make[2]: Entering directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/test' ./test_at_clean.sh cd antechamber && make -k clean make[3]: Entering directory '/home/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/amber20/AmberTools/test/antechamber' cd mmpbsa_py && make -k clean make[3]: Entering directory '/home/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test' Cleaning all test directories: make test.complete test.libcpptraj OPT=clean make[4]: Entering directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test' make[5]: Entering directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test' make[5]: Leaving directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test' make[4]: Leaving directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test' make[3]: Leaving directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test' cd leap && make -k clean make[3]: Entering directory '/home/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/amber20/AmberTools/test/leap' make[4]: Leaving directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/test/leap' make[3]: Leaving directory '/home/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/amber20/AmberTools/test/nab' Running test to do simple minimization (this tests the molecular mechanics interface) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.gb: Program error make[3]: *** [Makefile:55: gb_test] Error 1 Running test to do simple minimization (this tests the generalized Born implementation) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.xfin: Program error make[3]: *** [Makefile:61: xfin_test] Error 1 Running test to do simple minimization (this tests the LCPO surface area) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.gb7: Program error make[3]: *** [Makefile:73: gb7_test] Error 1 Running test to do molecular dynamics with rattle /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rattle_md: Program error make[3]: *** [Makefile:79: rattle_md_test] Error 1 Running test to compute NAB energy of 3dfr minus waters. /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.dhfrndpmtx: Program error make[3]: *** [Makefile:88: dhfrndpmtx_test] Error 1 Running test to compute GB Newton-Raphson and normal modes: /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.asp: Program error make[3]: *** [Makefile:91: asp_test] Error 1 Running test to compute non-GB Newton-Raphson and normal modes: /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.xmin: Program error make[3]: *** [Makefile:112: xmin_test] Error 1 Running test to do md with netcdf /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.gbnetcdf: Program error make[3]: *** [Makefile:58: gbnetcdf_test] Error 1 Running test on netcdf files /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.netcdf: Program error make[3]: *** [Makefile:115: netcdf_test] Error 1 Running test for variable 1-4 scaled nonbonded interactions /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.variable_14: Program error make[3]: *** [Makefile:100: variable_14test] Error 1 Running test to compute GB normal modes using DSYEVD: /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.nmode1: Program error make[3]: *** [Makefile:121: nmode1_test] Error 1 Running test to compute GB normal modes using DSAUPD: /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.nmode2: Program error make[3]: *** [Makefile:124: nmode2_test] Error 1 Running test to compute Langevin modes: /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.nmode3: Program error make[3]: *** [Makefile:127: nmode3_test] Error 1 Running test of the isotropic periodic sum technique /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_md: Program error make[3]: *** [Makefile:139: rism_md_test] Error 1 Running test to do basic MD (librism) (this tests the 3D-RISM-KH precision) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_dist: Program error make[3]: *** [Makefile:148: rism_dist] Error 1 Running test to do basic MD (librism) (this tests the 3D-RISM-HNC implementation) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_sp: Program error make[3]: *** [Makefile:169: rism_sp] Error 1 Running test for 3D-RISM closure list (librism) (trajectory processing test) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_sp_list: Program error make[3]: *** [Makefile:175: rism_sp_list] Error 1 Running test to do simple minimization (librism) (this tests the 3D-RISM implementation) /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/rh/devtoolset-8/root/usr/libexec/gcc/x86_64-redhat-linux/8/ld: warning: libgfortran.so.3, needed by /usr/lib64/libopenblas.so, may conflict with libgfortran.so.5 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_xmin: Program error make[3]: *** [Makefile:184: rism_xmin] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_selftest_kh: Program error make[3]: *** [Makefile:187: rism_selftest_kh] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_sp_ljtol_bufferfit_fast: Program error make[3]: *** [Makefile:223: rism_sp_ljtol_bufferfit_fast] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_sp_ljfit_boxset_fast: Program error make[3]: *** [Makefile:226: rism_sp_ljfit_boxset_fast] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_sp_ljfit_bufferset_fast: Program error make[3]: *** [Makefile:229: rism_sp_ljfit_bufferset_fast] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_sp_ljset_bufferset_fast: Program error make[3]: *** [Makefile:232: rism_sp_ljset_bufferset_fast] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_sp_ljset_bufferfit_fast: Program error make[3]: *** [Makefile:235: rism_sp_ljset_bufferfit_fast] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface with tree summation) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_sp_nacl_tree_fast: Program error make[3]: *** [Makefile:244: rism_sp_nacl_tree_fast] Error 1 Running test to do basic MD (librism) (trajectory processing using the 3D-RISM command line interface) mpirun -np 2 /home/apps/Chem/AmberTools20/amber20///bin/rism3d.snglpnt.MPI /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.rism_sp_astol_fast: Program error make[3]: *** [Makefile:247: rism_sp_astol_fast] Error 1 make[3]: Target 'testrism' not remade because of errors. make[3]: Leaving directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/test/nab' make[2]: *** [Makefile:114: test.nab] Error 2 cd ../src/cpptraj/test && make -k test make[3]: Entering directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test' make test.complete summary make[4]: Entering directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test' /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion MPI threads. make[5]: Entering directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test' ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_General General tests cannot be run in parallel. SKIP: General tests ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_Parallel CPPTRAJ: Parallel tests. