make[2]: Entering directory `/opt/amber12/test' export TESTsander=/opt/amber12/bin/sander.MPI; make -k test.sander.BASIC make[3]: Entering directory `/opt/amber12/test' cd cytosine && ./Run.cytosine diffing cytosine.out.save with cytosine.out PASSED ============================================================== cd nonper && ./Run.nonper diffing mdout.nonper.save with mdout.nonper PASSED ============================================================== cd nonper && ./Run.nonper.belly diffing mdout.belly.save with mdout.belly PASSED ============================================================== cd nonper && ./Run.nonper.belly.mask diffing mdout.belly.mask.save with mdout.belly.mask PASSED ============================================================== cd nonper && ./Run.nonper.min diffing mdout.min.save with mdout.min PASSED ============================================================== cd nonper && ./Run.cap diffing mdout.cap.save with mdout.cap PASSED ============================================================== cd nonper && ./Run.nonper.nocut diffing mdout.nocut.save with mdout.nocut PASSED ============================================================== cd tip4p && ./Run.tip4p diffing mdout.tip4p.save with mdout.tip4p PASSED ============================================================== cd tip4p && ./Run.tip4p_nve diffing mdout.tip4p_nve.save with mdout.tip4p_nve PASSED ============================================================== cd tip5p && ./Run.tip5p diffing mdout.tip5p.save with mdout.tip5p PASSED ============================================================== cd tip5p && ./Run.tip5p_nve diffing mdout.tip5p_nve.save with mdout.tip5p_nve PASSED ============================================================== cd 4096wat && ./Run.pure_wat diffing mdout.pure_wat.save with mdout.pure_wat PASSED ============================================================== cd 4096wat && ./Run.pure_wat_nmr_temp_reg diffing mdout.pure_wat_nmr_temp.save with mdout.pure_wat_nmr_temp PASSED ============================================================== cd 4096wat && ./Run.vrand diffing mdout.vrand.save with mdout.vrand PASSED ============================================================== cd 4096wat_oct && ./Run.pure_wat_oct diffing mdout.pure_wat_oct.save with mdout.pure_wat_oct PASSED ============================================================== diffing mdcrd.pure_wat_oct.save with mdcrd.pure_wat_oct PASSED ============================================================== cd dhfr && ./Run.dhfr && ./Run.dhfr prmtop_an diffing mdout.dhfr.save with mdout.dhfr PASSED ============================================================== diffing mdout.dhfr.save with mdout.dhfr PASSED ============================================================== cd dhfr && ./Run.dhfr.noboxinfo diffing mdout.dhfr.noboxinfo.save with mdout.dhfr.noboxinfo PASSED ============================================================== cd dhfr && ./Run.dhfr.noshake diffing mdout.dhfr.noshake.save with mdout.dhfr.noshake PASSED ============================================================== cd dhfr && ./Run.dhfr.min diffing mdout.dhfr.min.save with mdout.dhfr.min PASSED ============================================================== cd dhfr && ./Run.dhfr.min_prcg diffing mdout.dhfr.min_prcg.save with mdout.dhfr.min_prcg PASSED ============================================================== cd dhfr && ./Run.dhfr.lmodxmin diffing mdout.dhfr.lmodxmin.save with mdout.dhfr.lmodxmin PASSED ============================================================== cd variable_14 && ./Run.variable_14_ntb1 diffing variable_14_ntb1.mdout.save with variable_14_ntb1.mdout PASSED ============================================================== cd gact_ips && ./Run.ips diffing mdout.ips.save with mdout.ips PASSED ============================================================== cd gact_ips && ./Run.ipsnve diffing mdout.ipsnve.save with mdout.ipsnve PASSED ============================================================== cd gact_ips && ./Run.ips_sgld diffing mdout.ips_sgld.save with mdout.ips_sgld PASSED ============================================================== cd gact_ips && ./Run.ips_sgldfp diffing mdout.ips_sgldfp.save with mdout.ips_sgldfp PASSED ============================================================== cd gact_ips && ./Run.ips_dfft diffing mdout.ips_dfft.save with mdout.ips_dfft PASSED ============================================================== cd gact_ips && ./Run.ips_vacuum diffing mdout.ips_vacuum.save with mdout.ips_vacuum PASSED ============================================================== cd polarizable_water && ./Run.pol_wat diffing mdout.polwat.save with mdout.polwat PASSED ============================================================== cd ubiquitin && ./Run.ubiquitin diffing mdout.ubiquitin.save with mdout.ubiquitin PASSED ============================================================== diffing mden.save with mden PASSED ============================================================== diffing mdcrd.save with mdcrd PASSED ============================================================== diffing mdvel.save with mdvel PASSED ============================================================== cd dna_pol && ./Run.dna_pol diffing mdout.dna_pol.save with mdout.dna_pol PASSED ============================================================== cd trx && ./Run.trx diffing mdout.trx.save with mdout.trx PASSED ============================================================== cd trx && ./Run.trx.cpln diffing mdout.trx.cpln.save with mdout.trx.cpln PASSED ============================================================== cd rdc && ./Run.dip diffing gcg.dip.o.save with gcg.dip.o possible FAILURE: check gcg.dip.o.dif ============================================================== cd rdc && ./Run.csa diffing gcg.csa.o.save with gcg.csa.o PASSED ============================================================== cd rdc && ./Run.csa_min diffing gcg.csa_min.o.save with gcg.csa_min.o PASSED ============================================================== cd pcsa && ./Run.dip diffing stem.dip.o.save with stem.dip.o PASSED ============================================================== cd pcsa && ./Run.csa diffing stem.csa.o.save with stem.csa.o PASSED ============================================================== cd pcsa && ./Run.csa2 diffing stem.csa2.o.save with stem.csa2.o PASSED ============================================================== cd pcsa && ./Run.csa_min diffing stem.csa_min.o.save with stem.csa_min.o PASSED ============================================================== cd tgtmd/change_target && ./Run.tgtmd SANDER: Targeted