/rism3d.snglpnt.MPI ./Run.rism_sp: 48: mpinrun: not found ./Run.rism_sp: Program error make[3]: *** [Makefile:169: rism_sp] Error 1 Running test for 3D-RISM closure list (librism) (trajectory processing test) mpinrun -np 4 /home/lbep/AMBER/amber20///bin/rism3d.snglpnt.MPI ./Run.rism_sp_list: 43: mpinrun: not found ./Run.rism_sp_list: Program error make[3]: *** [Makefile:175: rism_sp_list] Error 1 DO_PARALLEL set to mpinrun -np 4 ./Run.rism_xmin: This test requires 1-2 processes for meaningful comparison. Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpinrun -np 4 /home/lbep/AMBER/amber20///bin/rism3d.snglpnt.MPI ./Run.rism_selftest_kh: 46: mpinrun: not found ./Run.rism_selftest_kh: Program error make[3]: *** [Makefile:187: rism_selftest_kh] Error 1 DO_PARALLEL set to mpinrun -np 4 ./Run.rism_sp_ljtol_bufferfit_fast: This test requires 1 or 2 processes for meaningful comparison. DO_PARALLEL set to mpinrun -np 4 ./Run.rism_sp_ljfit_boxset_fast: This test requires 1 or 2 processes for meaningful comparison. DO_PARALLEL set to mpinrun -np 4 ./Run.rism_sp_ljfit_bufferset_fast: This test requires 1 or 2 processes for meaningful comparison. DO_PARALLEL set to mpinrun -np 4 ./Run.rism_sp_ljset_bufferset_fast: This test requires 1 or 2 processes for meaningful comparison. DO_PARALLEL set to mpinrun -np 4 ./Run.rism_sp_ljset_bufferfit_fast: This test requires 1 or 2 processes for meaningful comparison. Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface with tree summation) mpinrun -np 4 /home/lbep/AMBER/amber20///bin/rism3d.snglpnt.MPI ./Run.rism_sp_tree_fast: 52: mpinrun: not found ./Run.rism_sp_tree_fast: Program error make[3]: *** [Makefile:238: rism_sp_tree_fast] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpinrun -np 4 /home/lbep/AMBER/amber20///bin/rism3d.snglpnt.MPI ./Run.rism_sp_nacl_fast: 48: mpinrun: not found ./Run.rism_sp_nacl_fast: Program error make[3]: *** [Makefile:241: rism_sp_nacl_fast] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpinrun -np 4 /home/lbep/AMBER/amber20///bin/rism3d.snglpnt.MPI ./Run.rism_sp_nacl_tree_fast: 48: mpinrun: not found ./Run.rism_sp_nacl_tree_fast: Program error make[3]: *** [Makefile:244: rism_sp_nacl_tree_fast] Error 1 DO_PARALLEL set to mpinrun -np 4 ./Run.rism_sp_astol_fast: This test requires 1 or 2 processes for meaningful comparison. make[3]: Target 'testrism' not remade because of errors. make[3]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/test/nab' make[2]: *** [Makefile:114: test.nab] Error 2 cd ../src/cpptraj/test && make -k test make[3]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' make test.complete summary make[4]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' No protocol specified No protocol specified MasterTest.sh: line 601: mpinrun: command not found MPI threads. make[5]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_General General tests cannot be run in parallel. SKIP: General tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Parallel CPPTRAJ: Parallel tests. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1-12.dat does not exist. ============================================================== possible FAILURE: file a1-6-12.dat does not exist. ============================================================== possible FAILURE: file phi2.dat does not exist. ============================================================== possible FAILURE: file rmsd.dat does not exist. ============================================================== possible FAILURE: file avg.rst7 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Parallel test with trajectory offset ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file offset.dat does not exist. ============================================================== possible FAILURE: file test.nc does not exist. ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Strip ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: One frame strip command test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dummy.pdb.1 does not exist. ============================================================== possible FAILURE: file dummy.rst7 does not exist. ============================================================== possible FAILURE: file strip.tz2.truncoct.parm7 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Unstrip (Lig/Rec/Complex) command test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file complex.tz2.truncoct.parm7 does not exist. ============================================================== possible FAILURE: file receptor.tz2.truncoct.parm7 does not exist. ============================================================== possible FAILURE: file ligand.tz2.truncoct.parm7 does not exist. ============================================================== possible FAILURE: file Ligand.crd does not exist. ============================================================== possible FAILURE: file Receptor.crd does not exist. ============================================================== possible FAILURE: file Complex.crd does not exist. ============================================================== CPPTRAJ: Multi frame strip command test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file res1.tz2.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_BrokenTraj Broken trajectory tests cannot be run in parallel. SKIP: Broken trajectory tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_TrajinOffset ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Normal trajectory read with offsets. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rem.crd.combined does not exist. ============================================================== CPPTRAJ: Gzipped trajectory read with offsets ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file gzip.rem.crd.combined does not exist. ============================================================== CPPTRAJ: Bzip2ed trajectory read with offsets ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file bzip2.rem.crd.combined does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Start argument offset ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file phi.dat.save does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_RemdTraj ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: CRD Replica Trajectory Run with offset ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1.offset.dat does not exist. ============================================================== CPPTRAJ: CRD Replica Trajectory Run ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1.crd.dat does not exist. ============================================================== CPPTRAJ: NetCDF Replica Trajectory Run test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1.nc.dat does not exist. ============================================================== expr: syntax error: unexpected argument ‘4’ ../MasterTest.sh: line 1003: [: : integer expression expected CPPTRAJ: CRD Replica Trajectory Run: Generating 300.00 traj ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: CRD Replica Trajectory Run: Generating 384.30 traj ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: CRD Replica Trajectory Run: Generating 492.20 traj ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: CRD Replica Trajectory Run: Generating 630.50 traj ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: CRD Replica Trajectory Run with remdout ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error cat: 'd1.ensemble.dat.?': No such file or directory diffing all.dat.save with all.dat possible FAILURE: check all.dat.dif ============================================================== possible FAILURE: file temp0.crd.300.00 does not exist. ============================================================== possible FAILURE: file temp0.crd.384.30 does not exist. ============================================================== possible FAILURE: file temp0.crd.492.20 does not exist. ============================================================== possible FAILURE: file temp0.crd.630.50 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_trajout_framerange Trajout frame range cannot be run in parallel. SKIP: Trajout frame range ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_PerResRMSD ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Per-Residue RMSD Test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file PerResRMSD.agr does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Per-Residue RMSD Test with averaging ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file perresavg.dat does not exist. ============================================================== CPPTRAJ: Per-Residue RMSD Test with residue centering. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file center.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_DSSP CPPTRAJ: Secstruct (DSSP) command test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dssp.gnu does not exist. ============================================================== possible FAILURE: file dssp.sum.agr does not exist. ============================================================== possible FAILURE: file total.agr does not exist. ============================================================== possible FAILURE: file DSSP.assign.dat does not exist. ============================================================== CPPTRAJ: Secstruct (DSSP) command test, Ptraj Format. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dssp.dat does not exist. ============================================================== possible FAILURE: file dssp.dat.sum does not exist. ============================================================== Secstruct (DSSP) command with changing number of residues. cannot be run in parallel. Skipped test: Secstruct (DSSP) command with changing number of residues. ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Secstruct (DSSP): SS assign output test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file assign.4.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: FtuFabI Assignment test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ftufabi.assign.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Center ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Center command test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file centered.crd does not exist. ============================================================== CPPTRAJ: Center origin command test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file origin.centered.crd does not exist. ============================================================== CPPTRAJ: Center origin mass command test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file origin.mass.centered.crd does not exist. ============================================================== CPPTRAJ: Center reference command test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ref.centered.crd does not exist. ============================================================== CPPTRAJ: Center point test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file point.centered.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Hbond CPPTRAJ: Solute Hbond test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nhb.dat does not exist. ============================================================== possible FAILURE: file avghb.dat does not exist. ============================================================== possible FAILURE: file nbb.dat does not exist. ============================================================== possible FAILURE: file hbavg.dat does not exist. ============================================================== possible FAILURE: file solutehb.agr does not exist. ============================================================== possible FAILURE: file lifehb.gnu does not exist. ============================================================== possible FAILURE: file avg.lifehb.gnu does not exist. ============================================================== possible FAILURE: file max.lifehb.gnu does not exist. ============================================================== possible FAILURE: file crv.lifehb.gnu does not exist. ============================================================== Solute Hbond test with disk caching cannot be run in parallel. Skipped test: Solute Hbond test with disk caching ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Solute-solvent hbond test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file solvhb.dat does not exist. ============================================================== possible FAILURE: file solvavg.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Hbond, no intramolecular hydrogen bonds test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file hbond.mol.dat does not exist. ============================================================== possible FAILURE: file mol.avg.dat does not exist. ============================================================== CPPTRAJ: Hbond, specified solute masks ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ud.dat does not exist. ============================================================== possible FAILURE: file uh.dat does not exist. ============================================================== possible FAILURE: file ua.dat does not exist. ============================================================== CPPTRAJ: Hbond, no angle cutoff test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file noacut.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Hbond, Bridge nointramol test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file bridgeintermol.dat does not exist. ============================================================== possible FAILURE: file avgbridgeintermol.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Hbond with imaging ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file hb1.dat does not exist. ============================================================== possible FAILURE: file hb2.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_NCrestart ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: NetCDF Restart Test - TXT->NetCDF ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: NetCDF Restart Test - NetCDF->TXT ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file text.rst7 does not exist. ============================================================== CPPTRAJ: NetCDF Restart w/ box Test - Txt->NetCDF ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: NetCDF Restart w/ box Test - NetCDF->Txt ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file text.rst7 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Image ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Orthorhombic imaged distance test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ortho.dat does not exist. ============================================================== CPPTRAJ: Non-orthorhombic imaged distance test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nonortho.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Orthorhombic coordinate imaging test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file image.crd does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Nonorthorhombic coordinate imaging test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file image2.crd does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Nonorthorhombic coordinate imaging test with familiar ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file image3.crd does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Nonorthorhombic coordinate imaging test with familiar and COM ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file image4.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Surf CPPTRAJ: Surface calculation test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file surf.dat does not exist. ============================================================== CPPTRAJ: Partial Surface calculation test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tsurf.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: LCPO test with GAFF atom types ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ral.surf.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Radgyr ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Radius of gyration command test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file radgyr.dat does not exist. ============================================================== possible FAILURE: file radgyr.mass.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Mask ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Mask single frame test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file mask.out does not exist. ============================================================== possible FAILURE: file mask.pdb.1 does not exist. ============================================================== possible FAILURE: file mask.mol2.1 does not exist. ============================================================== CPPTRAJ: Mask longer command test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file M.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Jcoupling ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: J-Coupling single frame test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Jcoupling.dat does not exist. ============================================================== CPPTRAJ: J-Coupling extended test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file jc.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Diffusion ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Diffusion test, no imaging. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file noimage.dat does not exist. ============================================================== possible FAILURE: file noimage.agr does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Diffusion test, old syntax. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file diff_a.xmgr does not exist. ============================================================== possible FAILURE: file diff_r.xmgr does not exist. ============================================================== possible FAILURE: file diff_x.xmgr does not exist. ============================================================== possible FAILURE: file diff_y.xmgr does not exist. ============================================================== possible FAILURE: file diff_z.xmgr does not exist. ============================================================== CPPTRAJ: Diffusion test, new syntax. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file WAT_O.agr does not exist. ============================================================== possible FAILURE: file DC.dat does not exist. ============================================================== CPPTRAJ: Diffusion test, nonorthogonal box ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Nonortho.dat does not exist. ============================================================== possible FAILURE: file Nonortho.agr does not exist. ============================================================== STFC diffusion tests cannot be run in parallel. Skipped test: STFC diffusion tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Outtraj ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: RMSD Test with outtraj. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsd.dat does not exist. ============================================================== possible FAILURE: file T1.crd does not exist. ============================================================== possible FAILURE: file test.crd does not exist. ============================================================== Outtraj Test with maxmin. cannot be run in parallel. Skipped test: Outtraj Test with maxmin. ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Charmm ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: CHARMM PSF/DCD test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file test.ala3.pdb.1 does not exist. ============================================================== CPPTRAJ: CHARMM DCD Write, step 1. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: CHARMM DCD Write, step 2. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file first.ala3.crd does not exist. ============================================================== CPPTRAJ: CHAMBER topology read/strip test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file strip.chamber.parm7 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Read CHARMM restart ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file run0.res_0.mol2 does not exist. ============================================================== CPPTRAJ: CHARMM PSF write ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cpptraj.psf does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: CHARMM COORdinates test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cpptraj.cor does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CharmmParams CPPTRAJ: Test updating topology with Charmm parameters (single residue) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file test3.parm7 does not exist. ============================================================== possible FAILURE: file testdata.prm does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Rotdif CPPTRAJ: Rotational diffusion calculation test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rvecs.dat does not exist. ============================================================== possible FAILURE: file matrices.dat does not exist. ============================================================== possible FAILURE: file deffs.dat does not exist. ============================================================== possible FAILURE: file rotdif.out does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_NetcdfTraj ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Convert mdcrd -> NetCDF ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Convert NetCDF -> mdcrd ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file trajectory_test.mdcrd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Runavg ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Coordinate Running Average test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file R1.dat does not exist. ============================================================== Coordinate Running Average Traj Write cannot be run in parallel. Skipped test: Coordinate Running Average Traj Write ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_RMSD ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Basic RMSD tests ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsd.dat does not exist. ============================================================== possible FAILURE: file rmsd.mass.dat does not exist. ============================================================== possible FAILURE: file vecs.dat does not exist. ============================================================== possible FAILURE: file rmsd.reftraj.dat does not exist. ============================================================== possible FAILURE: file rmsd.refcoords.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: RMS coordinate rotation/rotation matrices test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.norotate.crd does not exist. ============================================================== possible FAILURE: file tz2.rotate.crd does not exist. ============================================================== possible FAILURE: file rmatrices.dat does not exist. ============================================================== CPPTRAJ: RMS fit with no coordinates modification test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file NoMod.dat does not exist. ============================================================== possible FAILURE: file NoMod.crd.save does not exist. ============================================================== RMS fit to previous test cannot be run in parallel. Skipped test: RMS fit to previous test ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_2DRMS ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: 2D RMSD Test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsd2.dat does not exist. ============================================================== CPPTRAJ: 2D RMSD Test, mass-weighted. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsd.mass.dat does not exist. ============================================================== CPPTRAJ: 2D RMSD Test with reference trajectory ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsd1.dat does not exist. ============================================================== CPPTRAJ: 2D DME Test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dme.dat does not exist. ============================================================== CPPTRAJ: 2D RMSD with reference mask test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file trp.dat does not exist. ============================================================== CPPTRAJ: 2D RMSD test, no fitting. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nofit.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Mol2 Mol2 tests cannot be run in parallel. SKIP: Mol2 tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_NAstruct ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: NAstruct command test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file BP.adh026.dat does not exist. ============================================================== possible FAILURE: file BPstep.adh026.dat does not exist. ============================================================== possible FAILURE: file Helix.adh026.dat does not exist. ============================================================== possible FAILURE: file BP.baseref.dat does not exist. ============================================================== possible FAILURE: file BPstep.baseref.dat does not exist. ============================================================== possible FAILURE: file Helix.baseref.dat does not exist. ============================================================== possible FAILURE: file BPstep.groove.dat does not exist. ============================================================== possible FAILURE: file BP.GuessBP.dat does not exist. ============================================================== possible FAILURE: file BPstep.GuessBP.dat does not exist. ============================================================== possible FAILURE: file Helix.GuessBP.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Average CPPTRAJ: Average Test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file test.pdb does not exist. ============================================================== possible FAILURE: file test2.pdb does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Pucker ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Pucker command test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file pucker.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: 5-member ring pucker, Cremer & Pople Furanoid test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file CremerF.