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file offset.dat does not exist. ============================================================== possible FAILURE: file test.nc does not exist. ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_Strip ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: One frame strip command test /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/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. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file res1.tz2.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_BrokenTraj Broken trajectory tests cannot be run in parallel. SKIP: Broken trajectory tests ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_TrajinOffset ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Normal trajectory read with offsets. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file rem.crd.combined does not exist. ============================================================== CPPTRAJ: Gzipped trajectory read with offsets /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file gzip.rem.crd.combined does not exist. ============================================================== CPPTRAJ: Bzip2ed trajectory read with offsets /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file phi.dat.save does not exist. ============================================================== ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1.offset.dat does not exist. ============================================================== CPPTRAJ: CRD Replica Trajectory Run /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1.crd.dat does not exist. ============================================================== CPPTRAJ: NetCDF Replica Trajectory Run test /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file d1.nc.dat does not exist. ============================================================== expr: syntax error ../MasterTest.sh: line 1003: [: : integer expression expected CPPTRAJ: CRD Replica Trajectory Run: Generating 300.00 traj /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: CRD Replica Trajectory Run: Generating 384.30 traj /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: CRD Replica Trajectory Run: Generating 492.20 traj /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: CRD Replica Trajectory Run: Generating 630.50 traj /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error CPPTRAJ: CRD Replica Trajectory Run with remdout /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_trajout_framerange Trajout frame range cannot be run in parallel. SKIP: Trajout frame range ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_PerResRMSD ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Per-Residue RMSD Test. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file perresavg.dat does not exist. ============================================================== CPPTRAJ: Per-Residue RMSD Test with residue centering. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file center.agr does not exist. ============================================================== ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_DSSP CPPTRAJ: Secstruct (DSSP) command test. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/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. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ftufabi.assign.dat does not exist. ============================================================== ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_Center ../MasterTest.sh: line 993: [: : integer expression expected CPPTRAJ: Center command test. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file centered.crd does not exist. ============================================================== CPPTRAJ: Center origin command test. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file origin.centered.crd does not exist. ============================================================== CPPTRAJ: Center origin mass command test. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file origin.mass.centered.crd does not exist. ============================================================== CPPTRAJ: Center reference command test. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file ref.centered.crd does not exist. ============================================================== CPPTRAJ: Center point test. /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /home/apps/Chem/AmberTools20/amber20///bin/cpptraj.MPI: Program error possible FAILURE: file point.centered.crd does not exist. ============================================================== ******************************************************************************** TEST: /home/apps/Chem/AmberTools20/amber20/AmberTools/src/cpptraj/test/Test_Hbond m make[2]: [Makefile:312: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/apps/Chem/AmberTools20/amber20///bin/sander.MPI; cd cnstph_remd/pHREM && ./Run.pHremd /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.pHremd: line 24: [: : integer expression expected /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.pHremd: Program error make[2]: [Makefile:313: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/apps/Chem/AmberTools20/amber20///bin/sander.MPI; cd