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: 6-member ring pucker, Cremer & Pople Pyranoid test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file CremerP.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_AtomMap ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: AtomMap Test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file initial.mol2 does not exist. ============================================================== possible FAILURE: file atommap.dat does not exist. ============================================================== possible FAILURE: file reordered.pdb does not exist. ============================================================== possible FAILURE: file reordered.mol2 does not exist. ============================================================== possible FAILURE: file rmsd.dat does not exist. ============================================================== possible FAILURE: file fit.mol2 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: AtomMap with 'rmsfit' ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsout.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Atom map charmm->amber atom order ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file map.chm_to_amb.dat does not exist. ============================================================== CPPTRAJ: Atom map charmm->amber atom order, by residue ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file map.byres.chm_to_amb.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Datafile ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Data file output precision test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file prec.dat does not exist. ============================================================== CPPTRAJ: Standard -> Grace Data ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Grace -> Standard Data ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file a1.dat does not exist. ============================================================== CPPTRAJ: X column format/precision test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file xprec.dat does not exist. ============================================================== CPPTRAJ: Data file group by name test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file byname.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Data file group by aspect test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dssp.dat does not exist. ============================================================== possible FAILURE: file byidx.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Radial ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Radial test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Radial.agr does not exist. ============================================================== possible FAILURE: file cRadial.agr does not exist. ============================================================== possible FAILURE: file WatO-Trp4.agr does not exist. ============================================================== possible FAILURE: file WatO-Trp4.raw.agr does not exist. ============================================================== possible FAILURE: file WatO-Trp4.byres.agr does not exist. ============================================================== possible FAILURE: file WatO-Trp.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Hist CPPTRAJ: 1D/2D Histogram Analysis test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file hist.gnu does not exist. ============================================================== possible FAILURE: file hist.agr does not exist. ============================================================== possible FAILURE: file freeE.gnu does not exist. ============================================================== possible FAILURE: file norm.gnu does not exist. ============================================================== possible FAILURE: file phipsihist.agr does not exist. ============================================================== possible FAILURE: file phipsikde.agr does not exist. ============================================================== CPPTRAJ: 3D histogram test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file hist.dx does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Closest ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Closest command test using first solvent atom. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file first.Closest.pdb.1 does not exist. ============================================================== possible FAILURE: file closestmols.dat does not exist. ============================================================== possible FAILURE: file closest.tz2.truncoct.parm7 does not exist. ============================================================== CPPTRAJ: Closest command test using all solvent atoms. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file all.Closest.pdb.1 does not exist. ============================================================== CPPTRAJ: Closest command test, using mask center ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file closest10.center2_4.crd does not exist. ============================================================== possible FAILURE: file closest10.mols.dat does not exist. ============================================================== CPPTRAJ: Closest command test, using mask center and solvent mask ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file solventmask.dat does not exist. ============================================================== CPPTRAJ: Closest command test, solvent mask, water oxygen only ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file wato.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_DRMSD CPPTRAJ: Distance RMSD test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file drmsd.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster CPPTRAJ: Cluster command test, in-memory pairwise distances. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cnumvtime.dat does not exist. ============================================================== possible FAILURE: file avg.summary.dat does not exist. ============================================================== possible FAILURE: file summary.dat does not exist. ============================================================== possible FAILURE: file cpop.agr does not exist. ============================================================== CPPTRAJ: Cluster command test, read pairwise distances. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file summary2.dat does not exist. ============================================================== possible FAILURE: file normpop.agr does not exist. ============================================================== CPPTRAJ: Cluster command test, read NetCDF pairwise distances. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file summary3.dat does not exist. ============================================================== possible FAILURE: file normframe.agr does not exist. ============================================================== CPPTRAJ: Cluster command test, write ASCII pairwise distances. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Cluster command test, read ASCII pairwise distances. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cascii.dat.save does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster_Sieve CPPTRAJ: Cluster, nosieve ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nosieve.info.dat does not exist. ============================================================== possible FAILURE: file nosieve.half.dat does not exist. ============================================================== possible FAILURE: file nosieve.sil.cluster.dat does not exist. ============================================================== CPPTRAJ: Cluster, sieve5 ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file sieve5.info.dat does not exist. ============================================================== possible FAILURE: file sieve5.half.dat does not exist. ============================================================== possible FAILURE: file sieve5.sil.cluster.dat does not exist. ============================================================== CPPTRAJ: Cluster, nosieve savepairdist ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nosieve.info.dat does not exist. ============================================================== possible FAILURE: file nosieve.half.dat does not exist. ============================================================== possible FAILURE: file nosieve.sil.cluster.dat does not exist. ============================================================== CPPTRAJ: Cluster, nosieve loadpairdist ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nosieve.info.dat does not exist. ============================================================== possible FAILURE: file nosieve.half.dat does not exist. ============================================================== possible FAILURE: file nosieve.sil.cluster.dat does not exist. ============================================================== CPPTRAJ: Cluster, sieve5 savepairdist ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file sieve5.info.dat does not exist. ============================================================== possible FAILURE: file sieve5.half.dat does not exist. ============================================================== possible FAILURE: file sieve5.sil.cluster.dat does not exist. ============================================================== possible FAILURE: file sieve5.nc.c0 does not exist. CPPTRAJ: Cluster, sieve5 loadpairdist ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file sieve5.info.dat does not exist. ============================================================== possible FAILURE: file sieve5.half.dat does not exist. ============================================================== possible FAILURE: file sieve5.sil.cluster.dat does not exist. ============================================================== CPPTRAJ: Cluster, nosieve pairwisecache none ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nosieve.info.dat does not exist. ============================================================== possible FAILURE: file nosieve.half.dat does not exist. ============================================================== possible FAILURE: file nosieve.sil.cluster.dat does not exist. ============================================================== CPPTRAJ: Cluster, sieve5 pairwisecache none ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file sieve5.info.dat does not exist. ============================================================== possible FAILURE: file sieve5.half.dat does not exist. ============================================================== possible FAILURE: file sieve5.sil.cluster.dat does not exist. ============================================================== CPPTRAJ: Cluster, random ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file random.info.dat does not exist. ============================================================== possible FAILURE: file random.half.dat does not exist. ============================================================== possible FAILURE: file random.sil.cluster.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster_RandomSieve CPPTRAJ: Cluster test with random sieve (Save Pairwise Distances). ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file random.info.dat does not exist. ============================================================== possible FAILURE: file random.summary.dat does not exist. ============================================================== CPPTRAJ: Cluster test with random sieve (Load Pairwise Distances). ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file random.info.dat does not exist. ============================================================== possible FAILURE: file random.summary.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster_DataSet CPPTRAJ: Clustering, One DataSet ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file oneds.info.dat does not exist. ============================================================== possible FAILURE: file eps_v_n.dat does not exist. ============================================================== possible FAILURE: file cvt.dat does not exist. ============================================================== CPPTRAJ: Clustering, Two DataSets ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file twods.info.dat does not exist. ============================================================== CPPTRAJ: Clustering, dihedral DataSet ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file onedihds.info.dat does not exist. ============================================================== CPPTRAJ: Clustering, two dihedral DataSets ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file twodihds.info.dat does not exist. ============================================================== CPPTRAJ: Clustering, dihedral DataSet, K-means ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file onedihds.kmeans.info.dat does not exist. ============================================================== CPPTRAJ: Clustering, two dihedral DataSets, K-means ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file twodihds.kmeans.info.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster_DBSCAN CPPTRAJ: DBSCAN test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rvc.dat does not exist. ============================================================== CPPTRAJ: DBSCAN automatic parameter determination test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Kdist.4.dat does not exist. ============================================================== CPPTRAJ: DBSCAN kdist map test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Kmatrix.gnu does not exist. ============================================================== CPPTRAJ: DBSCAN with sieve ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file sieveinfo.dat.2 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster_Kmeans CPPTRAJ: Cpptraj Kmeans ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file summary.dat does not exist. ============================================================== possible FAILURE: file info.dat does not exist. ============================================================== possible FAILURE: file cpptraj.crd.c0 does not exist. ============================================================== CPPTRAJ: Cpptraj Kmeans random ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file random.dat does not exist. ============================================================== possible FAILURE: file rinfo.dat does not exist. ============================================================== possible FAILURE: file random.crd.c0 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster_SymmRMSD CPPTRAJ: Clustering with symmetry-corrected RMSD metric (also 2D SRMSD) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rms.summary.dat does not exist. ============================================================== possible FAILURE: file rms.info.dat does not exist. ============================================================== possible FAILURE: file srmsd.summary.dat does not exist. ============================================================== possible FAILURE: file srmsd.info.dat does not exist. ============================================================== possible FAILURE: file 2drms.gnu does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster_TrajWrites CPPTRAJ: Cluster command test, coordinate writes. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Cluster command test, coordinate writes using info file. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file clusterinfo.txt does not exist. ============================================================== possible FAILURE: file cluster.c0 does not exist. ============================================================== possible FAILURE: file rep.c8.1.crd does not exist. ============================================================== possible FAILURE: file single does not exist. ============================================================== possible FAILURE: file avg.summary.dat does not exist. ============================================================== possible FAILURE: file lifetime.dat does not exist. ============================================================== possible FAILURE: file Avg.c0.rst7 does not exist. ============================================================== possible FAILURE: file fromInfo.c0 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster_Dpeaks CPPTRAJ: Density peaks clustering test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dpeaks.dat does not exist. ============================================================== possible FAILURE: file summary.dat does not exist. ============================================================== possible FAILURE: file info.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cluster_Nreps CPPTRAJ: Clustering with specified # reps ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file clusters.2.dat does not exist. ============================================================== possible FAILURE: file summary.2.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_IRED CPPTRAJ: IRED vector/matrix test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ired.vec does not exist. ============================================================== possible FAILURE: file v0.cmt does not exist. ============================================================== possible FAILURE: file plateau.norm.dat does not exist. ============================================================== possible FAILURE: file v0.cjt does not exist. ============================================================== possible FAILURE: file orderparam does not exist. ============================================================== possible FAILURE: file matrix_ds2.dat does not exist. ============================================================== possible FAILURE: file noe does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_RandomizeIons ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: randomizeions test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file random.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Molsurf ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Molsurf test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file msurf.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Corr CPPTRAJ: Correlation test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file corr.dat does not exist. ============================================================== possible FAILURE: file cross.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CheckStructure ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Structure Check ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file report.dat does not exist. ============================================================== possible FAILURE: file nprob.dat does not exist. ============================================================== CPPTRAJ: Structure Check with Around and Skip ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file skip.dat does not exist. ============================================================== possible FAILURE: file d1.dat does not exist. ============================================================== CPPTRAJ: Structure Check with PBC ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.dat does not exist. ============================================================== CPPTRAJ: Structure Check with Around ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file around.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_RmsAvgCorr CPPTRAJ: RmsAvgCorr Reference ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmscorr.dat does not exist. ============================================================== possible FAILURE: file rmscorr.10.dat does not exist. ============================================================== CPPTRAJ: RmsAvgCorr First ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmscorr.first.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Contacts Contacts test cannot be run in parallel. SKIP: Contacts test ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Principal ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Principal Test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Ctest.crd does not exist. ============================================================== possible FAILURE: file eigen.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_ClusterDihedral clusterdihedral test cannot be run in parallel. SKIP: clusterdihedral test ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Vector ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Basic vector tests ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file vtest.dat.0 does not exist. ============================================================== possible FAILURE: file vtest.dat.1 does not exist. ============================================================== possible FAILURE: file vtest.dat.2 does not exist. ============================================================== possible FAILURE: file vtest.dat.3 does not exist. ============================================================== possible FAILURE: file vtest.dat.4 does not exist. ============================================================== possible FAILURE: file vtest.dat.5 does not exist. ============================================================== possible FAILURE: file vtest.dat.6 does not exist. ============================================================== possible FAILURE: file vtest.dat.7 does not exist. ============================================================== possible FAILURE: file v8.mol2 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Test vector center with magnitude ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file avgcoord.out does not exist. ============================================================== possible FAILURE: file res5.out does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Momentum/velocity vector test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file vtest.dat.9 does not exist. ============================================================== possible FAILURE: file vtest.dat.10 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Force vector test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file vtest.dat.11 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Matrix ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Matrix Tests ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file mtest.0.dat does not exist. ============================================================== possible FAILURE: file mtest.1.dat does not exist. ============================================================== possible FAILURE: file mtest.2.dat does not exist. ============================================================== possible FAILURE: file mtest.3.dat does not exist. ============================================================== possible FAILURE: file mtest.4.dat does not exist. ============================================================== possible FAILURE: file mtest.5.dat does not exist. ============================================================== possible FAILURE: file mtest.6.dat does not exist. ============================================================== possible FAILURE: file mtest.7.dat does not exist. ============================================================== possible FAILURE: file mtest.8.dat does not exist. ============================================================== possible FAILURE: file mtest.9.dat does not exist. ============================================================== possible FAILURE: file mtest.10.dat does not exist. ============================================================== possible FAILURE: file mtest.11.dat does not exist. ============================================================== possible FAILURE: file mtest.12.dat does not exist. ============================================================== possible FAILURE: file mtest.13.dat does not exist. ============================================================== CPPTRAJ: Generate matrix with trajectory start/stop/offset ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Generate matrix with action stop/start/offset ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.dist.ca.matrix.dat.save does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_AtomicFluct CPPTRAJ: Atomic fluctuations test [@C,CA,N byres bfactor]. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fluct.1.dat does not exist. ============================================================== CPPTRAJ: Atomic fluctuations test [:2-12 byatom]. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fluct.2.dat does not exist. ============================================================== CPPTRAJ: Atomic fluctuations test [bymask :3,4,5]. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fluct.3.dat does not exist. ============================================================== CPPTRAJ: Atomic fluctuations test [start 10 stop 30 offset 2 byres bfactor]. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fluct.4.dat does not exist. ============================================================== CPPTRAJ: Atomicfluct test with ADP output ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dpdp.fluct.dat does not exist. ============================================================== possible FAILURE: file dpdp.adp.dat does not exist. ============================================================== possible FAILURE: file dpdp.adp.pdb does not exist. ============================================================== possible FAILURE: file myfluct.adp.dat does not exist. ============================================================== possible FAILURE: file heavy.adp.pdb does not exist. ============================================================== CPPTRAJ: Atomicfluct test with PDB B-factor/occupancy output. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fluct.2.pdb does not exist. ============================================================== possible FAILURE: file occ.2.pdb does not exist. ============================================================== possible FAILURE: file scale.2.pdb does not exist. ============================================================== possible FAILURE: file fluct.1.pdb does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Grid ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Dipole test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file out.dipole does not exist. ============================================================== CPPTRAJ: Grid test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file out.xplor does not exist. ============================================================== possible FAILURE: file out.dx does not exist. ============================================================== possible FAILURE: file byres.dx does not exist. ============================================================== possible FAILURE: file bymol.dx does not exist. ============================================================== CPPTRAJ: OpenDX Grid read test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file out.dx.2 does not exist. ============================================================== CPPTRAJ: Grid with specified center test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file test.dx does not exist. ============================================================== CPPTRAJ: Grid with box center offset test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file box.dx does not exist. ============================================================== CPPTRAJ: Grid with mask center offset test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file mask.dx does not exist. ============================================================== CPPTRAJ: Non-orthogonal grid test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nonortho.dx does not exist. ============================================================== CPPTRAJ: Non-orthogonal grid centered on bin center and wrapped test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nonortho_wrap.dx does not exist. ============================================================== CPPTRAJ: Grid generation from 'bounds' test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file bounds.dat does not exist. ============================================================== possible FAILURE: file bounds.xplor does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Unwrap Unwrap tests cannot be run in parallel. SKIP: Unwrap tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Project CPPTRAJ: Projection ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file project.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Analyze_Modes CPPTRAJ: Modes analysis, RMS fluctuations ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fluct.dat does not exist. ============================================================== CPPTRAJ: Modes analysis, displacements ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file displ.dat does not exist. ============================================================== CPPTRAJ: Modes analysis, dipole correlation ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file corr.dat does not exist. ============================================================== CPPTRAJ: Modes analysis, pseudo trajectory creation test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file modestest.2.crd does not exist. ============================================================== CPPTRAJ: Modes analysis, RMSIP and eigenvalue fraction test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsip.dat does not exist. ============================================================== possible FAILURE: file eigenval.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Watershell ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Watershell Test, non-orthorhombic imaging. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ws.agr does not exist. ============================================================== CPPTRAJ: Watershell Test, orthorhombic imaging. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ws.ortho.agr does not exist. ============================================================== CPPTRAJ: Watershell Test, no imaging. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ws.noimage.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_AnalysisRunAvg ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Analysis Running Average ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file running_avg.dat does not exist. ============================================================== possible FAILURE: file cumulative_avg.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Volmap ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: VMD VolMap Algorithm test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file volmap3.dx does not exist. ============================================================== possible FAILURE: file peaks1.xyz does not exist. ============================================================== VMD VolMap Algorithm longer tests is a long test and long tests disabled. Use 'long' to run. Skipped test: VMD VolMap Algorithm longer tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_SPAM ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: SPAM Test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file summary.dat does not exist. ============================================================== possible FAILURE: file spam.info does not exist. ============================================================== possible FAILURE: file spam.dat does not exist. ============================================================== CPPTRAJ: SPAM Pure Solvent Test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file spampure.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_LIE ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: LIE test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file TCL.out does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Density ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Density along axis tests ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file number_density.dat does not exist. ============================================================== possible FAILURE: file mass_density.dat does not exist. ============================================================== possible FAILURE: file charge_density.dat does not exist. ============================================================== possible FAILURE: file electron_density.dat does not exist. ============================================================== CPPTRAJ: Multi-frame density along axis test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.wato.agr does not exist. ============================================================== CPPTRAJ: Total system density test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file total.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_LipidOrder Lipid Order Parameter Test cannot be run in parallel. SKIP: Lipid Order Parameter Test ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_LipidSCD ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Basic lipid order parameter test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ol1.dat does not exist. ============================================================== possible FAILURE: file ol2.dat does not exist. ============================================================== possible FAILURE: file ol3.agr does not exist. ============================================================== CPPTRAJ: New Lipid Order Parameter Test, DOPC. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dopc.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_PairDist CPPTRAJ: PairDist Test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Pr.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_ReadData CPPTRAJ: Read vector data test (no origins, origins) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file v6and7.dat does not exist. ============================================================== CPPTRAJ: Read vector data set (origins, no origins) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file v7and6.dat does not exist. ============================================================== CPPTRAJ: Read Amber output test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file MD.ene.dat does not exist. ============================================================== CPPTRAJ: Read CHARMM output test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rex-d.dat does not exist. ============================================================== CPPTRAJ: 3D data read/write test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file out.dx does not exist. ============================================================== CPPTRAJ: Standard 3D data write test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Standard 3D data read test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file out2.dx does not exist. ============================================================== CPPTRAJ: Standard 3D data read/append test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file append.dat does not exist. ============================================================== CPPTRAJ: Standard 3D data, sparse ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file out3.dx does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Nonorthogonal grid standard write/read tests. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file truncsparse.dat does not exist. ============================================================== possible FAILURE: file truncoct.dat.save does not exist. ============================================================== possible FAILURE: file truncoct.dat.save does not exist. ============================================================== CPPTRAJ: Read specific columns test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file xyz.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_GIST GIST tests cannot be run in parallel. SKIP: GIST tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_GIST_Order GIST tetrahedral water cluster tests cannot be run in parallel. SKIP: GIST tetrahedral water cluster tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_systemVF ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Amber NetCDF trajectory with Velocity/Force test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file test.systemVF.nc does not exist. ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_AtomicCorr CPPTRAJ: Atomic Correlation test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file acorr.gnu does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_AutoCorr CPPTRAJ: AutoCorr test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ac.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Box ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Box Test (Add box info) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file addbox.rst7.1 does not exist. ============================================================== possible FAILURE: file addbox.rst7.10 does not exist. ============================================================== CPPTRAJ: Box test (Modify box length) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file modX.rst7.1 does not exist. ============================================================== possible FAILURE: file modX.rst7.10 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_AtomTypeSelect CPPTRAJ: Selection by atom type test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsd.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_AvgRef CPPTRAJ: Parallel, average reference coordinates. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Parallel, RMSD Test with averaged reference coordinates. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsavg.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Crank_Stat CPPTRAJ: Crankshaft test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file crank.dat does not exist. ============================================================== possible FAILURE: file results.dat does not exist. ============================================================== possible FAILURE: file stat.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CreateCrd CPPTRAJ: COORDS data set creation and CRDFLUCT test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file crd1.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: COORDS data set creation with velocities test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file crd0.rst7 does not exist. ============================================================== possible FAILURE: file crd1.rst7 does not exist. ============================================================== CPPTRAJ: TRAJ data set creation and CRDFLUCT test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file crd1.dat does not exist. ============================================================== CPPTRAJ: TRAJ data set creation with velocities test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file crd2.rst7 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: COORDS data set append test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file crd3.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_AutoImage ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: AutoImage test (split DNA duplex) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file reimage.mdcrd does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: AutoImage test, use anchor mask ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file image.G3_3A.rst7 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_LoadCrd CPPTRAJ: LoadCrd test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1-10.dat does not exist. ============================================================== CPPTRAJ: LoadTraj test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1-10.dat does not exist. ============================================================== CPPTRAJ: LoadTraj from trajin test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1-10.dat does not exist. ============================================================== CPPTRAJ: LoadCrd append from multiple files test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1-12.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_MultiVector CPPTRAJ: Multivector test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file NH.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Lifetime CPPTRAJ: Lifetime test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file avg.life.5.gnu does not exist. ============================================================== possible FAILURE: file max.life.5.gnu does not exist. ============================================================== possible FAILURE: file life.5.gnu does not exist. ============================================================== possible FAILURE: file crv.life.5.gnu does not exist. ============================================================== possible FAILURE: file solutehb.gnu does not exist. ============================================================== Lifetime test with data set caching cannot be run in parallel. Skipped test: Lifetime test with data set caching CPPTRAJ: Lifetime average and cumulative average test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file perres.avg.gnu does not exist. ============================================================== possible FAILURE: file perres.cumulative.gnu does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_FFT CPPTRAJ: FFT test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fft.agr does not exist. ============================================================== possible FAILURE: file fft1.agr does not exist. ============================================================== possible FAILURE: file fft2.agr does not exist. ============================================================== possible FAILURE: file fft3.agr does not exist. ============================================================== possible FAILURE: file fft4.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Timecorr CPPTRAJ: Timecorr test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file v1.auto.dat does not exist. ============================================================== possible FAILURE: file v1v2.cross.dat does not exist. ============================================================== possible FAILURE: file v1.dplr.auto.dat does not exist. ============================================================== possible FAILURE: file v1v2.dplr.cross.dat does not exist. ============================================================== possible FAILURE: file v1.o0.auto.dat does not exist. ============================================================== possible FAILURE: file v1.o1.auto.dat does not exist. ============================================================== possible FAILURE: file tz2.2.3.cross.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CrossCorr CPPTRAJ: CrossCorr test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cc.gnu does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_SymmRmsd ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: SymmRmsd ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsd.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: ASP symmetry-corrected RMSD test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ASP.rmsd.dat does not exist. ============================================================== possible FAILURE: file ASP.remap.crd does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: GLU symmetry-corrected RMSD test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file GLU.rmsd.dat does not exist. ============================================================== possible FAILURE: file GLU.remap.crd does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: TYR symmetry-corrected RMSD test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file TYR.rmsd.dat does not exist. ============================================================== possible FAILURE: file TYR.remap.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Multidihedral ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Multidihedral test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dihedral.dat does not exist. ============================================================== possible FAILURE: file dihedral2.dat does not exist. ============================================================== possible FAILURE: file all.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Multidihedral Nucleotide CHI test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file chin.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Multidihedral protein dihedrals test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file arg.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Multidihedral cyclic molecule test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cyclic.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Ensemble_MREMD expr: syntax error: unexpected argument ‘8’ ../MasterTest.sh: line 1003: [: : integer expression expected CPPTRAJ: M-REMD sort test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Strip.sorted.crd.0 does not exist. ============================================================== possible FAILURE: file Strip.sorted.crd.1 does not exist. ============================================================== possible FAILURE: file Strip.sorted.crd.2 does not exist. ============================================================== possible FAILURE: file Strip.sorted.crd.3 does not exist. ============================================================== possible FAILURE: file Strip.sorted.crd.4 does not exist. ============================================================== possible FAILURE: file Strip.sorted.crd.5 does not exist. ============================================================== possible FAILURE: file Strip.sorted.crd.6 does not exist. ============================================================== possible FAILURE: file Strip.sorted.crd.7 does not exist. ============================================================== CPPTRAJ: M-REMD actions test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error cat: 'rmsd.dat.?': No such file or directory cat: 'nhbond.dat.?': No such file or directory cat: 'hbavg.dat.?': No such file or directory possible FAILURE: file avg.rst7.2 does not exist. ============================================================== possible FAILURE: file avg.rst7.5 does not exist. ============================================================== CPPTRAJ: M-REMD ensemble outtraj test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Outtraj.crd.0 does not exist. ============================================================== possible FAILURE: file Outtraj.crd.1 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: M-REMD no sort, running average test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error cat: 'RA.dat.?': No such file or directory CPPTRAJ: M-REMD, generate RMS data ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: M-REMD, meltcurve analysis ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file melt.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_MakeStructure ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Basic makestructure test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file pp2.rst7 does not exist. ============================================================== possible FAILURE: file dihedrals.dat does not exist. ============================================================== possible FAILURE: file dihedrals2.dat does not exist. ============================================================== possible FAILURE: file dihedrals3.dat does not exist. ============================================================== CPPTRAJ: Makestructure test with reference. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fromref.pdb.1 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Rotate ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Rotation (and inverse) of coords from matrices ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fromMatrices.crd does not exist. ============================================================== possible FAILURE: file inverse.crd does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Rotate with defined axis ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file TCS.rotated.mol2 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Integrate CPPTRAJ: Integration test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file curve.dat does not exist. ============================================================== possible FAILURE: file int.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_NativeContacts CPPTRAJ: NativeContacts test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nc.hp1.ca.dat does not exist. ============================================================== possible FAILURE: file nc1.pdb does not exist. ============================================================== possible FAILURE: file nc.hp2.ca.dat does not exist. ============================================================== possible FAILURE: file nc2.contacts.dat does not exist. ============================================================== possible FAILURE: file nc2.res.dat does not exist. ============================================================== possible FAILURE: file NC2.series.dat does not exist. ============================================================== possible FAILURE: file nc.all.res.dat does not exist. ============================================================== possible FAILURE: file native.resmap.gnu does not exist. ============================================================== possible FAILURE: file nonnative.resmap.gnu does not exist. ============================================================== NativeContacts test, save non-native contacts, residue time series cannot be run in parallel. Skipped test: NativeContacts test, save non-native contacts, residue time series ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CheckChiral CPPTRAJ: Check chirality test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file chiral.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Energy CPPTRAJ: Simple energy tests ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ene.agr does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Test kinetic energy calculation ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file short.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Test total energy calculation ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_LESsplit ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: LES split/average test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file splittraj.0 does not exist. ============================================================== possible FAILURE: file avg.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_PermuteDihedrals ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: PermuteDihedrals interval -120, phi psi ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rotations.mdcrd does not exist. ============================================================== CPPTRAJ: PermuteDihedrals, random rotations ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file random.mol2.1 does not exist. ============================================================== possible FAILURE: file RAND.mol2 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CCP4 CPPTRAJ: CCP4 read/write and DX conversion test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fav8.dx does not exist. ============================================================== possible FAILURE: file fav8.ccp4 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_DihCovar ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Dihedral Covariance Matrix Test (parallel, create matrix) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Dihedral Covariance Matrix Test (parallel, projection) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dihcovar.dat does not exist. ============================================================== possible FAILURE: file modes.dihcovar.dat does not exist. ============================================================== possible FAILURE: file dih.project.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CurveFit CPPTRAJ: Curve fitting test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file curve.dat does not exist. ============================================================== CPPTRAJ: Curve fitting multi-exponential tests. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file curve1.dat does not exist. ============================================================== possible FAILURE: file results1.dat does not exist. ============================================================== possible FAILURE: file Kcurve.dat does not exist. ============================================================== possible FAILURE: file PKcurve.dat does not exist. ============================================================== CPPTRAJ: Curve fitting, custom output range. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file curve2.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Multicurve CPPTRAJ: Multicurve test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file curves.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_DataSetAverage CPPTRAJ: Data set averaging and averaging over all sets test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file output.dat does not exist. ============================================================== possible FAILURE: file avg.