cnstph_remd/pHREMrst && ./Run.pHremdrst /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.pHremdrst: line 20: [: : integer expression expected /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.pHremdrst: Program error make[2]: [Makefile:314: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/apps/Chem/AmberTools20/amber20///bin/sander.MPI; cd cnstph_remd/Explicit_pHREM && ./Run.pHremd /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.pHremd: line 20: [: : integer expression expected /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.pHremd: Program error make[2]: [Makefile:315: test.sander.constph.MPI] Error 1 (ignored) export TESTsander=/home/apps/Chem/AmberTools20/amber20///bin/sander.MPI; cd cnste/implicit && ./Run.cnste /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.cnste: Program error make[2]: [Makefile:318: test.sander.conste.MPI] Error 1 (ignored) export TESTsander=/home/apps/Chem/AmberTools20/amber20///bin/sander.MPI; cd cnste/explicit && ./Run.cnste /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.cnste: Program error make[2]: [Makefile:319: test.sander.conste.MPI] Error 1 (ignored) export TESTsander=/home/apps/Chem/AmberTools20/amber20///bin/sander.MPI; cd cnste_remd/TempRem && ./Run.cnste_remd /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.cnste_remd: line 30: [: : integer expression expected /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.cnste_remd: Program error make[2]: [Makefile:320: test.sander.conste.MPI] Error 1 (ignored) export TESTsander=/home/apps/Chem/AmberTools20/amber20///bin/sander.MPI; cd cnste_remd/EREM && ./Run.Eremd /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.Eremd: line 20: [: : integer expression expected /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion . ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.1NLN_MD_ntb2: Program error make[3]: [Makefile:576: test.sander.QMMM] Error 1 (ignored) cd qmmm2/crambin_PM6 && ./Run.crambin_md /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.crambin_md: Program error make[3]: [Makefile:577: test.sander.QMMM] Error 1 (ignored) cd qmmm2/PM3-MAIS && ./Run.zundel /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.zundel: Program error make[3]: [Makefile:578: test.sander.QMMM] Error 1 (ignored) cd qmmm2/PM3-MAIS && ./Run.hcl_wat /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.hcl_wat: Program error make[3]: [Makefile:579: test.sander.QMMM] Error 1 (ignored) cd qmmm2/MechEm_nma-spcfwbox && ./Run.MechEm_PDDGPM3 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.MechEm_PDDGPM3: Program error make[3]: [Makefile:580: test.sander.QMMM] Error 1 (ignored) cd qmmm2/qmmm_switching_func && ./Run.nma_md_switching /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.nma_md_switching: Program error make[3]: [Makefile:581: test.sander.QMMM] Error 1 (ignored) make[3]: Leaving directory '/home/apps/Chem/AmberTools20/amber20/test' export TESTsander=/home/apps/Chem/AmberTools20/amber20///bin/sander.MPI; make -k test.sander.DFTB make[3]: Entering directory '/home/apps/Chem/AmberTools20/amber20/test' cd qmmm_DFTB/crambin_DFTB && ./Run.crambin /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.crambin: Program error make[3]: [Makefile:623: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md_hot_start /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.crambin_md: Program error make[3]: [Makefile:625: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.crambin: Program error make[3]: [Makefile:626: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.ala8_PA: Program error make[3]: [Makefile:670: test.sander.DFTB] Error 1 (ignored) cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PR /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./Run.ala8_PR: Program error make[3]: [Makefile:671: test.sander.DFTB] Error 1 (ignored) cd qmmm2/MechEm_nma-spcfwbox && ./Run.MechEm_DFTB /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpirun: line 96: /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/mpivars.sh: No such file or directory [mpiexec@celestina] HYDU_create_process (./utils/launch/launch.c:102): execvp error on file /opt/intel/composer_xe_2013.0.079/mpirt/bin/intel64/pmi_proxy (No such file or directory) [mpiexec@celestina] HYD_pmcd_pmiserv_proxy_init_cb (./pm/pmiserv/pmiserv_cb.c:1177): assert (!closed) failed [mpiexec@celestina] HYDT_dmxu_poll_wait_for_event (./tools/demux/demux_poll.c:77): callback returned error status [mpiexec@celestina] HYD_pmci_wait_for_completion (./pm/pmiserv/pmiserv_pmci.c:358): error waiting for event [mpiexec@celestina] main (./ui/mpich/mpiexec.c:689): process manager error waiting for completion ./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 diffing nma-spcfw-15.md.out.save with nma-spcfw-15.md.out PASSED ============================================================== make[3]: Leaving directory '/home/apps/Chem/AmberTools20/amber20/test' export TESTsander=/home/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/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/apps/Chem/AmberTools20/amber20///bin/sander.MPI; cd qmmm_EXTERN/QMMM_Fireball/min && ./Run.min Not compiled with Fireball - Skipping Test... export TESTsander=/home/apps/Chem/AmberTools20/amber20///bin/sander.MPI; cd qmmm_EXTERN/QMMM_Fireball/md && ./Run.md Not compiled with Fireball - Skipping Test... export TESTsande ./Run.amoeba_wat2.pmemd.gem: Program error make[2]: [Makefile:1636: test.gem.pmemd.MPI.yes] Error 1 (ignored) make[2]: Leaving directory '/home/apps/Chem/AmberTools20/amber20/test' make[2]: Entering directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/test' Finished test suite for AmberTools at Mon Feb 22 10:33:18 CET 2021. make[2]: Leaving directory '/home/apps/Chem/AmberTools20/amber20/AmberTools/test' 4 file comparisons passed 668 file comparisons failed (1 of which can be ignored) 807 tests experienced errors Test log file saved as /home/apps/Chem/AmberTools20/amber20///logs/test_at_parallel/2021-02-22_10-32-47.log Test diffs file saved as /home/apps/Chem/AmberTools20/amber20///logs/test_at_parallel/2021-02-22_10-32-47.diff