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_VectorMath CPPTRAJ: Vector dot/cross product test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dotproduct.dat does not exist. ============================================================== possible FAILURE: file v1init_dot_v1.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Esander SANDER energy tests (long) is a long test and long tests disabled. Use 'long' to run. SKIP: SANDER energy tests (long) ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Esander_Short ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Energy via sander API short tests (GB/PME) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file gb.dat does not exist. ============================================================== possible FAILURE: file pme.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Temperature ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Temperature test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file T.dat does not exist. ============================================================== CPPTRAJ: Temperature with SHAKE on hydrogens. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file T2.dat does not exist. ============================================================== CPPTRAJ: Temperature with SHAKE on all atoms. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file T3.dat does not exist. ============================================================== possible FAILURE: file T4.dat does not exist. ============================================================== CPPTRAJ: Temperature calc with extra points. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file T.XP.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Spline CPPTRAJ: Spline test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file spline.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_KDE CPPTRAJ: KDE test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file kde.dat does not exist. ============================================================== CPPTRAJ: KDE with Kullback-Leibler divergence test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file kl.dat does not exist. ============================================================== possible FAILURE: file final.dat does not exist. ============================================================== possible FAILURE: file divergence.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Wavelet CPPTRAJ: Wavelet analysis test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file wavelet.gnu does not exist. ============================================================== CPPTRAJ: Wavelet WAFEX test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cluster.gnu does not exist. ============================================================== possible FAILURE: file cluster.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CIF ../MasterTest.sh: line 993: [: : integer expression expected CIF read test cannot be run in parallel. Skipped test: CIF read test CPPTRAJ: Generate offset traj from PDB ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Generate offset traj from CIF ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file temp1.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_PDB ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: PDB format read/write test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file test.pdb does not exist. ============================================================== possible FAILURE: file chainA.dat does not exist. ============================================================== possible FAILURE: file oresnum.dat does not exist. ============================================================== PQR file write with various radii cannot be run in parallel. Skipped test: PQR file write with various radii ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Align ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Align Tests. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rmsd.dat does not exist. ============================================================== possible FAILURE: file rmsd.mass.dat does not exist. ============================================================== possible FAILURE: file rmsd.reftraj.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_VelocityAutoCorr ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Velocity autocorrelation test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file VAC.agr does not exist. ============================================================== possible FAILURE: file diff.dat does not exist. ============================================================== possible FAILURE: file VAC2.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_VelFrc Read separate velocity/force trajectory data tests cannot be run in parallel. SKIP: Read separate velocity/force trajectory data tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_RotateDihedral CPPTRAJ: Rotate dihedral to target value. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.rotate.1.mol2 does not exist. ============================================================== CPPTRAJ: Rotate dihedral by increment ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.rotate.2.mol2 does not exist. ============================================================== CPPTRAJ: Rotate dihedral in TRAJ data set ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.rotate.3.mol2 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_DataSetCmd CPPTRAJ: Data Set commands test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file avg.dat does not exist. ============================================================== possible FAILURE: file D4.dat does not exist. ============================================================== possible FAILURE: file matrix.dat does not exist. ============================================================== possible FAILURE: file matrix2.dat does not exist. ============================================================== possible FAILURE: file Keep1.dat does not exist. ============================================================== possible FAILURE: file Keep2.dat does not exist. ============================================================== possible FAILURE: file Drop1.dat does not exist. ============================================================== possible FAILURE: file Drop2.dat does not exist. ============================================================== possible FAILURE: file VXYZ.dat does not exist. ============================================================== possible FAILURE: file Invert.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Remap ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Remap Test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file reordered.mol2 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CompareTop Compare topology test cannot be run in parallel. SKIP: Compare topology test ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Filter Filter tests cannot be run in parallel. SKIP: Filter tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CombineCrd Combine COORDS tests cannot be run in parallel. SKIP: Combine COORDS tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_TopInfo CPPTRAJ: Topology info print test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file atoms.dat does not exist. ============================================================== possible FAILURE: file residues.dat does not exist. ============================================================== possible FAILURE: file bonds.dat does not exist. ============================================================== possible FAILURE: file angles.dat does not exist. ============================================================== possible FAILURE: file dihedrals.dat does not exist. ============================================================== possible FAILURE: file masscharge.dat does not exist. ============================================================== possible FAILURE: file molecules.dat does not exist. ============================================================== possible FAILURE: file molshort.dat does not exist. ============================================================== possible FAILURE: file molselect.dat does not exist. ============================================================== possible FAILURE: file molselect2.dat does not exist. ============================================================== possible FAILURE: file ChargeMass.dat does not exist. ============================================================== CPPTRAJ: Topology info with reference coords test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file values.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_GromacsTrr ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: TRR force/velocity read -> NetCDF write test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cpptraj.nc does not exist. ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: TRR force/velocity read -> TRR write test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error diffing nvt.2frame.trr with cpptraj.trr PASSED ============================================================== CPPTRAJ: CRD => TRR ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: TRR => CRD ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file temp.crd does not exist. ============================================================== GMX TRR append test cannot be run in parallel. Skipped test: GMX TRR append test ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: GMX: CRD with offset ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: GMX: TRR with offset ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file total1.out does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_GromacsXtc ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: XTC read test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cpptraj.nc does not exist. XTC write test cannot be run in parallel. Skipped test: XTC write test GMX XTC append test cannot be run in parallel. Skipped test: GMX XTC append test GMX XTC offset test cannot be run in parallel. Skipped test: GMX XTC offset test ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_GromacsTNG TNG read test requires TNG file. Cpptraj was compiled without TNG file support. ../MasterTest.sh: line 993: [: : integer expression expected SKIP: TNG read test ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Ewald ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Direct sum test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file directsum.0 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Ewald test (NaCl crystal) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ewald.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Ewald test (trunc. oct) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ew_tz2.dat does not exist. ============================================================== Ewald test (trunc. oct), 10 frames is a long test and long tests disabled. Use 'long' to run. Skipped test: Ewald test (trunc. oct), 10 frames Ewald test (ortho), 10 frames is a long test and long tests disabled. Use 'long' to run. Skipped test: Ewald test (ortho), 10 frames ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_LibPME Particle mesh Ewald tests requires libPME. Cpptraj was compiled without libPME support. ../MasterTest.sh: line 993: [: : integer expression expected SKIP: Particle mesh Ewald tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_LJ_PME LJ PME tests. requires libPME. Cpptraj was compiled without libPME support. ../MasterTest.sh: line 993: [: : integer expression expected SKIP: LJ PME tests. ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_TI CPPTRAJ: TI analysis test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file skip.agr does not exist. ============================================================== possible FAILURE: file curve.agr does not exist. ============================================================== possible FAILURE: file avg.dat.save does not exist. ============================================================== possible FAILURE: file bs.dat does not exist. ============================================================== possible FAILURE: file incr.crv.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_FixImagedBonds ../MasterTest.sh: line 993: [: : integer expression expected ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Fix imaged bonds test (Ortho.) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file fixed.rst7 does not exist. ============================================================== CPPTRAJ: Fix imaged bonds test (Non-ortho.) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file unimage.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Distance CPPTRAJ: Distance tests ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dist.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Volume CPPTRAJ: Volume tests ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file vol.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_SetVelocity ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Set Velocity test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.vel.rst7 does not exist. ============================================================== possible FAILURE: file V1.dat does not exist. ============================================================== CPPTRAJ: Scale velocity test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file tz2.scale.rst7 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Remlog CPPTRAJ: Replica log read/analyze test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file trepidx.agr does not exist. ============================================================== possible FAILURE: file accept.dat does not exist. ============================================================== possible FAILURE: file mremdreptime.dat does not exist. ============================================================== possible FAILURE: file ph.repidx.agr does not exist. ============================================================== possible FAILURE: file ph.stats.dat does not exist. ============================================================== possible FAILURE: file tcharmm.accept.dat does not exist. ============================================================== possible FAILURE: file tcharmm.edata.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_AreaPerMol ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Area per molecule test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file apm.dat does not exist. ============================================================== possible FAILURE: file areaxy.dat does not exist. ============================================================== possible FAILURE: file mask.dat does not exist. ============================================================== possible FAILURE: file mask2.dat does not exist. ============================================================== possible FAILURE: file areaxz.dat does not exist. ============================================================== possible FAILURE: file areayz.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_DistBasedMask ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Distance-based atom mask tests (atom, residue) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file First.pdb.1 does not exist. ============================================================== possible FAILURE: file Second.pdb.1 does not exist. ============================================================== possible FAILURE: file Third.pdb.1 does not exist. ============================================================== possible FAILURE: file Fourth.pdb.1 does not exist. ============================================================== CPPTRAJ: Distance-based atom mask tests (molecule) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file Fifth.pdb.1 does not exist. ============================================================== possible FAILURE: file Sixth.pdb.1 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Calc CPPTRAJ: Calc test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file calc.dat does not exist. ============================================================== CPPTRAJ: Calc test with data sets ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file mag.dat does not exist. ============================================================== possible FAILURE: file mag2.dat does not exist. ============================================================== CPPTRAJ: Test math functions ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file sumtotal.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CalcState CPPTRAJ: Calcstate test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file state.dat does not exist. ============================================================== possible FAILURE: file curve.dat does not exist. ============================================================== possible FAILURE: file states.dat does not exist. ============================================================== possible FAILURE: file trans.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Change ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Change atom and residue name tests ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ala3.mod.pdb does not exist. ============================================================== CPPTRAJ: Change chain ID test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ala3.chain.pdb does not exist. ============================================================== CPPTRAJ: Change chain ID of COORDS set test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file crdala3.chain.pdb does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CreateReservoir ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Create RREMD NetCDF reservoir test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file testres.bins.nc does not exist. ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_FixAtomOrder ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Out of order molecules test (will print error messages) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file reorder.outoforder.parm7 does not exist. ============================================================== possible FAILURE: file reorder.mdcrd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_LowestCurve CPPTRAJ: LowestCurve test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file All.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_MinImage ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Minimum Image test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file min.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Regress ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Linear regression test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file statsout.dat does not exist. ============================================================== possible FAILURE: file regress.dat does not exist. ============================================================== possible FAILURE: file Y.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Rst CPPTRAJ: Generate restraints (rst) test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file output does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Pairwise ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Pairwise test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file pair.dat does not exist. ============================================================== possible FAILURE: file energy.dat does not exist. ============================================================== possible FAILURE: file avg.dat does not exist. ============================================================== possible FAILURE: file map.vdw.gnu does not exist. ============================================================== possible FAILURE: file map.elec.gnu does not exist. ============================================================== possible FAILURE: file ref.cut.mol2.eelec.mol2.1 does not exist. ============================================================== possible FAILURE: file ref.cut.mol2.evdw.mol2.1 does not exist. ============================================================== possible FAILURE: file ref.ene.pdb does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_ParmBox CPPTRAJ: Parmbox test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file out.parm7 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Solvent ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Test solvent command with closest ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file closest10.mol2 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Translate ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Translate test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file translate.2.11.mol2 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_ReplicateCell ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Replicate cell test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cell.mol2 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_ScaleDihedralK CPPTRAJ: Scale dihedral force constant test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file scale.res1.0.5.dat does not exist. ============================================================== CPPTRAJ: Scale dihedral force constant with 'useall' ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file scale.N.C.CA.0.5.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_PhiPsi CPPTRAJ: Phipsi test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file phipsi.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Control ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Loop tests ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file TRP.vec.dat does not exist. ============================================================== possible FAILURE: file TRP.rms.dat does not exist. ============================================================== possible FAILURE: file TRP.CA.dist.dat does not exist. ============================================================== possible FAILURE: file TRP.tocenter.dat does not exist. ============================================================== possible FAILURE: file nh.dat does not exist. ============================================================== possible FAILURE: file rms.nofit.dat does not exist. ============================================================== possible FAILURE: file last10.dat does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Test reading comma-separated list of strings ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file distance.dat does not exist. ============================================================== CPPTRAJ: Test nested loops and variables in loops ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file nested.agr does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Test loop over data set blocks ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file EndToEnd1.dat does not exist. ============================================================== possible FAILURE: file EndToEnd2.agr does not exist. ============================================================== CPPTRAJ: Test for filename wildcards and oversets ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file DataOut.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_InfraredSpec ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Infrared spectrum calculation test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file irspec.dat does not exist. ============================================================== possible FAILURE: file raw.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Cphstats CPPTRAJ: Explicit pH REMD ensemble data read / sort ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file sorted.pH_1.00 does not exist. ============================================================== possible FAILURE: file sorted.pH_2.00 does not exist. ============================================================== possible FAILURE: file sorted.pH_3.00 does not exist. ============================================================== possible FAILURE: file sorted.pH_4.00 does not exist. ============================================================== possible FAILURE: file sorted.pH_5.00 does not exist. ============================================================== possible FAILURE: file sorted.pH_6.00 does not exist. ============================================================== CPPTRAJ: Constant pH stats test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file stats.dat does not exist. ============================================================== possible FAILURE: file frac.agr does not exist. ============================================================== CPPTRAJ: Sorted implicit constant pH stats test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file implicit.sorted.dat does not exist. ============================================================== CPPTRAJ: Implicit pH REMD ensemble data read / sort / stats ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file smallimplicit.sorted.0.cpout does not exist. ============================================================== possible FAILURE: file smallimplicit.sorted.1.cpout does not exist. ============================================================== possible FAILURE: file smallimplicit.sorted.2.cpout does not exist. ============================================================== possible FAILURE: file smallimplicit.sorted.3.cpout does not exist. ============================================================== possible FAILURE: file smallimplicit.stats.dat does not exist. ============================================================== CPPTRAJ: Unsorted pH read/write test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file explicit.004.cpout does not exist. ============================================================== possible FAILURE: file implicit.001.cpout does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CmdLine ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Command line trajectory args test, part 1 ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Command line test trajectory args test, part 2 ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file test1.crd.save does not exist. ============================================================== CPPTRAJ: Command line wildcard test, part 1 ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: Command line wildcard test, part 2 ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file res.save does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_XYZformat XYZ format tests cannot be run in parallel. SKIP: XYZ format tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Hausdorff CPPTRAJ: Simple Hausdorff distance test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file hd.dat does not exist. ============================================================== CPPTRAJ: Hausdorff distance of 2D rms output test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file hausdorff.matrix.gnu does not exist. ============================================================== CPPTRAJ: Hausdorff distance of 2D rms output test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file hausdorff.fullmatrix.gnu does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_CatCrd ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Concatenate COORDS data set test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file cat.crd.save does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_XtalSymm XtalSymm tests cannot be run in parallel. SKIP: XtalSymm tests ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Time ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Add time to restart test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file withtime.rst7 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Remove time from restart test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file notime.rst7 does not exist. ============================================================== ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Add time to trajectory test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file withtime.nc does not exist. ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Modify time info test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file modtime.rst7 does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_SplitCoords ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: SplitCoords test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file out.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_DihedralRMS ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Dihedral RMSD tests (first, reference, reference traj.) ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file dihrms.dat does not exist. ============================================================== possible FAILURE: file toref.dat does not exist. ============================================================== possible FAILURE: file totraj.dat does not exist. ============================================================== Dihedral RMSD test (to previous) cannot be run in parallel. Skipped test: Dihedral RMSD test (to previous) CPPTRAJ: Dihedral RMS fluctuation test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file phipsifluct.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Slope CPPTRAJ: Finite difference test. ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file curve.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test/Test_Diagmatrix CPPTRAJ: MW covariance matrix thermo analysis test ../MasterTest.sh: line 502: mpinrun: command not found /home/lbep/AMBER/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file MyThermo.dat does not exist. ============================================================== make[5]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' No protocol specified No protocol specified MasterTest.sh: line 601: mpinrun: command not found MPI threads. make[4]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' make[3]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/src/cpptraj/test' cd rism3d.periodic/4lzta && ./Run.4lzta.kh.pme Running mpinrun -np 4 /home/lbep/AMBER/amber20///bin/rism3d.snglpnt.MPI ./Run.4lzta.kh.pme: 22: mpinrun: not found diffing erism.pme.out.save with erism.pme.out file ddtmp.erism.pme.out is short possible FAILURE: check erism.pme.out.dif ============================================================== cd rism3d.periodic/1ahoa && ./Run.1ahoa.kh.pme Running mpinrun -np 4 /home/lbep/AMBER/amber20///bin/rism3d.snglpnt.MPI ./Run.1ahoa.kh.pme: 23: mpinrun: not found diffing erism.pme.out.save with erism.pme.out file ddtmp.erism.pme.out is short possible FAILURE: check erism.pme.out.dif ============================================================== make[2]: Target 'test.parallel2' not remade because of errors. make[2]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/test' make[2]: Entering directory '/home/lbep/AMBER/amber20/test' export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; make -k test.sander.BASIC make[3]: Entering directory '/home/lbep/AMBER/amber20/test' cd cytosine && ./Run.cytosine mpinrun: Command not found. ./Run.cytosine: Program error make[3]: [Makefile:137: test.sander.BASIC] Error 1 (ignored) cd nonper && ./Run.nonper mpinrun: Command not found. ./Run.nonper: Program error make[3]: [Makefile:138: test.sander.BASIC] Error 1 (ignored) cd nonper && ./Run.egb6 mpinrun: Command not found. ./Run.egb6: Program error make[3]: [Makefile:139: test.sander.BASIC] Error 1 (ignored) cd nonper && ./Run.nonper.belly mpinrun: Command not found. ./Run.nonper.belly: Program error make[3]: [Makefile:140: test.sander.BASIC] Error 1 (ignored) cd nonper && ./Run.nonper.belly.mask mpinrun: Command not found. Program error make[3]: [Makefile:141: test.sander.BASIC] Error 1 (ignored) cd nonper && ./Run.nonper.min mpinrun: Command not found. ./Run.nonper.min: Program error make[3]: [Makefile:142: test.sander.BASIC] Error 1 (ignored) cd nonper && ./Run.cap mpinrun: Command not found. ./Run.cap: Program error make[3]: [Makefile:143: test.sander.BASIC] Error 1 (ignored) cd nonper && ./Run.nonper.nocut mpinrun: Command not found. ./Run.nonper.nocut: Program error make[3]: [Makefile:144: test.sander.BASIC] Error 1 (ignored) cd tip4p && ./Run.tip4p mpinrun: Command not found. ./Run.tip4p: Program error make[3]: [Makefile:145: test.sander.BASIC] Error 1 (ignored) cd tip4p && ./Run.tip4p_mcbar mpinrun: Command not found. ./Run.tip4p_mcbar: Program error make[3]: [Makefile:146: test.sander.BASIC] Error 1 (ignored) cd tip4p && ./Run.tip4p_nve mpinrun: Command not found. ./Run.tip4p_nve: Program error make[3]: [Makefile:147: test.sander.BASIC] Error 1 (ignored) cd tip5p && ./Run.tip5p mpinrun: Command not found. ./Run.tip5p: Program error make[3]: [Makefile:148: test.sander.BASIC] Error 1 (ignored) cd tip5p && ./Run.tip5p_nve mpinrun: Command not found. ./Run.tip5p_nve: Program error make[3]: [Makefile:149: test.sander.BASIC] Error 1 (ignored) cd 4096wat && ./Run.pure_wat mpinrun: Command not found. ./Run.pure_wat: Program error make[3]: [Makefile:150: test.sander.BASIC] Error 1 (ignored) cd 4096wat && ./Run.pure_wat_fswitch mpinrun: Command not found. ./Run.pure_wat_fswitch: Program error make[3]: [Makefile:151: test.sander.BASIC] Error 1 (ignored) cd 4096wat && ./Run.pure_wat_nmr_temp_reg mpinrun: Command not found. ./Run.pure_wat_nmr_temp_reg: Program error make[3]: [Makefile:152: test.sander.BASIC] Error 1 (ignored) cd 4096wat && ./Run.vrand mpinrun: Command not found. ./Run.vrand: Program error make[3]: [Makefile:153: test.sander.BASIC] Error 1 (ignored) cd 4096wat && ./Run.frcdmp ./Run.frcdmp: 28: mpinrun: not found ./Run.frcdmp: Program error make[3]: [Makefile:154: test.sander.BASIC] Error 1 (ignored) cd 4096wat_oct && ./Run.pure_wat_oct mpinrun: Command not found. ./Run.pure_wat_oct: Program error make[3]: [Makefile:155: test.sander.BASIC] Error 1 (ignored) cd dhfr && ./Run.dhfr && ./Run.dhfr prmtop_an mpinrun: Command not found. ./Run.dhfr: Program error make[3]: [Makefile:156: test.sander.BASIC] Error 1 (ignored) cd dhfr && ./Run.dhfr.noboxinfo possible FAILURE: file mdout.dhfr.noboxinfo does not exist. ============================================================== cd dhfr && ./Run.dhfr.noshake mpinrun: Command not found. ./Run.dhfr.noshake: Program error make[3]: [Makefile:158: test.sander.BASIC] Error 1 (ignored) cd dhfr && ./Run.dhfr.bussi mpinrun: Command not found. ./Run.dhfr.bussi: Program error make[3]: [Makefile:159: test.sander.BASIC] Error 1 (ignored) cd dhfr && ./Run.dhfr.min mpinrun: Command not found. ./Run.dhfr.min: Program error make[3]: [Makefile:160: test.sander.BASIC] Error 1 (ignored) cd dhfr && ./Run.dhfr.min_prcg mpinrun: Command not found. ./Run.dhfr.min_prcg: Program error make[3]: [Makefile:161: test.sander.BASIC] Error 1 (ignored) cd dhfr && ./Run.dhfr.xmin mpinrun: Command not found. ./Run.dhfr.xmin: Program error make[3]: [Makefile:162: test.sander.BASIC] Error 1 (ignored) cd ff14ipq && ./Run.ff14ipq mpinrun: Command not found. ./Run.ff14ipq: Program error make[3]: [Makefile:163: test.sander.BASIC] Error 1 (ignored) cd variable_14 && ./Run.variable_14_ntb1 mpinrun: Command not found. ./Run.variable_14_ntb1: Program error make[3]: [Makefile:164: test.sander.BASIC] Error 1 (ignored) cd polarizable_water && ./Run.pol_wat mpinrun: Command not found. ./Run.pol_wat: Program error make[3]: [Makefile:165: test.sander.BASIC] Error 1 (ignored) cd ubiquitin && ./Run.ubiquitin mpinrun: Command not found. ./Run.ubiquitin: Program error make[3]: [Makefile:166: test.sander.BASIC] Error 1 (ignored) cd dna_pol && ./Run.dna_pol mpinrun: Command not found. ./Run.dna_pol: Program error make[3]: [Makefile:167: test.sander.BASIC] Error 1 (ignored) cd trx && ./Run.trx mpinrun: Command not found. ./Run.trx: Program error make[3]: [Makefile:168: test.sander.BASIC] Error 1 (ignored) cd trx && ./Run.trx.cpln mpinrun: Command not found. ./Run.trx.cpln: Program error make[3]: [Makefile:169: test.sander.BASIC] Error 1 (ignored) cd rdc && ./Run.dip mpinrun: Command not found. ./Run.dip: Program error make[3]: [Makefile:170: test.sander.BASIC] Error 1 (ignored) cd rdc && ./Run.csa mpinrun: Command not found. ./Run.csa: Program error make[3]: [Makefile:171: test.sander.BASIC] Error 1 (ignored) cd rdc && ./Run.csa_min mpinrun: Command not found. ./Run.csa_min: Program error make[3]: [Makefile:172: test.sander.BASIC] Error 1 (ignored) cd rdc && ./Run.nmr mpinrun: Command not found. ./Run.nmr: Program error make[3]: [Makefile:173: test.sander.BASIC] Error 1 (ignored) cd pcsa && ./Run.dip mpinrun: Command not found. ./Run.dip: Program error make[3]: [Makefile:174: test.sander.BASIC] Error 1 (ignored) cd pcsa && ./Run.csa mpinrun: Command not found. ./Run.csa: Program error make[3]: [Makefile:175: test.sander.BASIC] Error 1 (ignored) cd pcsa && ./Run.csa2 mpinrun: Command not found. ./Run.csa2: Program error make[3]: [Makefile:176: test.sander.BASIC] Error 1 (ignored) cd pcsa && ./Run.csa_min mpinrun: Command not found. ./Run.csa_min: Program error make[3]: [Makefile:177: test.sander.BASIC] Error 1 (ignored) cd tgtmd/change_target && ./Run.tgtmd mpinrun: Command not found. ./Run.tgtmd: Program error make[3]: [Makefile:178: test.sander.BASIC] Error 1 (ignored) cd tgtmd/change_target.rms && ./Run.tgtmd mpinrun: Command not found. ./Run.tgtmd: Program error make[3]: [Makefile:179: test.sander.BASIC] Error 1 (ignored) cd tgtmd/change_target.ntr && ./Run.tgtmd DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting (Max = 2) ============================================================ cd tgtmd/conserve_ene && ./Run.tgtmd mpinrun: Command not found. ./Run.tgtmd: Program error make[3]: [Makefile:181: test.sander.BASIC] Error 1 (ignored) cd tgtmd/minimize && ./Run.tgtmin mpinrun: Command not found. ./Run.tgtmin: Program error make[3]: [Makefile:182: test.sander.BASIC] Error 1 (ignored) cd tgtmd/PME && ./Run.tgtPME mpinrun: Command not found. ./Run.tgtPME: Program error make[3]: [Makefile:183: test.sander.BASIC] Error 1 (ignored) cd mtmdtest && ./Run.mtmdtest SANDER: Multiply-targeted MD, new to AMBER 11 Tested on an RNA duplex. mpinrun: Command not found. ./Run.mtmdtest: Program error make[3]: [Makefile:184: test.sander.BASIC] Error 1 (ignored) cd trajene && ./Run.trajene mpinrun: Command not found. ./Run.trajene: Program error make[3]: [Makefile:185: test.sander.BASIC] Error 1 (ignored) cd trajene_box && ./Run.trajene DO_PARALLEL set to mpinrun -np 4 This test cannot be run with more than 1 processor, exiting. ============================================================ cd trajene_netcdf && ./Run.trajene yes mpinrun: Command not found. ./Run.trajene: Program error make[3]: [Makefile:187: test.sander.BASIC] Error 1 (ignored) cd alp && ./Run.alp mpinrun: Command not found. ./Run.alp: Program error make[3]: [Makefile:188: test.sander.BASIC] Error 1 (ignored) cd umbrella && ./Run.umbrella mpinrun: Command not found. ./Run.umbrella: Program error make[3]: [Makefile:189: test.sander.BASIC] Error 1 (ignored) cd noesy && ./Run.noesy mpinrun: Command not found. ./Run.noesy: Program error make[3]: [Makefile:190: test.sander.BASIC] Error 1 (ignored) cd jar && ./Run.jarz mpinrun: Command not found. ./Run.jarz: Program error make[3]: [Makefile:191: test.sander.BASIC] Error 1 (ignored) cd plane_plane_restraint && ./Run.dinuc_plpt SANDER: Dinucleoside restrained with new plane-point angle restraint that was defined with new natural language restraint input. DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting (Max = 2) ============================================================ cd plane_plane_restraint && ./Run.dinuc_pln SANDER: Dinucleoside restrained with new plane-plane angle restraint that was defined with new natural language restraint input. DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting (Max = 2) ============================================================ cd iwrap2 && ./Run.iwrap2 mpinrun: Command not found. ./Run.iwrap2: Program error make[3]: [Makefile:194: test.sander.BASIC] Error 1 (ignored) cd idecomp1 && ./run_idecomp1.sh mpinrun: Command not found. ./run_idecomp1.sh: Program error make[3]: [Makefile:195: test.sander.BASIC] Error 1 (ignored) cd idecomp4 && ./run_idecomp4.sh mpinrun: Command not found. ./run_idecomp4.sh: Program error make[3]: [Makefile:196: test.sander.BASIC] Error 1 (ignored) cd bintraj && ./Run.bintraj yes mpinrun: Command not found. ./Run.bintraj: Program error make[3]: [Makefile:197: test.sander.BASIC] Error 1 (ignored) cd netcdf && make -k test OPT=yes make[4]: Entering directory '/home/lbep/AMBER/amber20/test/netcdf' Netcdf MD Restart Write Test ./runmd.sh: line 32: mpinrun: command not found ./runmd.sh: Program error make[4]: [Makefile:6: mdrstwrite] Error 1 (ignored) Netcdf Minimization Restart Write Test ./runmin.sh: line 28: mpinrun: command not found ./runmin.sh: Program error make[4]: [Makefile:9: minrstwrite] Error 1 (ignored) Restrained MD with netcdf Restart Reference Coords Test ./runmd.sh: line 34: mpinrun: command not found ./runmd.sh: Program error make[4]: [Makefile:12: ncrefmd] Error 1 (ignored) Netcdf MD restart read test, ntx=5 ./runmd.sh: line 35: mpinrun: command not found ./runmd.sh: Program error make[4]: [Makefile:15: ntx5] Error 1 (ignored) Netcdf MD restart read test, ntx=1 ./runmd.sh: line 35: mpinrun: command not found ./runmd.sh: Program error make[4]: [Makefile:18: ntx1] Error 1 (ignored) make[4]: Leaving directory '/home/lbep/AMBER/amber20/test/netcdf' cd velocity_write && ./Run.vel1 ./Run.vel1: 1: mpinrun: not found ./Run.vel1: 12: [: Illegal number: ./Run.vel1: 39: mpinrun: not found ./Run.vel1: Program error make[3]: [Makefile:199: test.sander.BASIC] Error 1 (ignored) cd velocity_write && ./Run.vel2 ./Run.vel2: 1: mpinrun: not found ./Run.vel2: 12: [: Illegal number: No protocol specified ./Run.vel2: 46: mpinrun: not found ./Run.vel2: Program error make[3]: [Makefile:200: test.sander.BASIC] Error 1 (ignored) cd csurften && ./Run.csurften_z-dir mpinrun: Command not found. ./Run.csurften_z-dir: Program error make[3]: [Makefile:201: test.sander.BASIC] Error 1 (ignored) cd csurften && ./Run.csurften_z-dir_npt_3 mpinrun: Command not found. ./Run.csurften_z-dir_npt_3: Program error make[3]: [Makefile:202: test.sander.BASIC] Error 1 (ignored) cd linear_interaction_energy && ./Run.lie This test not set up for parallel cannot run in parallel with #residues < #pes ============================================================== cd nmropt && make all make[4]: Entering directory '/home/lbep/AMBER/amber20/test/nmropt' cd gb/angle && ./Run.nmropt_1angle_gb ./Run.nmropt_1angle_gb: 43: mpinrun: not found ./Run.nmropt_1angle_gb: Program error make[4]: [Makefile:13: pmemd_compat_gb] Error 1 (ignored) cd gb/distance && ./Run.dist_gb ./Run.dist_gb: 49: mpinrun: not found ./Run.dist_gb: Program error make[4]: [Makefile:14: pmemd_compat_gb] Error 1 (ignored) cd gb/distance_COM && ./Run.distCOM_gb ./Run.distCOM_gb: 49: mpinrun: not found ./Run.distCOM_gb: Program error make[4]: [Makefile:15: pmemd_compat_gb] Error 1 (ignored) cd gb/jar_distance && ./Run.jar_gb ./Run.jar_gb: 47: mpinrun: not found ./Run.jar_gb: Program error make[4]: [Makefile:16: pmemd_compat_gb] Error 1 (ignored) cd gb/jar_distance_COM && ./Run.jar_gb ./Run.jar_gb: 48: mpinrun: not found ./Run.jar_gb: Program error make[4]: [Makefile:17: pmemd_compat_gb] Error 1 (ignored) cd gb/jar_torsion && ./Run.jar_torsion ./Run.jar_torsion: 45: mpinrun: not found ./Run.jar_torsion: Program error make[4]: [Makefile:18: pmemd_compat_gb] Error 1 (ignored) cd gb/nmropt_1_torsion && ./Run.nmropt_1_torsion ./Run.nmropt_1_torsion: 46: mpinrun: not found ./Run.nmropt_1_torsion: Program error make[4]: [Makefile:19: pmemd_compat_gb] Error 1 (ignored) cd gb/tautp && ./Run.nmropt_1tautp_gb ./Run.nmropt_1tautp_gb: 37: mpinrun: not found ./Run.nmropt_1tautp_gb: Program error make[4]: [Makefile:20: pmemd_compat_gb] Error 1 (ignored) cd gb/temp && ./Run.nmropt_1temp_gb ./Run.nmropt_1temp_gb: 37: mpinrun: not found ./Run.nmropt_1temp_gb: Program error make[4]: [Makefile:21: pmemd_compat_gb] Error 1 (ignored) cd gb/angle_torsion_com/ && ./Run.angdihCOM_gb ./Run.angdihCOM_gb: 64: mpinrun: not found ./Run.angdihCOM_gb: Program error make[4]: [Makefile:22: pmemd_compat_gb] Error 1 (ignored) cd pme/angle && ./Run.nmropt_1angle_pbc ./Run.nmropt_1angle_pbc: 44: mpinrun: not found ./Run.nmropt_1angle_pbc: Program error make[4]: [Makefile:34: pmemd_compat_pme] Error 1 (ignored) cd pme/distance && ./Run.dist_pbc ./Run.dist_pbc: 52: mpinrun: not found ./Run.dist_pbc: Program error make[4]: [Makefile:35: pmemd_compat_pme] Error 1 (ignored) cd pme/distance_COM && ./Run.distCOM_pbc ./Run.distCOM_pbc: 53: mpinrun: not found ./Run.distCOM_pbc: Program error make[4]: [Makefile:36: pmemd_compat_pme] Error 1 (ignored) cd pme/jar_torsion && ./Run.jar_torsion ./Run.jar_torsion: 48: mpinrun: not found ./Run.jar_torsion: Program error make[4]: [Makefile:37: pmemd_compat_pme] Error 1 (ignored) cd pme/jar_distance && ./Run.jar_pbc ./Run.jar_pbc: 52: mpinrun: not found ./Run.jar_pbc: Program error make[4]: [Makefile:38: pmemd_compat_pme] Error 1 (ignored) cd pme/jar_distance_COM && ./Run.jar_pbc ./Run.jar_pbc: 52: mpinrun: not found ./Run.jar_pbc: Program error make[4]: [Makefile:39: pmemd_compat_pme] Error 1 (ignored) cd pme/nmropt_1_torsion && ./Run.nmropt_1_torsion ./Run.nmropt_1_torsion: 49: mpinrun: not found ./Run.nmropt_1_torsion: Program error make[4]: [Makefile:40: pmemd_compat_pme] Error 1 (ignored) cd pme/tautp && ./Run.nmropt_1tautp_pbc ./Run.nmropt_1tautp_pbc: 39: mpinrun: not found ./Run.nmropt_1tautp_pbc: Program error make[4]: [Makefile:41: pmemd_compat_pme] Error 1 (ignored) cd pme/temp && ./Run.nmropt_1temp_pbc ./Run.nmropt_1temp_pbc: 39: mpinrun: not found ./Run.nmropt_1temp_pbc: Program error make[4]: [Makefile:42: pmemd_compat_pme] Error 1 (ignored) cd pme/angle_torsion_com/ && ./Run.angdihCOM ./Run.angdihCOM: 68: mpinrun: not found ./Run.angdihCOM: Program error make[4]: [Makefile:43: pmemd_compat_pme] Error 1 (ignored) cd gb/2xangle && ./Run.nmropt_1_2xangle_gb ./Run.nmropt_1_2xangle_gb: 45: mpinrun: not found ./Run.nmropt_1_2xangle_gb: Program error make[4]: [Makefile:25: pmemd_incompat_gb] Error 1 (ignored) cd gb/jar_comtorsion && ./Run.jar_comtorsion ./Run.jar_comtorsion: 47: mpinrun: not found ./Run.jar_comtorsion: Program error make[4]: [Makefile:26: pmemd_incompat_gb] Error 1 (ignored) cd gb/jar_lcod && ./Run.lcod_jar ./Run.lcod_jar: 46: mpinrun: not found ./Run.lcod_jar: Program error make[4]: [Makefile:27: pmemd_incompat_gb] Error 1 (ignored) cd gb/jar_lcod_dist && ./Run.jar_lcod ./Run.jar_lcod: 49: mpinrun: not found ./Run.jar_lcod: Program error make[4]: [Makefile:28: pmemd_incompat_gb] Error 1 (ignored) cd gb/lcod && ./Run.lcod ./Run.lcod: 44: mpinrun: not found ./Run.lcod: Program error make[4]: [Makefile:29: pmemd_incompat_gb] Error 1 (ignored) cd gb/lcod_com && ./Run.lcod_com ./Run.lcod_com: 48: mpinrun: not found ./Run.lcod_com: Program error make[4]: [Makefile:30: pmemd_incompat_gb] Error 1 (ignored) cd gb/nmropt_1_2xtorsion && ./Run.nmropt_1_2xtorsion ./Run.nmropt_1_2xtorsion: 50: mpinrun: not found ./Run.nmropt_1_2xtorsion: Program error make[4]: [Makefile:31: pmemd_incompat_gb] Error 1 (ignored) cd pme/2xangle && ./Run.nmropt_1_2xangle_pbc ./Run.nmropt_1_2xangle_pbc: 44: mpinrun: not found ./Run.nmropt_1_2xangle_pbc: Program error make[4]: [Makefile:46: pmemd_incompat_pme] Error 1 (ignored) cd pme/jar_comtorsion && ./Run.jar_comtorsion ./Run.jar_comtorsion: 47: mpinrun: not found ./Run.jar_comtorsion: Program error make[4]: [Makefile:47: pmemd_incompat_pme] Error 1 (ignored) cd pme/jar_lcod && ./Run.jar_lcod ./Run.jar_lcod: 45: mpinrun: not found ./Run.jar_lcod: Program error make[4]: [Makefile:48: pmemd_incompat_pme] Error 1 (ignored) cd pme/jar_lcod_dist && ./Run.lcod_dist ./Run.lcod_dist: 48: mpinrun: not found ./Run.lcod_dist: Program error make[4]: [Makefile:49: pmemd_incompat_pme] Error 1 (ignored) cd pme/lcod && ./Run.lcod_pme ./Run.lcod_pme: 43: mpinrun: not found ./Run.lcod_pme: Program error make[4]: [Makefile:50: pmemd_incompat_pme] Error 1 (ignored) cd pme/lcod_com && ./Run.lcod_com ./Run.lcod_com: 47: mpinrun: not found ./Run.lcod_com: Program error make[4]: [Makefile:51: pmemd_incompat_pme] Error 1 (ignored) cd pme/nmropt_1_2xtorsion && ./Run.nmropt_1_2xtorsion ./Run.nmropt_1_2xtorsion: 50: mpinrun: not found ./Run.nmropt_1_2xtorsion: Program error make[4]: [Makefile:52: pmemd_incompat_pme] Error 1 (ignored) make[4]: Leaving directory '/home/lbep/AMBER/amber20/test/nmropt' cd lj_12-6-4 && ./Run.12-6-4 mpinrun: Command not found. ./Run.12-6-4: Program error make[3]: [Makefile:205: test.sander.BASIC] Error 1 (ignored) cd baroscalingdir && ./Run.baroscalingdir_z-dir mpinrun: Command not found. ./Run.baroscalingdir_z-dir: Program error make[3]: [Makefile:206: test.sander.BASIC] Error 1 (ignored) cd ff19SB && ./Run.sander mpinrun: Command not found. ./Run.sander: Program error make[3]: [Makefile:207: test.sander.BASIC] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test' export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd 4096wat && ./Run.column_fft mpinrun: Command not found. ./Run.column_fft: Program error make[2]: [Makefile:222: test.sander.BASIC.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd jar_multi && ./Run.jarz mpinrun: Command not found. mpinrun: Command not found. ./Run.jarz: Program error make[2]: [Makefile:223: test.sander.BASIC.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd ti_eth2meth_gas && ./Run.test1 DO_PARALLEL set to mpinrun -np 4 number of processors for this test > 2, exiting... ============================================================ export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd ti_eth2meth_gas && ./Run.test2 DO_PARALLEL set to mpinrun -np 4 number of processors for this test > 2, exiting... ============================================================ export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd ti_ggcc && ./Run.test1 mpinrun: Command not found. mpinrun: Command not found. ./Run.test1: Program error make[2]: [Makefile:226: test.sander.BASIC.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd ti_ggcc && ./Run.test2 mpinrun: Command not found. mpinrun: Command not found. ./Run.test2: Program error make[2]: [Makefile:227: test.sander.BASIC.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; make -k test.sander.GB make[3]: Entering directory '/home/lbep/AMBER/amber20/test' cd gb_rna && ./Run.gbrna mpinrun: Command not found. ./Run.gbrna: Program error make[3]: [Makefile:230: test.sander.GB] Error 1 (ignored) cd gb_rna && ./Run.gbrna.min mpinrun: Command not found. ./Run.gbrna.min: Program error make[3]: [Makefile:231: test.sander.GB] Error 1 (ignored) cd gb_rna && ./Run.gbrna.ln mpinrun: Command not found. ./Run.gbrna.ln: Program error make[3]: [Makefile:232: test.sander.GB] Error 1 (ignored) cd gbsa_xfin && ./Run.gbsa1 mpinrun: Command not found. ./Run.gbsa1: Program error make[3]: [Makefile:233: test.sander.GB] Error 1 (ignored) cd circ_dna && ./Run.circdna mpinrun: Command not found. ./Run.circdna: Program error make[3]: [Makefile:234: test.sander.GB] Error 1 (ignored) cd gb2_trx && ./Run.trxox mpinrun: Command not found. ./Run.trxox: Program error make[3]: [Makefile:235: test.sander.GB] Error 1 (ignored) cd gb7_trx && ./Run.trxox && ./Run.trxox prmtop_an mpinrun: Command not found. ./Run.trxox: Program error make[3]: [Makefile:236: test.sander.GB] Error 1 (ignored) cd gb7_trx && ./Run.trxox_md mpinrun: Command not found. ./Run.trxox_md: Program error make[3]: [Makefile:237: test.sander.GB] Error 1 (ignored) cd gb8_trx && ./Run.trxox mpinrun: Command not found. ./Run.trxox: Program error make[3]: [Makefile:238: test.sander.GB] Error 1 (ignored) cd gb8_trx && ./Run.trxox_md && ./Run.trxox_md prmtop_an mpinrun: Command not found. ./Run.trxox_md: Program error make[3]: [Makefile:239: test.sander.GB] Error 1 (ignored) cd gbneck2nu/1hji && ./Run.1hji_md mpinrun: Command not found. ./Run.1hji_md: Program error make[3]: [Makefile:240: test.sander.GB] Error 1 (ignored) cd gbneck2nu/modified_nu/3p4a/ && ./Run.3p4a mpinrun: Command not found. ./Run.3p4a: Program error make[3]: [Makefile:241: test.sander.GB] Error 1 (ignored) cd alpb_trx && ./Run.trxox mpinrun: Command not found. ./Run.trxox: Program error make[3]: [Makefile:242: test.sander.GB] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test' export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rem_gb_2rep && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 41: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:810: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rrem_gb_2rep_boltzmann && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 41: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:811: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rrem_gb_2rep_nonboltzmann && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 41: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:812: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rem_gb_4rep && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 22: [: Illegal number: ./Run.rem: 48: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:813: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rrem_gb_4rep_boltzmann && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 22: [: Illegal number: ./Run.rem: 48: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:814: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rrem_gb_4rep_nonboltzmann && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 22: [: Illegal number: ./Run.rem: 48: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:815: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rxsgld_4rep && ./Run.rxsgld ./Run.rxsgld: 1: mpinrun: not found ./Run.rxsgld: 26: [: Illegal number: ./Run.rxsgld: 52: mpinrun: not found ./Run.rxsgld: Program error make[2]: [Makefile:816: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rem_wat && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 41: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:817: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rem_wat_pv && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 45: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:818: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd hrem_wat_pv && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 45: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:819: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd rem_hybrid && ./Run.rem mpinrun: Command not found. mpinrun: Command not found. ./Run.rem: Program error make[2]: [Makefile:820: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd h_rem && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 22: [: Illegal number: ./Run.rem: 60: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:821: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd multid_remd && ./Run.multirem ./Run.multirem: 1: mpinrun: not found ./Run.multirem: 22: [: Illegal number: ./Run.multirem: 34: mpinrun: not found ./Run.multirem: Program error make[2]: [Makefile:822: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph_remd/TempRem && ./Run.cnstph_remd ./Run.cnstph_remd: 1: mpinrun: not found ./Run.cnstph_remd: 30: [: Illegal number: ./Run.cnstph_remd: 38: mpinrun: not found ./Run.cnstph_remd: Program error make[2]: [Makefile:823: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph_remd/pHREM && ./Run.pHremd ./Run.pHremd: 1: mpinrun: not found ./Run.pHremd: 24: [: Illegal number: ./Run.pHremd: 43: mpinrun: not found ./Run.pHremd: Program error make[2]: [Makefile:824: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph_remd/pHREMrst && ./Run.pHremdrst ./Run.pHremdrst: 1: mpinrun: not found ./Run.pHremdrst: 20: [: Illegal number: ./Run.pHremdrst: 39: mpinrun: not found ./Run.pHremdrst: Program error make[2]: [Makefile:825: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph_remd/Explicit_pHREM && ./Run.pHremd ./Run.pHremd: 1: mpinrun: not found ./Run.pHremd: 20: [: Illegal number: ./Run.pHremd: 44: mpinrun: not found ./Run.pHremd: Program error make[2]: [Makefile:826: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste_remd/TempRem && ./Run.cnste_remd ./Run.cnste_remd: 1: mpinrun: not found ./Run.cnste_remd: 30: [: Illegal number: ./Run.cnste_remd: 38: mpinrun: not found ./Run.cnste_remd: Program error make[2]: [Makefile:827: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste_remd/EREM && ./Run.Eremd ./Run.Eremd: 1: mpinrun: not found ./Run.Eremd: 20: [: Illegal number: ./Run.Eremd: 39: mpinrun: not found ./Run.Eremd: Program error make[2]: [Makefile:828: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste_remd/EREMrst && ./Run.Eremdrst ./Run.Eremdrst: 1: mpinrun: not found ./Run.Eremdrst: 20: [: Illegal number: ./Run.Eremdrst: 39: mpinrun: not found ./Run.Eremdrst: Program error make[2]: [Makefile:829: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste_remd/Explicit_EREM && ./Run.Eremd ./Run.Eremd: 1: mpinrun: not found ./Run.Eremd: 20: [: Illegal number: ./Run.Eremd: 44: mpinrun: not found ./Run.Eremd: Program error make[2]: [Makefile:830: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd phtremd/implicit && ./Run.phtremd ./Run.phtremd: 1: mpinrun: not found ./Run.phtremd: 22: [: Illegal number: ./Run.phtremd: 34: mpinrun: not found ./Run.phtremd: Program error make[2]: [Makefile:831: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd phtremd/explicit && ./Run.phtremd ./Run.phtremd: 1: mpinrun: not found ./Run.phtremd: 22: [: Illegal number: ./Run.phtremd: 34: mpinrun: not found ./Run.phtremd: Program error make[2]: [Makefile:832: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd phtremd/explicitRst && ./Run.phtremdRst ./Run.phtremdRst: 1: mpinrun: not found ./Run.phtremdRst: 22: [: Illegal number: ./Run.phtremdRst: 34: mpinrun: not found ./Run.phtremdRst: Program error make[2]: [Makefile:833: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd ephtremd/implicit && ./Run.ephtremd ./Run.ephtremd: 1: mpinrun: not found ./Run.ephtremd: 22: [: Illegal number: ./Run.ephtremd: 34: mpinrun: not found ./Run.ephtremd: Program error make[2]: [Makefile:834: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd ephtremd/explicit && ./Run.ephtremd ./Run.ephtremd: 1: mpinrun: not found ./Run.ephtremd: 22: [: Illegal number: ./Run.ephtremd: 34: mpinrun: not found ./Run.ephtremd: Program error make[2]: [Makefile:835: test.sander.REM] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd sodium && ./Run.sodium mpinrun: Command not found. mpinrun: Command not found. ./Run.sodium: Program error make[2]: [Makefile:349: test.sander.TI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd pheMTI && ./Run.0 mpinrun: Command not found. ./Run.0: Program error make[2]: [Makefile:350: test.sander.TI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd pheMTI && ./Run.1 mpinrun: Command not found. ./Run.1: Program error make[2]: [Makefile:351: test.sander.TI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd pheMTI && ./Run.lambda0 mpinrun: Command not found. mpinrun: Command not found. ./Run.lambda0: Program error make[2]: [Makefile:352: test.sander.TI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd pheMTI && ./Run.lambda1 mpinrun: Command not found. mpinrun: Command not found. ./Run.lambda1: Program error make[2]: [Makefile:353: test.sander.TI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd campTI && ./Run.campTI mpinrun: Command not found. mpinrun: Command not found. ./Run.campTI: Program error make[2]: [Makefile:354: test.sander.TI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd softcore && ./Run_sc Running the Softcore potential tests ============================================================== Minimization test DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ Protein-Ligand complex test mpinrun: Command not found. mpinrun: Command not found. ./Run.complex: Program error ============================================================== Solvation free energy test mpinrun: Command not found. mpinrun: Command not found. ./Run.toluene: Program error mpinrun: Command not found. mpinrun: Command not found. ./Run.toluene2: Program error ============================================================== Dynamic lambda test mpinrun: Command not found. mpinrun: Command not found. ./Run.dynlmb: Program error ============================================================== Restrained complex test mpinrun: Command not found. mpinrun: Command not found. ./Run.complex_rst: Program error ============================================================== Using softcore electrostatics mpinrun: Command not found. mpinrun: Command not found. ./Run.ethanol: Program error ============================================================== Soft core test suite complete ============================================================== export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd ti_decomp; ./Run.ti_decomp mpinrun: Command not found. mpinrun: Command not found. ./Run.ti_decomp: Program error make[2]: [Makefile:356: test.sander.TI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd ti_decomp; ./Run.ti_decomp_sc DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsanderLES=/home/lbep/AMBER/amber20///bin/sander.LES.MPI; make -k test.sander.LES make[3]: Entering directory '/home/lbep/AMBER/amber20/test' cd LES_noPME && ./Run.LESmd SANDER: LES MD gas phase mpinrun: Command not found. ./Run.LESmd: Program error make[3]: [Makefile:410: test.sander.LES] Error 1 (ignored) cd LES_noPME && ./Run.LESmd.rdiel SANDER: LES MD gas phase rdiel mpinrun: Command not found. ./Run.LESmd.rdiel: Program error make[3]: [Makefile:411: test.sander.LES] Error 1 (ignored) cd LES && ./Run.PME_LES ADDLES and SANDER.LES test: addles: diffing output_addles.save with output_addles PASSED ============================================================== diffing LES.crd.save with LES.crd PASSED ============================================================== diffing LES.prmtop.save with LES.prmtop PASSED ============================================================== sander.LES: mpinrun: Command not found. ./Run.PME_LES: Program error make[3]: [Makefile:412: test.sander.LES] Error 1 (ignored) cd LES_CUT && ./Run.LES SANDER.LES test, no PME mpinrun: Command not found. ./Run.LES: Program error make[3]: [Makefile:413: test.sander.LES] Error 1 (ignored) cd LES_TEMP && ./Run.2temp SANDER: LES T coupling mpinrun: Command not found. ./Run.2temp: Program error make[3]: [Makefile:414: test.sander.LES] Error 1 (ignored) cd LES_GB && ./Run.LES SANDER: LES+GB 1: GB/LES GB1 diffcoords mpinrun: Command not found. ./Run.LES: Program error make[3]: [Makefile:415: test.sander.LES] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test' cd neb-testcases/neb_gb_partial && ./Run.neb_gb_partial mpinrun: Command not found. ./Run.neb_gb_partial: Program error make[2]: [Makefile:1597: test.neb] Error 1 (ignored) cd neb-testcases/neb_gb_full && ./Run.neb_gb_full mpinrun: Command not found. ./Run.neb_gb_full: Program error make[2]: [Makefile:1598: test.neb] Error 1 (ignored) cd neb-testcases/neb_explicit && ./Run.neb_explicit mpinrun: Command not found. ./Run.neb_explicit: Program error make[2]: [Makefile:1599: test.neb] Error 1 (ignored) cd nfe && ./run-parallel.sh >>>>>>> doing 'abmd_ANALYSIS' ./run-sander.sh: Program error >>>>>>> doing 'abmd_FLOODING' ./run-sander.sh: Program error >>>>>>> doing 'abmd_UMBRELLA' ./run-sander.sh: Program error >>>>>>> doing 'smd' ./run-sander.sh: Program error >>>>>>> doing 'pmd' ./run-sander.sh: Program error >>>>>>> doing 'smd2' ./run-sander.sh: line 12: mpinrun: command not found ./run-sander.sh: Program error >>>>>>> doing 'bbmd' ./run-sander.sh: Program error >>>>>>> doing 'abremd' ./run-sander.sh: Program error >>>>>>> doing 'mwabmd' ./run-sander.sh: Program error >>>>>>> doing 'premd' ./run-sander.sh: Program error export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; make -k test.sander.CHARMM make[3]: Entering directory '/home/lbep/AMBER/amber20/test' cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.min mpinrun: Command not found. ./Run.dhfr_charmm.min: Program error make[3]: [Makefile:335: test.sander.CHARMM] Error 1 (ignored) cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.md mpinrun: Command not found. ./Run.dhfr_charmm.md: Program error make[3]: [Makefile:336: test.sander.CHARMM] Error 1 (ignored) cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.min mpinrun: Command not found. ./Run.dhfr_charmm.min: Program error make[3]: [Makefile:337: test.sander.CHARMM] Error 1 (ignored) cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.md mpinrun: Command not found. ./Run.dhfr_charmm.md: Program error make[3]: [Makefile:338: test.sander.CHARMM] Error 1 (ignored) cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm_noshake.min mpinrun: Command not found. ./Run.dhfr_cmap_pbc_charmm_noshake.min: Program error make[3]: [Makefile:339: test.sander.CHARMM] Error 1 (ignored) cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm_noshake.md mpinrun: Command not found. ./Run.dhfr_cmap_pbc_charmm_noshake.md: Program error make[3]: [Makefile:340: test.sander.CHARMM] Error 1 (ignored) cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm.min mpinrun: Command not found. ./Run.dhfr_cmap_pbc_charmm.min: Program error make[3]: [Makefile:341: test.sander.CHARMM] Error 1 (ignored) cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm.md mpinrun: Command not found. ./Run.dhfr_cmap_pbc_charmm.md: Program error make[3]: [Makefile:342: test.sander.CHARMM] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test' export TESTsander=/home/lbep/AMBER/amber20///bin/sander.LES.MPI; make -k test.sander.PIMD.partial make[3]: Entering directory '/home/lbep/AMBER/amber20/test' cd PIMD/part_pimd_water && ./Run.pimd This test not set up for parallel cannot run in parallel with #residues < #pes cd PIMD/part_nmpimd_water && ./Run.nmpimd This test not set up for parallel cannot run in parallel with #residues < #pes cd PIMD/part_pimd_helium && ./Run.pimd mpinrun: Command not found. ./Run.pimd: Program error make[3]: [Makefile:767: test.sander.PIMD.partial] Error 1 (ignored) cd PIMD/part_nmpimd_helium && ./Run.nmpimd mpinrun: Command not found. ./Run.nmpimd: Program error make[3]: [Makefile:768: test.sander.PIMD.partial] Error 1 (ignored) cd PIMD/part_nmpimd_ntp && ./Run.nmpimd mpinrun: Command not found. ./Run.nmpimd: Program error make[3]: [Makefile:769: test.sander.PIMD.partial] Error 1 (ignored) cd PIMD/part_pimd_spcfw && ./Run.pimd mpinrun: Command not found. ./Run.pimd: Program error make[3]: [Makefile:770: test.sander.PIMD.partial] Error 1 (ignored) cd PIMD/part_rpmd_water && ./Run.rpmd mpinrun: Command not found. ./Run.rpmd: Program error make[3]: [Makefile:771: test.sander.PIMD.partial] Error 1 (ignored) cd ti_mass/pent_LES_PIMD && ./Run.pentadiene This test not set up for parallel cannot run in parallel with #residues < #pes make[3]: Leaving directory '/home/lbep/AMBER/amber20/test' cd PIMD/full_cmd_water/equilib && ./Run.full_cmd Testing Centroid MD mpinrun: Command not found. ./Run.full_cmd: Program error make[2]: *** [Makefile:781: test.sander.PIMD.MPI.full] Error 1 export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph/implicit && ./Run.cnstph ./Run.cnstph: 43: mpinrun: not found ./Run.cnstph: Program error make[2]: [Makefile:310: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph/explicit && ./Run.cnstph ./Run.cnstph: 31: mpinrun: not found ./Run.cnstph: Program error make[2]: [Makefile:311: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph_remd/TempRem && ./Run.cnstph_remd ./Run.cnstph_remd: 1: mpinrun: not found ./Run.cnstph_remd: 30: [: Illegal number: ./Run.cnstph_remd: 38: mpinrun: not found ./Run.cnstph_remd: Program error make[2]: [Makefile:312: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph_remd/pHREM && ./Run.pHremd ./Run.pHremd: 1: mpinrun: not found ./Run.pHremd: 24: [: Illegal number: ./Run.pHremd: 43: mpinrun: not found ./Run.pHremd: Program error make[2]: [Makefile:313: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph_remd/pHREMrst && ./Run.pHremdrst ./Run.pHremdrst: 1: mpinrun: not found ./Run.pHremdrst: 20: [: Illegal number: ./Run.pHremdrst: 39: mpinrun: not found ./Run.pHremdrst: Program error make[2]: [Makefile:314: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstph_remd/Explicit_pHREM && ./Run.pHremd ./Run.pHremd: 1: mpinrun: not found ./Run.pHremd: 20: [: Illegal number: ./Run.pHremd: 44: mpinrun: not found ./Run.pHremd: Program error make[2]: [Makefile:315: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste/implicit && ./Run.cnste ./Run.cnste: 43: mpinrun: not found ./Run.cnste: Program error make[2]: [Makefile:318: test.sander.conste.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste/explicit && ./Run.cnste ./Run.cnste: 35: mpinrun: not found ./Run.cnste: Program error make[2]: [Makefile:319: test.sander.conste.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste_remd/TempRem && ./Run.cnste_remd ./Run.cnste_remd: 1: mpinrun: not found ./Run.cnste_remd: 30: [: Illegal number: ./Run.cnste_remd: 38: mpinrun: not found ./Run.cnste_remd: Program error make[2]: [Makefile:320: test.sander.conste.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste_remd/EREM && ./Run.Eremd ./Run.Eremd: 1: mpinrun: not found ./Run.Eremd: 20: [: Illegal number: ./Run.Eremd: 39: mpinrun: not found ./Run.Eremd: Program error make[2]: [Makefile:321: test.sander.conste.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste_remd/EREMrst && ./Run.Eremdrst ./Run.Eremdrst: 1: mpinrun: not found ./Run.Eremdrst: 20: [: Illegal number: ./Run.Eremdrst: 39: mpinrun: not found ./Run.Eremdrst: Program error make[2]: [Makefile:322: test.sander.conste.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnste_remd/Explicit_EREM && ./Run.Eremd ./Run.Eremd: 1: mpinrun: not found ./Run.Eremd: 20: [: Illegal number: ./Run.Eremd: 44: mpinrun: not found ./Run.Eremd: Program error make[2]: [Makefile:323: test.sander.conste.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstphe/implicit && ./Run.cnstphe ./Run.cnstphe: 44: mpinrun: not found ./Run.cnstphe: Program error make[2]: [Makefile:326: test.sander.constphe.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstphe/explicit && ./Run.cnstphe ./Run.cnstphe: 33: mpinrun: not found ./Run.cnstphe: Program error make[2]: [Makefile:327: test.sander.constphe.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstphe_merged/implicit && ./Run.cnstphe ./Run.cnstphe: 44: mpinrun: not found ./Run.cnstphe: Program error make[2]: [Makefile:328: test.sander.constphe.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd cnstphe_merged/explicit && ./Run.cnstphe ./Run.cnstphe: 32: mpinrun: not found ./Run.cnstphe: Program error make[2]: [Makefile:329: test.sander.constphe.MPI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.imin5 DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.mdiis0 DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.mdiis1 DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.dist DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.dist.xyzv DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.hnc DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.min.fast DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.resize.fast DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.tree.fast DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.nacl.fast DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.nacl.tree.fast DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/1ahoa && ./Run.1ahoa.pme SANDER: 3D-RISM: PME potential - orthorhombic Running mpinrun -np 4 /home/lbep/AMBER/amber20///bin/sander.MPI mpinrun: Command not found. ./Run.1ahoa.pme: Program error make[2]: [Makefile:992: test.sander.RISM.MPI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' \ && cd rism3d/4lzt && ./Run.4lzt.pme SANDER: 3D-RISM: PME potential - triclinic Running mpinrun -np 4 /home/lbep/AMBER/amber20///bin/sander.MPI mpinrun: Command not found. ./Run.4lzt.pme: Program error make[2]: [Makefile:993: test.sander.RISM.MPI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' && cd crg_reloc/water && ./Run.water.min mpinrun: Command not found. ./Run.water.min: Program error make[2]: [Makefile:1056: test.sander.crgreloc.MPI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI' && cd crg_reloc/water && ./Run.water.md mpinrun: Command not found. ./Run.water.md: Program error make[2]: [Makefile:1057: test.sander.crgreloc.MPI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI'; cd amd && make -k test make[3]: Entering directory '/home/lbep/AMBER/amber20/test/amd' Testing AMD with PME mpinrun: Command not found. ./Run.pme.amd1: Program error make[3]: [Makefile:7: pme] Error 1 (ignored) mpinrun: Command not found. ./Run.pme.amd2: Program error make[3]: [Makefile:8: pme] Error 1 (ignored) mpinrun: Command not found. ./Run.pme.amd3: Program error make[3]: [Makefile:9: pme] Error 1 (ignored) Testing AMD with GB mpinrun: Command not found. ./Run.gb.amd1: Program error make[3]: [Makefile:19: gb] Error 1 (ignored) mpinrun: Command not found. ./Run.gb.amd2: Program error make[3]: [Makefile:20: gb] Error 1 (ignored) mpinrun: Command not found. ./Run.gb.amd3: Program error make[3]: [Makefile:21: gb] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test/amd' export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI'; cd scaledMD && make -k test make[3]: Entering directory '/home/lbep/AMBER/amber20/test/scaledMD' Testing scaledMD with PME mpinrun: Command not found. ./Run.scaledMD: Program error make[3]: *** [Makefile:7: pme] Error 1 make[3]: Target 'test' not remade because of errors. make[3]: Leaving directory '/home/lbep/AMBER/amber20/test/scaledMD' make[2]: [Makefile:933: test.parallel.sander.AMD] Error 2 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI'; cd gb_rna && ./Run.gbrna.sgld mpinrun: Command not found. ./Run.gbrna.sgld: Program error make[2]: [Makefile:1203: test.parallel.sander.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI'; cd gb_rna && ./Run.gbrna.sgldfp mpinrun: Command not found. ./Run.gbrna.sgldfp: Program error make[2]: [Makefile:1204: test.parallel.sander.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI'; cd gb_rna && ./Run.gbrna.sgldg mpinrun: Command not found. ./Run.gbrna.sgldg: Program error make[2]: [Makefile:1205: test.parallel.sander.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI'; cd gb_rna && ./Run.gbrna.sgmdg mpinrun: Command not found. ./Run.gbrna.sgmdg: Program error make[2]: [Makefile:1206: test.parallel.sander.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/sander.MPI'; cd emap/ && ./Run.emap mpinrun: Command not found. ./Run.emap: Program error make[2]: [Makefile:1541: test.parallel.sander.emap] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd sander_OIN_MPI && ./Run.sander.OIN.MPI mpinrun: Command not found. ./Run.sander.OIN.MPI: Program error make[2]: [Makefile:841: test.sander.OIN.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd sinr_MPI && ./RUN.sander.SINR.MPI DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting (Max = 2) ============================================================ export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd sander_music/pt-water-gal17 && ./Run.md mpinrun: Command not found. ./Run.md: Program error make[2]: [Makefile:855: test.sander.music.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd sander_music/pt-water-vsgal17 && ./Run.md mpinrun: Command not found. ./Run.md: Program error make[2]: [Makefile:856: test.sander.music.MPI] Error 1 (ignored) cd middle-scheme/MD_Unconstr_Langevin_water && ./Run.LGV_LF.MPI AMBERHOME is /home/lbep/AMBER/amber20// Testing mpirun MD with Langevin thermostat mpinrun: Command not found. ./Run.LGV_LF.MPI: Program error make[2]: [Makefile:1044: test.sander.middle-scheme.MPI] Error 1 (ignored) cd middle-scheme/MD_Constr_Langevin_water && ./Run.LGV_LF.MPI AMBERHOME is /home/lbep/AMBER/amber20// Testing mpirun MD with Langevin thermostat mpinrun: Command not found. ./Run.LGV_LF.MPI: Program error make[2]: [Makefile:1045: test.sander.middle-scheme.MPI] Error 1 (ignored) cd middle-scheme/QMMM_Constr_ALA_Methol && ./Run.qmmm.MPI Testing mpirun MD with qmmm mpinrun -np 4 /home/lbep/AMBER/amber20///bin/sander.MPI ./Run.qmmm.MPI: 32: mpinrun: not found ./Run.qmmm.MPI: 40: goto: not found possible FAILURE: (ignored) file qmmm.out does not exist. ============================================================== rm: cannot remove 'qmmm.mdcrd': No such file or directory rm: cannot remove 'qmmm.info': No such file or directory rm: cannot remove 'qmmm.rst': No such file or directory cd middle-scheme/REMD_Constr_ALA && ./Run.rem ./Run.rem: 44: mpinrun: not found ./Run.rem: 44: error: not found possible FAILURE: file rem.log does not exist. ============================================================== possible FAILURE: file rem.out.000 does not exist. ============================================================== export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; make -k test.sander.QMMM make[3]: Entering directory '/home/lbep/AMBER/amber20/test' cd qmmm2/xcrd_build_test/ && ./Run.oct_nma_imaged mpinrun: Command not found. ./Run.oct_nma_imaged: Program error make[3]: [Makefile:520: test.sander.QMMM] Error 1 (ignored) cd qmmm2/xcrd_build_test/ && ./Run.oct_nma_noimage mpinrun: Command not found. ./Run.oct_nma_noimage: Program error make[3]: [Makefile:521: test.sander.QMMM] Error 1 (ignored) cd qmmm2/xcrd_build_test/ && ./Run.ortho_qmewald0 mpinrun: Command not found. ./Run.ortho_qmewald0: Program error make[3]: [Makefile:522: test.sander.QMMM] Error 1 (ignored) cd qmmm2/xcrd_build_test/ && ./Run.truncoct_qmewald0 mpinrun: Command not found. ./Run.truncoct_qmewald0: Program error make[3]: [Makefile:523: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_2 && ./Run.crambin mpinrun: Command not found. ./Run.crambin: Program error make[3]: [Makefile:524: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_2 && ./Run.crambin_md mpinrun: Command not found. ./Run.crambin_md: Program error make[3]: [Makefile:525: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_2 && ./Run.crambin_md_calc_mulliken mpinrun: Command not found. ./Run.crambin_md_calc_mulliken: Program error make[3]: [Makefile:526: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2 mpinrun: Command not found. ./Run.crambin_md_qmgb2: Program error make[3]: [Makefile:527: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_alpb mpinrun: Command not found. ./Run.crambin_md_qmgb2_alpb: Program error make[3]: [Makefile:528: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_aq1 mpinrun: Command not found. ./Run.crambin_md_qmgb2_aq1: Program error make[3]: [Makefile:529: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_aq2 mpinrun: Command not found. ./Run.crambin_md_qmgb2_aq2: Program error make[3]: [Makefile:530: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_saltcon mpinrun: Command not found. ./Run.crambin_md_qmgb2_saltcon: Program error make[3]: [Makefile:531: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_internal mpinrun: Command not found. ./Run.1NLN_internal: Program error make[3]: [Makefile:532: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dspev mpinrun: Command not found. ./Run.1NLN_dspev: Program error make[3]: [Makefile:533: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dspevd mpinrun: Command not found. ./Run.1NLN_dspevd: Program error make[3]: [Makefile:534: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dspevx mpinrun: Command not found. ./Run.1NLN_dspevx: Program error make[3]: [Makefile:535: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyev mpinrun: Command not found. ./Run.1NLN_dsyev: Program error make[3]: [Makefile:536: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyevd mpinrun: Command not found. ./Run.1NLN_dsyevd: Program error make[3]: [Makefile:537: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyevr mpinrun: Command not found. ./Run.1NLN_dsyevr: Program error make[3]: [Makefile:538: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_auto mpinrun: Command not found. ./Run.1NLN_auto: Program error make[3]: [Makefile:539: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_min mpinrun: Command not found. ./Run.1NLN_min: Program error make[3]: [Makefile:540: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1 mpinrun: Command not found. ./Run.1NLN_MD_ntb1: Program error make[3]: [Makefile:541: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_aq1 mpinrun: Command not found. ./Run.1NLN_MD_ntb1_aq1: Program error make[3]: [Makefile:542: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_aq2 mpinrun: Command not found. ./Run.1NLN_MD_ntb1_aq2: Program error make[3]: [Makefile:543: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_mmcorr mpinrun: Command not found. ./Run.1NLN_MD_ntb1_mmcorr: Program error make[3]: [Makefile:544: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_qmewald2 mpinrun: Command not found. ./Run.1NLN_MD_ntb1_qmewald2: Program error make[3]: [Makefile:545: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb2 mpinrun: Command not found. ./Run.1NLN_MD_ntb2: Program error make[3]: [Makefile:546: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_aq2_NUMER_DERIV mpinrun: Command not found. ./Run.1NLN_MD_ntb1_aq2_NUMER_DERIV: Program error make[3]: [Makefile:547: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_lnk_dis_neg mpinrun: Command not found. ./Run.1NLN_MD_ntb1_lnk_dis_neg: Program error make[3]: [Makefile:548: test.sander.QMMM] Error 1 (ignored) cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_lnk_method2 mpinrun: Command not found. ./Run.1NLN_MD_ntb1_lnk_method2: Program error make[3]: [Makefile:549: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged mpinrun: Command not found. ./Run.notimaged: Program error make[3]: [Makefile:550: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md mpinrun: Command not found. ./Run.notimaged_md: Program error make[3]: [Makefile:551: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md_pme mpinrun: Command not found. ./Run.notimaged_md_pme: Program error make[3]: [Makefile:552: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md_pme_qmewald mpinrun: Command not found. ./Run.notimaged_md_pme_qmewald: Program error make[3]: [Makefile:553: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md_pme_qmewald_lowmem mpinrun: Command not found. ./Run.notimaged_md_pme_qmewald_lowmem: Program error make[3]: [Makefile:554: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.imaged mpinrun: Command not found. ./Run.imaged: Program error make[3]: [Makefile:555: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.imaged_md mpinrun: Command not found. ./Run.imaged_md: Program error make[3]: [Makefile:556: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.img_center mpinrun: Command not found. ./Run.img_center: Program error make[3]: [Makefile:557: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.img_center_md mpinrun: Command not found. ./Run.img_center_md: Program error make[3]: [Makefile:558: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.img_center_bigqmcut_md mpinrun: Command not found. ./Run.img_center_bigqmcut_md: Program error make[3]: [Makefile:559: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin && ./Run.crambin mpinrun: Command not found. ./Run.crambin: Program error make[3]: [Makefile:560: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin && ./Run.crambin_md_hot_start mpinrun: Command not found. ./Run.crambin_md_hot_start: Program error make[3]: [Makefile:561: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin && ./Run.crambin_md mpinrun: Command not found. ./Run.crambin_md: Program error make[3]: [Makefile:562: test.sander.QMMM] Error 1 (ignored) cd qmmm2/tip3p_cap && ./Run.tip3p_cap mpinrun: Command not found. ./Run.tip3p_cap: Program error make[3]: [Makefile:563: test.sander.QMMM] Error 1 (ignored) cd qmmm2/tip3p_cap && ./Run.tip3p_cap_md mpinrun: Command not found. ./Run.tip3p_cap_md: Program error make[3]: [Makefile:564: test.sander.QMMM] Error 1 (ignored) cd qmmm2/tip3p_cap && ./Run.tip3p_cap_md.shake mpinrun: Command not found. ./Run.tip3p_cap_md.shake: Program error make[3]: [Makefile:565: test.sander.QMMM] Error 1 (ignored) cd qmmm2/tip3p_cap && ./Run.tip3p_cap_md.shake_qmshakeoff mpinrun: Command not found. ./Run.tip3p_cap_md.shake_qmshakeoff: Program error make[3]: [Makefile:566: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_qmcut && ./Run.MG_QM_water_MM mpinrun: Command not found. ./Run.MG_QM_water_MM: Program error make[3]: [Makefile:567: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_qmcut && ./Run.MG_QM_water_MM_MD mpinrun: Command not found. ./Run.MG_QM_water_MM_MD: Program error make[3]: [Makefile:568: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_qmcut_lowmem && ./Run.MG_QM_water_MM_MD mpinrun: Command not found. ./Run.MG_QM_water_MM_MD: Program error make[3]: [Makefile:569: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM && ./Run.MG_QM_water_MM mpinrun: Command not found. ./Run.MG_QM_water_MM: Program error make[3]: [Makefile:570: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM && ./Run.MG_QM_water_MM_MD mpinrun: Command not found. ./Run.MG_QM_water_MM_MD: Program error make[3]: [Makefile:571: test.sander.QMMM] Error 1 (ignored) cd qmmm2/variable_solvent && ./Run.mg_periodic_vsolv_wat mpinrun: Command not found. ./Run.mg_periodic_vsolv_wat: Program error make[3]: [Makefile:572: test.sander.QMMM] Error 1 (ignored) cd qmmm2/variable_solvent && ./Run.1NLN_MD_ntb1_vsolv mpinrun: Command not found. ./Run.1NLN_MD_ntb1_vsolv: Program error make[3]: [Makefile:573: test.sander.QMMM] Error 1 (ignored) cd qmmm2/PM3-MMX && ./Run.crambin_md_pm3mmx mpinrun: Command not found. ./Run.crambin_md_pm3mmx: Program error make[3]: [Makefile:574: test.sander.QMMM] Error 1 (ignored) cd qmmm2/PM3-MMX2 && ./Run.crambin_md_pm3mmx2 mpinrun: Command not found. ./Run.crambin_md_pm3mmx2: Program error make[3]: [Makefile:575: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_PM6 && ./Run.crambin mpinrun: Command not found. ./Run.crambin: Program error make[3]: [Makefile:576: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_PM6 && ./Run.crambin_md mpinrun: Command not found. ./Run.crambin_md: Program error make[3]: [Makefile:577: test.sander.QMMM] Error 1 (ignored) cd qmmm2/PM3-MAIS && ./Run.zundel mpinrun: Command not found. mpinrun: Command not found. ./Run.zundel: Program error make[3]: [Makefile:578: test.sander.QMMM] Error 1 (ignored) cd qmmm2/PM3-MAIS && ./Run.hcl_wat mpinrun: Command not found. mpinrun: Command not found. ./Run.hcl_wat: Program error make[3]: [Makefile:579: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MechEm_nma-spcfwbox && ./Run.MechEm_PDDGPM3 mpinrun: Command not found. ./Run.MechEm_PDDGPM3: Program error make[3]: [Makefile:580: test.sander.QMMM] Error 1 (ignored) cd qmmm2/qmmm_switching_func && ./Run.nma_md_switching mpinrun: Command not found. ./Run.nma_md_switching: Program error make[3]: [Makefile:581: test.sander.QMMM] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test' export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; make -k test.sander.DFTB make[3]: Entering directory '/home/lbep/AMBER/amber20/test' cd qmmm_DFTB/crambin_DFTB && ./Run.crambin mpinrun: Command not found. ./Run.crambin: Program error make[3]: [Makefile:623: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md_hot_start mpinrun: Command not found. ./Run.crambin_md_hot_start: Program error make[3]: [Makefile:624: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md mpinrun: Command not found. ./Run.crambin_md: Program error make[3]: [Makefile:625: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin mpinrun: Command not found. ./Run.crambin: Program error make[3]: [Makefile:626: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md mpinrun: Command not found. ./Run.crambin_md: Program error make[3]: [Makefile:627: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_calc_mulliken mpinrun: Command not found. ./Run.crambin_md_calc_mulliken: Program error make[3]: [Makefile:628: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2 mpinrun: Command not found. ./Run.crambin_md_qmgb2: Program error make[3]: [Makefile:629: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_alpb mpinrun: Command not found. ./Run.crambin_md_qmgb2_alpb: Program error make[3]: [Makefile:630: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_aq1 mpinrun: Command not found. ./Run.crambin_md_qmgb2_aq1: Program error make[3]: [Makefile:631: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_aq2 mpinrun: Command not found. ./Run.crambin_md_qmgb2_aq2: Program error make[3]: [Makefile:632: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_saltcon mpinrun: Command not found. ./Run.crambin_md_qmgb2_saltcon: Program error make[3]: [Makefile:633: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1 mpinrun: Command not found. ./Run.aladip_ewald_ntb1: Program error make[3]: [Makefile:634: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1_link_atoms mpinrun: Command not found. ./Run.aladip_ewald_ntb1_link_atoms: Program error make[3]: [Makefile:635: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1_qmewald2 mpinrun: Command not found. ./Run.aladip_ewald_ntb1_qmewald2: Program error make[3]: [Makefile:636: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb2 mpinrun: Command not found. ./Run.aladip_ewald_ntb2: Program error make[3]: [Makefile:637: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb1 mpinrun: Command not found. ./Run.aladip_pme_ntb1: Program error make[3]: [Makefile:638: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2 mpinrun: Command not found. ./Run.aladip_pme_ntb2: Program error make[3]: [Makefile:639: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms mpinrun: Command not found. ./Run.aladip_pme_ntb2_link_atoms: Program error make[3]: [Makefile:640: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms_aq1 mpinrun: Command not found. ./Run.aladip_pme_ntb2_link_atoms_aq1: Program error make[3]: [Makefile:641: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms_aq2 mpinrun: Command not found. ./Run.aladip_pme_ntb2_link_atoms_aq2: Program error make[3]: [Makefile:642: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_qmewald2 mpinrun: Command not found. ./Run.aladip_pme_ntb2_qmewald2: Program error make[3]: [Makefile:643: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_telec mpinrun: Command not found. ./Run.aladip_pme_ntb2_telec: Program error make[3]: [Makefile:644: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut && ./Run.MG_QM_water_MM mpinrun: Command not found. ./Run.MG_QM_water_MM: Program error make[3]: [Makefile:645: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut && ./Run.MG_QM_water_MM_MD mpinrun: Command not found. ./Run.MG_QM_water_MM_MD: Program error make[3]: [Makefile:646: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged mpinrun: Command not found. ./Run.notimaged: Program error make[3]: [Makefile:647: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md mpinrun: Command not found. ./Run.notimaged_md: Program error make[3]: [Makefile:648: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md_pme mpinrun: Command not found. ./Run.notimaged_md_pme: Program error make[3]: [Makefile:649: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md_pme_qmewald mpinrun: Command not found. ./Run.notimaged_md_pme_qmewald: Program error make[3]: [Makefile:650: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.imaged mpinrun: Command not found. ./Run.imaged: Program error make[3]: [Makefile:651: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.imaged_md mpinrun: Command not found. ./Run.imaged_md: Program error make[3]: [Makefile:652: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center mpinrun: Command not found. ./Run.img_center: Program error make[3]: [Makefile:653: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center_md mpinrun: Command not found. ./Run.img_center_md: Program error make[3]: [Makefile:654: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center_bigqmcut_md mpinrun: Command not found. ./Run.img_center_bigqmcut_md: Program error make[3]: [Makefile:655: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut_lowmem && ./Run.MG_QM_water_MM_MD mpinrun: Command not found. ./Run.MG_QM_water_MM_MD: Program error make[3]: [Makefile:656: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap mpinrun: Command not found. ./Run.tip3p_cap: Program error make[3]: [Makefile:657: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md mpinrun: Command not found. ./Run.tip3p_cap_md: Program error make[3]: [Makefile:658: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md.shake mpinrun: Command not found. ./Run.tip3p_cap_md.shake: Program error make[3]: [Makefile:659: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md.shake_qmshakeoff mpinrun: Command not found. ./Run.tip3p_cap_md.shake_qmshakeoff: Program error make[3]: [Makefile:660: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_min mpinrun: Command not found. ./Run.1NLN_min: Program error make[3]: [Makefile:661: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1 mpinrun: Command not found. ./Run.1NLN_MD_ntb1: Program error make[3]: [Makefile:662: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_lnk_dis_neg mpinrun: Command not found. ./Run.1NLN_MD_ntb1_lnk_dis_neg: Program error make[3]: [Makefile:663: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_lnk_method2 mpinrun: Command not found. ./Run.1NLN_MD_ntb1_lnk_method2: Program error make[3]: [Makefile:664: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq1 mpinrun: Command not found. ./Run.1NLN_MD_ntb1_aq1: Program error make[3]: [Makefile:665: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq1_disp mpinrun: Command not found. ./Run.1NLN_MD_ntb1_aq1_disp: Program error make[3]: [Makefile:666: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq2 mpinrun: Command not found. ./Run.1NLN_MD_ntb1_aq2: Program error make[3]: [Makefile:667: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_qmewald2 mpinrun: Command not found. ./Run.1NLN_MD_ntb1_qmewald2: Program error make[3]: [Makefile:668: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb2 mpinrun: Command not found. ./Run.1NLN_MD_ntb2: Program error make[3]: [Makefile:669: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PA mpinrun: Command not found. ./Run.ala8_PA: Program error make[3]: [Makefile:670: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PR mpinrun: Command not found. ./Run.ala8_PR: Program error make[3]: [Makefile:671: test.sander.DFTB] Error 1 (ignored) cd qmmm2/MechEm_nma-spcfwbox && ./Run.MechEm_DFTB mpinrun: Command not found. ./Run.MechEm_DFTB: Program error make[3]: [Makefile:672: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/dftb3/nma-h2o-box && ./Run.nma-spcfw-15.md No protocol specified diffing nma-spcfw-15.md.out.save with nma-spcfw-15.md.out PASSED ============================================================== make[3]: Leaving directory '/home/lbep/AMBER/amber20/test' export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_ADF_PIMD && ./Run.h2o.blyp_sz.pimd ADF not installed - Skipping Test... Check your ADF installation and make sure that the ADF dftb executable is called dftb.exe export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_ADF_REMD && ./Run.h2o.blyp_sz.remd ADF not installed - Skipping Test... Check your ADF installation and make sure that the ADF executable is called adf.exe export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_GAMESS_PIMD && ./Run.h2o.hf_sto-3g.pimd GAMESS not installed - Skipping Test... Check your GAMESS installation and make sure that the GAMESS executable is called rungms export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_GAMESS_REMD && ./Run.h2o.hf_sto-3g.remd GAMESS not installed - Skipping Test... Check your GAMESS installation and make sure that the GAMESS executable is called rungms export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_GAUSSIAN_PIMD && ./Run.h2o.hf_sto-3g.pimd GAUSSIAN not installed - Skipping Test... Check your GAUSSIAN installation and make sure that the GAUSSIAN executable is called g16 or g09 or g03. export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_GAUSSIAN_REMD && ./Run.h2o.hf_sto-3g.remd GAUSSIAN not installed - Skipping Test... Check your GAUSSIAN installation and make sure that the GAUSSIAN executable is called g16 or g09 or g03. export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_Q-Chem_PIMD && ./Run.h2o.hf_sto-3g.pimd Q-Chem not installed - Skipping Test... Check your Q-Chem installation and make sure that the Q-Chem executable is called qchem export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_TeraChem_PIMD && ./Run.h2o.hf_sto-3g.pimd TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_TeraChem_PIMD && ./Run.h2o.hf_sto-3g.pimd mpi TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_TeraChem_REMD && ./Run.h2o.hf_sto-3g.remd TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_TeraChem_REMD && ./Run.h2o.hf_sto-3g.remd mpi TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/adqmmm_na+28water_TeraChem && ./Run.adqmmm TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/QMMM_Fireball/min && ./Run.min Not compiled with Fireball - Skipping Test... export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd qmmm_EXTERN/QMMM_Fireball/md && ./Run.md Not compiled with Fireball - Skipping Test... export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI && cd qmmm2/adqmmm_na+28water && ./Run.adqmmm mpinrun: Command not found. mpinrun: Command not found. ./Run.adqmmm: Program error make[2]: [Makefile:680: test.sander.ADQMMM.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI && cd qmmm2/adqmmm_na+28water && ./Run.adqmmm-calc_wbk2 mpinrun: Command not found. mpinrun: Command not found. ./Run.adqmmm-calc_wbk2: Program error make[2]: [Makefile:681: test.sander.ADQMMM.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI && cd qmmm2/adqmmm_na+28water && ./Run.adqmmm-fixedR mpinrun: Command not found. mpinrun: Command not found. ./Run.adqmmm-fixedR: Program error make[2]: [Makefile:682: test.sander.ADQMMM.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI && cd qmmm2/adqmmm_h2o-box && ./Run.adqmmm mpinrun: Command not found. mpinrun: Command not found. ./Run.adqmmm: Program error make[2]: [Makefile:683: test.sander.ADQMMM.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI && cd qmmm2/adqmmm_h2o-box && ./Run.adqmmm-fixedR-calc_wbk2 mpinrun: Command not found. mpinrun: Command not found. ./Run.adqmmm-fixedR-calc_wbk2: Program error make[2]: [Makefile:684: test.sander.ADQMMM.MPI] Error 1 (ignored) export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; make -k test.sander.ABFQMMM make[3]: Entering directory '/home/lbep/AMBER/amber20/test' cd abfqmmm/abfqmmm_water_sp && ./Run.abfqmmm_water_sp mpinrun: Command not found. ./Run.abfqmmm_water_sp: Program error make[3]: [Makefile:687: test.sander.ABFQMMM] Error 1 (ignored) cd abfqmmm/abfqmmm_water_md && ./Run.abfqmmm_water_md mpinrun: Command not found. ./Run.abfqmmm_water_md: Program error make[3]: [Makefile:688: test.sander.ABFQMMM] Error 1 (ignored) cd abfqmmm/abfqmmm_dmpoh_md && ./Run.abfqmmm_dmpoh_md mpinrun: Command not found. ./Run.abfqmmm_dmpoh_md: Program error make[3]: [Makefile:689: test.sander.ABFQMMM] Error 1 (ignored) cd abfqmmm/abfqmmm_lysozyme_md && ./Run.abfqmmm_lysozyme_md mpinrun: Command not found. ./Run.abfqmmm_lysozyme_md: Program error make[3]: [Makefile:690: test.sander.ABFQMMM] Error 1 (ignored) cd abfqmmm/adqmmm_water_md && ./Run.adqmmm_water_md mpinrun: Command not found. ./Run.adqmmm_water_md: Program error make[3]: [Makefile:691: test.sander.ABFQMMM] Error 1 (ignored) cd abfqmmm/hotspot_water_md && ./Run.hotspot_water_md mpinrun: Command not found. ./Run.hotspot_water_md: Program error make[3]: [Makefile:692: test.sander.ABFQMMM] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test' cd evb/malon_bond_umb_GAFF && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_bond_umb_GAFF_MORSIFY && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_bond_umb_GAFF_MORSIFY_XVDW && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_nmpimd_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_pimd_ld_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_pimd_nhc_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_EXP-XCH && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_EXP-XCH_pimd_ld_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_EXP-XCH_pimd_nhc_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_EXP-XCH_nmpimd_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_GAUSS-XCH && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_GAUSS-XCH_pimd_ld_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_GAUSS-XCH_pimd_nhc_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_GAUSS-XCH_nmpimd_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_emap_GAFF_MORSIFY && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_emap_GAFF_MORSIFY_XVDW && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_bond_umb_dg_UFF_3DG && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_bond_umb_dg_UFF_3DG_nmpimd_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_bond_umb_dg_UFF_3DG_pimd_ld_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_bond_umb_dg_UFF_3DG_pimd_nhc_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_bond_umb_dg_UFF_3DG_pimd_nhc_full_TI-MASS && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbond_umb_dg_UFF_3DG_pimd_nhc_full_TI-MASS && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_2D-PMF && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_corrF && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/poh_dbonds_umb_dg_UFF_3DG && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/poh_dbonds_umb_dg_UFF_9DG && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/poh_dbonds_umb_dg_UFF_9DG_pimd_ld_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/poh_dbonds_umb_dg_UFF_9DG_pimd_nhc_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/poh_dbonds_umb_dg_UFF_9DG_nmpimd_full && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ cd evb/poh_dbonds_umb_dg_UFF_9DG_nmpimd_full_TST-freqf && ./Run.evb DO_PARALLEL set to mpinrun -np 4 too many processors for this test, exiting ============================================================ export TESTsander=/home/lbep/AMBER/amber20///bin/sander.MPI; cd sebomd/DC/water32 && ./min.csh && ./md.csh mpinrun: Command not found. ./min.csh: Program error make[2]: [Makefile:293: test.parallel.sander.SEBOMD] Error 1 (ignored) make[2]: Target 'test.parallel.at' not remade because of errors. make[2]: Leaving directory '/home/lbep/AMBER/amber20/test' make[2]: Entering directory '/home/lbep/AMBER/amber20/test' export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd 2048_wat_gem && ./Run.2048_wat_nvt_gem.pmemd.gem mpinrun: Command not found. ./Run.2048_wat_nvt_gem.pmemd.gem: Program error make[2]: [Makefile:1625: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd 2048_wat_gem && ./Run.2048_wat_MCbar_gem.pmemd.gem mpinrun: Command not found. ./Run.2048_wat_MCbar_gem.pmemd.gem: Program error make[2]: [Makefile:1626: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_formbox && ./Run.amoeba_formbox.pmemd.gem mpinrun: Command not found. ./Run.amoeba_formbox.pmemd.gem: Program error make[2]: [Makefile:1627: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_IL && ./Run.amoeba_IL.pmemd.gem mpinrun: Command not found. ./Run.amoeba_IL.pmemd.gem: Program error make[2]: [Makefile:1628: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_jac3 && ./Run.jac_amba_beeman_MCbar.pmemd.gem mpinrun: Command not found. ./Run.jac_amba_beeman_MCbar.pmemd.gem: Program error make[2]: [Makefile:1629: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_jac3 && ./Run.jac_amba_beeman_nvt.pmemd.gem mpinrun: Command not found. ./Run.jac_amba_beeman_nvt.pmemd.gem: Program error make[2]: [Makefile:1630: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_jac3 && ./Run.jac_amba_beeman_virial.pmemd.gem mpinrun: Command not found. ./Run.jac_amba_beeman_virial.pmemd.gem: Program error make[2]: [Makefile:1631: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_jac3 && ./Run.jac_amba_verlet_nvt.pmemd.gem mpinrun: Command not found. ./Run.jac_amba_verlet_nvt.pmemd.gem: Program error make[2]: [Makefile:1632: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_gb1 && ./Run.amoeba_gb1.pmemd.gem mpinrun: Command not found. ./Run.amoeba_gb1.pmemd.gem: Program error make[2]: [Makefile:1633: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_wat1 && ./Run.amoeba_wat1.pmemd.gem mpinrun: Command not found. ./Run.amoeba_wat1.pmemd.gem: Program error make[2]: [Makefile:1634: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_wat2 && ./Run.amoeba_wat2.ntpverlet.pmemd.gem mpinrun: Command not found. ./Run.amoeba_wat2.ntpverlet.pmemd.gem: Program error make[2]: [Makefile:1635: test.gem.pmemd.MPI.yes] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/gem.pmemd.MPI'; cd amoeba_wat2 && ./Run.amoeba_wat2.pmemd.gem mpinrun: Command not found. ./Run.amoeba_wat2.pmemd.gem: Program error make[2]: [Makefile:1636: test.gem.pmemd.MPI.yes] Error 1 (ignored) make[2]: Leaving directory '/home/lbep/AMBER/amber20/test' make[2]: Entering directory '/home/lbep/AMBER/amber20/AmberTools/test' Finished test suite for AmberTools at ter 12 jan 2021 11:11:54 -03. make[2]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/test' 5 file comparisons passed 669 file comparisons failed (1 of which can be ignored) 753 tests experienced errors Test log file saved as /home/lbep/AMBER/amber20///logs/test_at_parallel/2021-01-12_11-11-39.log Test diffs file saved as /home/lbep/AMBER/amber20///logs/test_at_parallel/2021-01-12_11-11-39.diff make[1]: Leaving directory '/home/lbep/AMBER/amber20/AmberTools/test' make[1]: Entering directory '/home/lbep/AMBER/amber20/test' ./test_amber_clean.sh make[2]: Entering directory '/home/lbep/AMBER/amber20/test/cuda/remd' make[3]: Entering directory '/home/lbep/AMBER/amber20/test/cuda/remd' make[3]: Leaving directory '/home/lbep/AMBER/amber20/test/cuda/remd' make[2]: Leaving directory '/home/lbep/AMBER/amber20/test/cuda/remd' ./test_amber_parallel.sh Tests being run with DO_PARALLEL="mpinrun -np 4". make[2]: Entering directory '/home/lbep/AMBER/amber20/test' export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd nonper && ./Run.egb6 mpinrun: Command not found. ./Run.egb6: Program error make[2]: [Makefile:1265: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat mpinrun: Command not found. ./Run.pure_wat: Program error make[2]: [Makefile:1266: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat_fswitch mpinrun: Command not found. ./Run.pure_wat_fswitch: Program error make[2]: [Makefile:1267: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat_efield mpinrun: Command not found. ./Run.pure_wat_efield: Program error make[2]: [Makefile:1268: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat_nmr_temp_reg mpinrun: Command not found. ./Run.pure_wat_nmr_temp_reg: Program error make[2]: [Makefile:1269: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd 4096wat && ./Run.vrand mpinrun: Command not found. ./Run.vrand: Program error make[2]: [Makefile:1270: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd 4096wat && ./Run.frcdmp ./Run.frcdmp: 28: mpinrun: not found ./Run.frcdmp: Program error make[2]: [Makefile:1271: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd 4096wat_oct && ./Run.pure_wat_oct mpinrun: Command not found. ./Run.pure_wat_oct: Program error make[2]: [Makefile:1272: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd alp && ./Run.alp mpinrun: Command not found. ./Run.alp: Program error make[2]: [Makefile:1273: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cytosine && ./Run.cytosine mpinrun: Command not found. ./Run.cytosine: Program error make[2]: [Makefile:1274: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd dhfr && ./Run.dhfr mpinrun: Command not found. ./Run.dhfr: Program error make[2]: [Makefile:1275: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.min mpinrun: Command not found. ./Run.dhfr.min: Program error make[2]: [Makefile:1276: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.noshake mpinrun: Command not found. ./Run.dhfr.noshake: Program error make[2]: [Makefile:1277: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd ff14ipq && ./Run.ff14ipq mpinrun: Command not found. ./Run.ff14ipq: Program error make[2]: [Makefile:1278: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd variable_14 && ./Run.variable_14_ntb1 mpinrun: Command not found. ./Run.variable_14_ntb1: Program error make[2]: [Makefile:1279: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd trx && ./Run.trx mpinrun: Command not found. ./Run.trx: Program error make[2]: [Makefile:1280: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd trx && ./Run.trx.cpln.pmemd mpinrun: Command not found. ./Run.trx.cpln.pmemd: Program error make[2]: [Makefile:1281: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna mpinrun: Command not found. ./Run.gbrna: Program error make[2]: [Makefile:1282: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.min mpinrun: Command not found. ./Run.gbrna.min: Program error make[2]: [Makefile:1283: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.ln mpinrun: Command not found. ./Run.gbrna.ln: Program error make[2]: [Makefile:1284: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd circ_dna && ./Run.circdna mpinrun: Command not found. ./Run.circdna: Program error make[2]: [Makefile:1285: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb2_trx && ./Run.trxox.nogbsa mpinrun: Command not found. ./Run.trxox.nogbsa: Program error make[2]: [Makefile:1286: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb7_trx && ./Run.trxox_md mpinrun: Command not found. ./Run.trxox_md: Program error make[2]: [Makefile:1287: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb8_trx && ./Run.trxox mpinrun: Command not found. ./Run.trxox: Program error make[2]: [Makefile:1288: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb8_trx && ./Run.trxox_md && ./Run.trxox_md prmtop_an mpinrun: Command not found. ./Run.trxox_md: Program error make[2]: [Makefile:1289: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gbneck2nu/1hji && ./Run.1hji_md mpinrun: Command not found. ./Run.1hji_md: Program error make[2]: [Makefile:1290: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd alpb_trx && ./Run.trxox.nogbsa mpinrun: Command not found. ./Run.trxox.nogbsa: Program error make[2]: [Makefile:1291: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gbsa_xfin && ./Run.gbsa1 mpinrun: Command not found. ./Run.gbsa1: Program error make[2]: [Makefile:1292: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gbsa_xfin && ./Run.gbsa3 mpinrun: Command not found. ./Run.gbsa3: Program error make[2]: [Makefile:1293: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd tip4p && ./Run.tip4p mpinrun: Command not found. ./Run.tip4p: Program error make[2]: [Makefile:1294: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd tip4p && ./Run.tip4p_mcbar mpinrun: Command not found. ./Run.tip4p_mcbar: Program error make[2]: [Makefile:1295: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd tip4p && ./Run.tip4p_nve mpinrun: Command not found. ./Run.tip4p_nve: Program error make[2]: [Makefile:1296: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd tip5p && ./Run.tip5p mpinrun: Command not found. ./Run.tip5p: Program error make[2]: [Makefile:1297: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd tip5p && ./Run.tip5p_nve mpinrun: Command not found. ./Run.tip5p_nve: Program error make[2]: [Makefile:1298: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd ff19SB && ./Run.pmemd mpinrun: Command not found. ./Run.pmemd: Program error make[2]: [Makefile:1299: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnstph/implicit && ./Run.cnstph ./Run.cnstph: 43: mpinrun: not found ./Run.cnstph: Program error make[2]: [Makefile:1300: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnstph/explicit && ./Run.cnstph ./Run.cnstph: 31: mpinrun: not found ./Run.cnstph: Program error make[2]: [Makefile:1301: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd phmd/implicit && ./Run.phmd ./Run.phmd: 43: mpinrun: not found ./Run.phmd: Program error make[2]: [Makefile:1302: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnste/implicit && ./Run.cnste ./Run.cnste: 43: mpinrun: not found ./Run.cnste: Program error make[2]: [Makefile:1303: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnste/explicit && ./Run.cnste ./Run.cnste: 35: mpinrun: not found ./Run.cnste: Program error make[2]: [Makefile:1304: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnstphe/implicit && ./Run.cnstphe ./Run.cnstphe: 44: mpinrun: not found ./Run.cnstphe: Program error make[2]: [Makefile:1305: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnstphe/explicit && ./Run.cnstphe ./Run.cnstphe: 33: mpinrun: not found ./Run.cnstphe: Program error make[2]: [Makefile:1306: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnstphe_merged/implicit && ./Run.cnstphe ./Run.cnstphe: 44: mpinrun: not found ./Run.cnstphe: Program error make[2]: [Makefile:1307: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnstphe_merged/explicit && ./Run.cnstphe ./Run.cnstphe: 32: mpinrun: not found ./Run.cnstphe: Program error make[2]: [Makefile:1308: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.min mpinrun: Command not found. ./Run.dhfr_charmm.min: Program error make[2]: [Makefile:1309: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.md mpinrun: Command not found. ./Run.dhfr_charmm.md: Program error make[2]: [Makefile:1310: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.md mpinrun: Command not found. ./Run.dhfr_charmm.md: Program error make[2]: [Makefile:1311: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm_noshake.min mpinrun: Command not found. ./Run.dhfr_cmap_pbc_charmm_noshake.min: Program error make[2]: [Makefile:1312: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm_noshake.md mpinrun: Command not found. ./Run.dhfr_cmap_pbc_charmm_noshake.md: Program error make[2]: [Makefile:1313: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm.min mpinrun: Command not found. ./Run.dhfr_cmap_pbc_charmm.min: Program error make[2]: [Makefile:1314: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm.md mpinrun: Command not found. ./Run.dhfr_cmap_pbc_charmm.md: Program error make[2]: [Makefile:1315: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gact_ips && ./Run.ips mpinrun: Command not found. ./Run.ips: Program (ignored) error export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd csurften && ./Run.csurften_z-dir mpinrun: Command not found. ./Run.csurften_z-dir: Program error make[2]: [Makefile:1317: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd lj_12-6-4 && ./Run.12-6-4 mpinrun: Command not found. ./Run.12-6-4: Program error make[2]: [Makefile:1318: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd csurften && ./Run.csurften_z-dir_npt_3 mpinrun: Command not found. ./Run.csurften_z-dir_npt_3: Program error make[2]: [Makefile:1319: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd nmropt && make pmemd_compat make[3]: Entering directory '/home/lbep/AMBER/amber20/test/nmropt' cd gb/angle && ./Run.nmropt_1angle_gb ./Run.nmropt_1angle_gb: 43: mpinrun: not found ./Run.nmropt_1angle_gb: Program error make[3]: [Makefile:13: pmemd_compat_gb] Error 1 (ignored) cd gb/distance && ./Run.dist_gb ./Run.dist_gb: 49: mpinrun: not found ./Run.dist_gb: Program error make[3]: [Makefile:14: pmemd_compat_gb] Error 1 (ignored) cd gb/distance_COM && ./Run.distCOM_gb ./Run.distCOM_gb: 49: mpinrun: not found ./Run.distCOM_gb: Program error make[3]: [Makefile:15: pmemd_compat_gb] Error 1 (ignored) cd gb/jar_distance && ./Run.jar_gb ./Run.jar_gb: 47: mpinrun: not found ./Run.jar_gb: Program error make[3]: [Makefile:16: pmemd_compat_gb] Error 1 (ignored) cd gb/jar_distance_COM && ./Run.jar_gb ./Run.jar_gb: 48: mpinrun: not found ./Run.jar_gb: Program error make[3]: [Makefile:17: pmemd_compat_gb] Error 1 (ignored) cd gb/jar_torsion && ./Run.jar_torsion ./Run.jar_torsion: 45: mpinrun: not found ./Run.jar_torsion: Program error make[3]: [Makefile:18: pmemd_compat_gb] Error 1 (ignored) cd gb/nmropt_1_torsion && ./Run.nmropt_1_torsion ./Run.nmropt_1_torsion: 46: mpinrun: not found ./Run.nmropt_1_torsion: Program error make[3]: [Makefile:19: pmemd_compat_gb] Error 1 (ignored) cd gb/tautp && ./Run.nmropt_1tautp_gb ./Run.nmropt_1tautp_gb: 37: mpinrun: not found ./Run.nmropt_1tautp_gb: Program error make[3]: [Makefile:20: pmemd_compat_gb] Error 1 (ignored) cd gb/temp && ./Run.nmropt_1temp_gb ./Run.nmropt_1temp_gb: 37: mpinrun: not found ./Run.nmropt_1temp_gb: Program error make[3]: [Makefile:21: pmemd_compat_gb] Error 1 (ignored) cd gb/angle_torsion_com/ && ./Run.angdihCOM_gb ./Run.angdihCOM_gb: 64: mpinrun: not found ./Run.angdihCOM_gb: Program error make[3]: [Makefile:22: pmemd_compat_gb] Error 1 (ignored) cd pme/angle && ./Run.nmropt_1angle_pbc ./Run.nmropt_1angle_pbc: 44: mpinrun: not found ./Run.nmropt_1angle_pbc: Program error make[3]: [Makefile:34: pmemd_compat_pme] Error 1 (ignored) cd pme/distance && ./Run.dist_pbc ./Run.dist_pbc: 52: mpinrun: not found ./Run.dist_pbc: Program error make[3]: [Makefile:35: pmemd_compat_pme] Error 1 (ignored) cd pme/distance_COM && ./Run.distCOM_pbc ./Run.distCOM_pbc: 53: mpinrun: not found ./Run.distCOM_pbc: Program error make[3]: [Makefile:36: pmemd_compat_pme] Error 1 (ignored) cd pme/jar_torsion && ./Run.jar_torsion ./Run.jar_torsion: 48: mpinrun: not found ./Run.jar_torsion: Program error make[3]: [Makefile:37: pmemd_compat_pme] Error 1 (ignored) cd pme/jar_distance && ./Run.jar_pbc ./Run.jar_pbc: 52: mpinrun: not found ./Run.jar_pbc: Program error make[3]: [Makefile:38: pmemd_compat_pme] Error 1 (ignored) cd pme/jar_distance_COM && ./Run.jar_pbc ./Run.jar_pbc: 52: mpinrun: not found ./Run.jar_pbc: Program error make[3]: [Makefile:39: pmemd_compat_pme] Error 1 (ignored) cd pme/nmropt_1_torsion && ./Run.nmropt_1_torsion ./Run.nmropt_1_torsion: 49: mpinrun: not found ./Run.nmropt_1_torsion: Program error make[3]: [Makefile:40: pmemd_compat_pme] Error 1 (ignored) cd pme/tautp && ./Run.nmropt_1tautp_pbc ./Run.nmropt_1tautp_pbc: 39: mpinrun: not found ./Run.nmropt_1tautp_pbc: Program error make[3]: [Makefile:41: pmemd_compat_pme] Error 1 (ignored) cd pme/temp && ./Run.nmropt_1temp_pbc ./Run.nmropt_1temp_pbc: 39: mpinrun: not found ./Run.nmropt_1temp_pbc: Program error make[3]: [Makefile:42: pmemd_compat_pme] Error 1 (ignored) cd pme/angle_torsion_com/ && ./Run.angdihCOM ./Run.angdihCOM: 68: mpinrun: not found ./Run.angdihCOM: Program error make[3]: [Makefile:43: pmemd_compat_pme] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test/nmropt' export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd rdc && ./Run.nmr mpinrun: Command not found. ./Run.nmr: Program error make[2]: [Makefile:1321: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd netcdf && make -k test OPT=yes make[3]: Entering directory '/home/lbep/AMBER/amber20/test/netcdf' Netcdf MD Restart Write Test ./runmd.sh: line 32: mpinrun: command not found ./runmd.sh: Program error make[3]: [Makefile:6: mdrstwrite] Error 1 (ignored) Netcdf Minimization Restart Write Test ./runmin.sh: line 28: mpinrun: command not found ./runmin.sh: Program error make[3]: [Makefile:9: minrstwrite] Error 1 (ignored) Restrained MD with netcdf Restart Reference Coords Test ./runmd.sh: line 34: mpinrun: command not found ./runmd.sh: Program error make[3]: [Makefile:12: ncrefmd] Error 1 (ignored) Netcdf MD restart read test, ntx=5 ./runmd.sh: line 35: mpinrun: command not found ./runmd.sh: Program error make[3]: [Makefile:15: ntx5] Error 1 (ignored) Netcdf MD restart read test, ntx=1 ./runmd.sh: line 35: mpinrun: command not found ./runmd.sh: Program error make[3]: [Makefile:18: ntx1] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test/netcdf' export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat_midpoint mpinrun: Command not found. ./Run.pure_wat_midpoint: Program error make[2]: [Makefile:1323: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd dhfr && ./Run.dhfr_midpoint mpinrun: Command not found. ./Run.dhfr_midpoint: Program error make[2]: [Makefile:1324: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.noshake_midpoint mpinrun: Command not found. ./Run.dhfr.noshake_midpoint: Program error make[2]: [Makefile:1325: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd velocity_write && ./Run.vel1 ./Run.vel1: 1: mpinrun: not found ./Run.vel1: 12: [: Illegal number: ./Run.vel1: 39: mpinrun: not found ./Run.vel1: Program error make[2]: [Makefile:1326: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd velocity_write && ./Run.vel2 ./Run.vel2: 1: mpinrun: not found ./Run.vel2: 12: [: Illegal number: No protocol specified ./Run.vel2: 46: mpinrun: not found ./Run.vel2: Program error make[2]: [Makefile:1327: test.parallel.pmemd.basic] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd pmemdTI/campTI && ./Run.campTI mpinrun: Command not found. ./Run.campTI: Program error make[2]: [Makefile:1509: test.parallel.pmemd.TI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.0 mpinrun: Command not found. ./Run.0: Program error make[2]: [Makefile:1510: test.parallel.pmemd.TI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.1 mpinrun: Command not found. ./Run.1: Program error make[2]: [Makefile:1511: test.parallel.pmemd.TI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.lambda0 mpinrun: Command not found. ./Run.lambda0: Program error make[2]: [Makefile:1512: test.parallel.pmemd.TI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.lambda1 mpinrun: Command not found. ./Run.lambda1: Program error make[2]: [Makefile:1513: test.parallel.pmemd.TI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd pmemdTI/sodium && ./Run.sodium mpinrun: Command not found. ./Run.sodium: Program error make[2]: [Makefile:1514: test.parallel.pmemd.TI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd pmemdTI/ti_ggcc && ./Run.test1 mpinrun: Command not found. ./Run.test1: Program error make[2]: [Makefile:1515: test.parallel.pmemd.TI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd pmemdTI/ti_ggcc && ./Run.test2 mpinrun: Command not found. ./Run.test2: Program error make[2]: [Makefile:1516: test.parallel.pmemd.TI] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd pmemdTI/softcore && ./Run_sc Running the Softcore potential tests ============================================================== Minimization test mpinrun: Command not found. ./Run.min: Program error Protein-Ligand complex test mpinrun: Command not found. ./Run.complex: Program error ============================================================== Solvation free energy test mpinrun: Command not found. ./Run.toluene: Program error mpinrun: Command not found. ./Run.toluene2: Program error ============================================================== Dynamic lambda test mpinrun: Command not found. ./Run.dynlmb: Program error ============================================================== Restrained complex test mpinrun: Command not found. ./Run.complex_rst: Program error ============================================================== Using softcore electrostatics mpinrun: Command not found. ./Run.ethanol: Program error ============================================================== Soft core test suite complete ============================================================== export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgld mpinrun: Command not found. ./Run.ips_sgld: Program error make[2]: [Makefile:1229: test.parallel.pmemd.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgldfp mpinrun: Command not found. ./Run.ips_sgldfp: Program (ignored) error make[2]: [Makefile:1230: test.parallel.pmemd.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgldg mpinrun: Command not found. ./Run.ips_sgldg: Program error make[2]: [Makefile:1231: test.parallel.pmemd.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgmdg mpinrun: Command not found. ./Run.ips_sgmdg: Program (ignored) error export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgld mpinrun: Command not found. ./Run.gbrna.sgld: Program error make[2]: [Makefile:1233: test.parallel.pmemd.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgldfp mpinrun: Command not found. ./Run.gbrna.sgldfp: Program error make[2]: [Makefile:1234: test.parallel.pmemd.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgldg mpinrun: Command not found. ./Run.gbrna.sgldg: Program error make[2]: [Makefile:1235: test.parallel.pmemd.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgmdg mpinrun: Command not found. ./Run.gbrna.sgmdg: Program error make[2]: [Makefile:1236: test.parallel.pmemd.sgld] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd emap/ && ./Run.emap mpinrun: Command not found. ./Run.emap: Program error make[2]: [Makefile:1547: test.parallel.pmemd.emap] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI' && cd rem_gb_2rep && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 22: [: Illegal number: ./Run.rem: 41: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:883: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI' && cd rem_wat && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 22: [: Illegal number: ./Run.rem: 41: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:884: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI' && cd rem_gb_4rep && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 28: [: Illegal number: ./Run.rem: 48: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:885: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI' && cd h_rem && ./Run.rem ./Run.rem: 1: mpinrun: not found ./Run.rem: 28: [: Illegal number: ./Run.rem: 60: mpinrun: not found ./Run.rem: Program error make[2]: [Makefile:886: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI' && cd multid_remd && ./Run.multirem ./Run.multirem: 1: mpinrun: not found ./Run.multirem: 28: [: Illegal number: ./Run.multirem: 34: mpinrun: not found ./Run.multirem: Program error make[2]: [Makefile:887: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd rxsgld_4rep && ./Run.rxsgld ./Run.rxsgld: 1: mpinrun: not found ./Run.rxsgld: 32: [: Illegal number: ./Run.rxsgld: 52: mpinrun: not found ./Run.rxsgld: Program error make[2]: [Makefile:888: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnstph_remd/pHREM && ./Run.pHremd ./Run.pHremd: 1: mpinrun: not found ./Run.pHremd: 24: [: Illegal number: ./Run.pHremd: 30: [: Illegal number: ./Run.pHremd: 43: mpinrun: not found ./Run.pHremd: Program error make[2]: [Makefile:889: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnstph_remd/pHREMrst && ./Run.pHremdrst ./Run.pHremdrst: 1: mpinrun: not found ./Run.pHremdrst: 20: [: Illegal number: ./Run.pHremdrst: 26: [: Illegal number: ./Run.pHremdrst: 39: mpinrun: not found ./Run.pHremdrst: Program error make[2]: [Makefile:890: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnstph_remd/Explicit_pHREM && ./Run.pHremd ./Run.pHremd: 1: mpinrun: not found ./Run.pHremd: 20: [: Illegal number: ./Run.pHremd: 30: [: Illegal number: ./Run.pHremd: 44: mpinrun: not found ./Run.pHremd: Program error make[2]: [Makefile:891: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnste_remd/EREM && ./Run.Eremd ./Run.Eremd: 1: mpinrun: not found ./Run.Eremd: 20: [: Illegal number: ./Run.Eremd: 26: [: Illegal number: ./Run.Eremd: 39: mpinrun: not found ./Run.Eremd: Program error make[2]: [Makefile:892: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnste_remd/EREMrst && ./Run.Eremdrst ./Run.Eremdrst: 1: mpinrun: not found ./Run.Eremdrst: 20: [: Illegal number: ./Run.Eremdrst: 26: [: Illegal number: ./Run.Eremdrst: 39: mpinrun: not found ./Run.Eremdrst: Program error make[2]: [Makefile:893: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd cnste_remd/Explicit_EREM && ./Run.Eremd ./Run.Eremd: 1: mpinrun: not found ./Run.Eremd: 20: [: Illegal number: ./Run.Eremd: 30: [: Illegal number: ./Run.Eremd: 44: mpinrun: not found ./Run.Eremd: Program error make[2]: [Makefile:894: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd phtremd/implicit && ./Run.phtremd ./Run.phtremd: 1: mpinrun: not found ./Run.phtremd: 28: [: Illegal number: ./Run.phtremd: 34: mpinrun: not found ./Run.phtremd: Program error make[2]: [Makefile:895: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd phtremd/explicit && ./Run.phtremd ./Run.phtremd: 1: mpinrun: not found ./Run.phtremd: 28: [: Illegal number: ./Run.phtremd: 34: mpinrun: not found ./Run.phtremd: Program error make[2]: [Makefile:896: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd phtremd/explicitRst && ./Run.phtremdRst ./Run.phtremdRst: 1: mpinrun: not found ./Run.phtremdRst: 28: [: Illegal number: ./Run.phtremdRst: 34: mpinrun: not found ./Run.phtremdRst: Program error make[2]: [Makefile:897: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd ephtremd/implicit && ./Run.ephtremd ./Run.ephtremd: 1: mpinrun: not found ./Run.ephtremd: 28: [: Illegal number: ./Run.ephtremd: 34: mpinrun: not found ./Run.ephtremd: Program error make[2]: [Makefile:898: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd ephtremd/explicit && ./Run.ephtremd ./Run.ephtremd: 1: mpinrun: not found ./Run.ephtremd: 28: [: Illegal number: ./Run.ephtremd: 34: mpinrun: not found ./Run.ephtremd: Program error make[2]: [Makefile:899: test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd phmd_remd/implicit/ && ./Run.phmdremd ./Run.phmdremd: 1: mpinrun: not found ./Run.phmdremd: 20: [: Illegal number: ./Run.phmdremd: 30: mpinrun: not found ./Run.phmdremd: Program error make[2]: [Makefile:900: test.pmemd.REM] Error 1 (ignored) cd nfe && ./run-pmemd-parallel.sh >>>>>>> doing 'abmd_ANALYSIS' ./run-pmemd.sh: Program error >>>>>>> doing 'abmd_FLOODING' ./run-pmemd.sh: Program error >>>>>>> doing 'abmd_UMBRELLA' ./run-pmemd.sh: Program error >>>>>>> doing 'smd' ./run-pmemd.sh: Program error >>>>>>> doing 'smd2' ./run-pmemd.sh: line 12: mpinrun: command not found ./run-pmemd.sh: Program error >>>>>>> doing 'pmd' ./run-pmemd.sh: Program error >>>>>>> doing 'bbmd' This test case (/home/lbep/AMBER/amber20/test/nfe/bbmd) requires a least 8 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... >>>>>>> doing 'mwabmd' This test case (/home/lbep/AMBER/amber20/test/nfe/mwabmd) requires a least 8 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... >>>>>>> doing 'premd' This test case (/home/lbep/AMBER/amber20/test/nfe/premd) requires a least 8 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... >>>>>>> doing 'abremd' This test case (/home/lbep/AMBER/amber20/test/nfe/abremd) requires a least 8 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... cd neb-testcases/neb_gb_partial && ./Run.neb_gb_partial_pmemd This test case requires exactly 8 mpi threads. Not running test, exiting..... cd neb-testcases/neb_gb_full && ./Run.neb_gb_full_pmemd This test case requires exactly 8 mpi threads. Not running test, exiting..... cd neb-testcases/neb_explicit && ./Run.neb_explicit_pmemd This test case requires a least 8 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 16. Not running test, exiting..... export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd gamd && make -k test OPT=pmemd make[3]: Entering directory '/home/lbep/AMBER/amber20/test/gamd' Testing GaMD with PME mpinrun: Command not found. ./Run.pme.gamd1: Program error make[3]: [Makefile:7: pme] Error 1 (ignored) mpinrun: Command not found. ./Run.pme.gamd2: Program error make[3]: [Makefile:8: pme] Error 1 (ignored) mpinrun: Command not found. ./Run.pme.gamd3: Program error make[3]: [Makefile:9: pme] Error 1 (ignored) Testing GaMD with GB mpinrun: Command not found. ./Run.gb.gamd1: Program error make[3]: [Makefile:13: gb] Error 1 (ignored) mpinrun: Command not found. ./Run.gb.gamd2: Program error make[3]: [Makefile:14: gb] Error 1 (ignored) mpinrun: Command not found. ./Run.gb.gamd3: Program error make[3]: [Makefile:15: gb] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test/gamd' export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd amd && make -k test OPT=pmemd make[3]: Entering directory '/home/lbep/AMBER/amber20/test/amd' Testing AMD with PME mpinrun: Command not found. ./Run.pme.amd1: Program error make[3]: [Makefile:7: pme] Error 1 (ignored) mpinrun: Command not found. ./Run.pme.amd2: Program error make[3]: [Makefile:8: pme] Error 1 (ignored) mpinrun: Command not found. ./Run.pme.amd3: Program error make[3]: [Makefile:9: pme] Error 1 (ignored) Testing AMD with GB mpinrun: Command not found. ./Run.gb.amd1: Program error make[3]: [Makefile:19: gb] Error 1 (ignored) mpinrun: Command not found. ./Run.gb.amd2: Program error make[3]: [Makefile:20: gb] Error 1 (ignored) mpinrun: Command not found. ./Run.gb.amd3: Program error make[3]: [Makefile:21: gb] Error 1 (ignored) make[3]: Leaving directory '/home/lbep/AMBER/amber20/test/amd' export TESTsander='/home/lbep/AMBER/amber20///bin/pmemd.MPI'; cd scaledMD && make -k test OPT=pmemd make[3]: Entering directory '/home/lbep/AMBER/amber20/test/scaledMD' Testing scaledMD with PME mpinrun: Command not found. ./Run.scaledMD: Program error make[3]: *** [Makefile:7: pme] Error 1 make[3]: Target 'test' not remade because of errors. make[3]: Leaving directory '/home/lbep/AMBER/amber20/test/scaledMD' make[2]: [Makefile:1262: test.parallel.pmemd.amd] Error 2 (ignored) make[2]: Leaving directory '/home/lbep/AMBER/amber20/test' make[2]: Entering directory '/home/lbep/AMBER/amber20/test' Finished parallel test suite for Amber 20 at ter 12 jan 2021 11:11:55 -03. Some tests require 4 threads to run, while some will not run with more than 2. Please run further parallel tests with the appropriate number of processors. See /home/lbep/AMBER/amber20/test/README. make[2]: Leaving directory '/home/lbep/AMBER/amber20/test' 0 file comparisons passed 0 file comparisons failed 144 tests experienced an error Test log file saved as /home/lbep/AMBER/amber20/logs/test_amber_parallel/2021-01-12_11-11-54.log No test diffs to save! make[1]: Leaving directory '/home/lbep/AMBER/amber20/test' Summary of AmberTools parallel tests: 5 file comparisons passed 669 file comparisons failed (1 of which can be ignored) 753 tests experienced errors Test log file saved as /home/lbep/AMBER/amber20///logs/test_at_parallel/2021-01-12_11-11-39.log Test diffs file saved as /home/lbep/AMBER/amber20///logs/test_at_parallel/2021-01-12_11-11-39.diff