MD with changing target diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/change_target.rms && ./Run.tgtmd SANDER: Targeted MD with changing target and fit/rmsd to different regions diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/change_target.ntr && ./Run.tgtmd SANDER: Targeted MD with changing target and restraints diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/conserve_ene && ./Run.tgtmd SANDER: Targeted MD energy conservation test diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/minimize && ./Run.tgtmin SANDER: Targeted minimization diffing tgtmin.out.save with tgtmin.out PASSED ============================================================== cd tgtmd/PME && ./Run.tgtPME SANDER: Targeted MD with PME diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd mtmdtest && ./Run.mtmdtest SANDER: Multiply-targeted MD, new to AMBER 11 Tested on an RNA duplex. diffing mtmdtest.out.save with mtmdtest.out PASSED ============================================================== diffing mtmdtest.mdcrd.save with mtmdtest.mdcrd PASSED ============================================================== cd trajene && ./Run.trajene diffing trajene.out.save with trajene.out PASSED ============================================================== diffing mdcrd.out.save with mdcrd.out PASSED ============================================================== cd trajene_box && ./Run.trajene DO_PARALLEL set to mpirun -np 2 This test cannot be run with more than 1 processor, exiting. ============================================================ cd trajene_netcdf && ./Run.trajene /opt/amber12/include/netcdf.mod diffing trajene.out.save with trajene.out PASSED ============================================================== diffing mdcrd.out.nc.save with mdcrd.out.nc PASSED ============================================================== cd alp && ./Run.alp diffing mdout.alp.save with mdout.alp PASSED ============================================================== cd umbrella && ./Run.umbrella diffing mdout.umbrella.save with mdout.umbrella PASSED ============================================================== diffing chi_vs_t.save with chi_vs_t PASSED ============================================================== cd noesy && ./Run.noesy diffing noesy.out.mpi.save with noesy.out PASSED ============================================================== cd jar && ./Run.jarz diffing mdout.jar.save with mdout.jar PASSED ============================================================== diffing dist_vs_t.save with dist_vs_t PASSED ============================================================== cd plane_plane_restraint && ./Run.dinuc_plpt SANDER: Dinucleoside restrained with new plane-point angle restraint that was defined with new natural language restraint input. diffing mdout.dinucAU_plpt.save with mdout.dinucAU_plpt PASSED ============================================================== diffing dinuc_plpt_vs_t.save with dinuc_plpt_vs_t PASSED ============================================================== cd plane_plane_restraint && ./Run.dinuc_pln SANDER: Dinucleoside restrained with new plane-plane angle restraint that was defined with new natural language restraint input. diffing mdout.dinucAU_pln.save with mdout.dinucAU_pln PASSED ============================================================== diffing dinuc_pln_vs_t.save with dinuc_pln_vs_t PASSED ============================================================== cd iwrap2 && ./Run.iwrap2 diffing mdout.save with mdout.iw2 PASSED ============================================================== diffing mdcrd.save with mdcrd.iw2 PASSED ============================================================== diffing rstrt.save with rstrt.iw2 PASSED ============================================================== /bin/rm: No match. cd idecomp1 && ./run_idecomp1.sh diffing decomp.out.save with decomp.out PASSED ============================================================== cd idecomp4 && ./run_idecomp4.sh diffing decomp.out.save with decomp.out PASSED ============================================================== cd bintraj && ./Run.bintraj diffing nc_headers.save with nc_headers PASSED ============================================================== cd nc_restart && make -k test make[4]: Entering directory `/opt/amber12/test/nc_restart' Netcdf MD Restart Write Test diffing textmd.rst7.save with textmd.rst7 PASSED ============================================================== Netcdf Minimization Restart Write Test diffing textmin.rst7.save with textmin.rst7 PASSED ============================================================== Restrained MD with netcdf Restart Reference Coords Test diffing md.rst7.save with md.rst7 PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== Netcdf MD restart read test, ntx=5 diffing md1.rst7 with md2.rst7 PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== Netcdf MD restart read test, ntx=1 diffing md1.rst7 with md2.rst7 PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== make[4]: Leaving directory `/opt/amber12/test/nc_restart' cd csurften && ./Run.csurften_z-dir diffing mdout.csurften_z-dir.save with mdout.csurften_z-dir PASSED ============================================================== cd csurften && ./Run.csurften_z-dir_npt_3 diffing mdout.csurften_z-dir_npt_3.save with mdout.csurften_z-dir_npt_3 PASSED ============================================================== cd amd && ./Run.dhfr.amd3 diffing mdout.dhfr.amd3.save with mdout.dhfr.amd3 PASSED ============================================================== make[3]: Leaving directory `/opt/amber12/test' export TESTsander=/opt/amber12/bin/sander.MPI; cd 4096wat && ./Run.column_fft diffing mdout.column_fft.save with mdout.column_fft PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd jar_multi && ./Run.jarz Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mdout.jar.000.save with mdout.jar.000 PASSED ============================================================== diffing mdout.jar.001.save with mdout.jar.001 PASSED ============================================================== diffing dist_vs_t.000.save with dist_vs_t.000 PASSED ============================================================== diffing dist_vs_t.001.save with dist_vs_t.001 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd ti_eth2meth_gas && ./Run.test1 Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.eth_ic1_k1_c0.5.save with out.eth_ic1_k1_c0.5 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd ti_eth2meth_gas && ./Run.test2 Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.eth_ic1_k6_c0.5.save with out.eth_ic1_k6_c0.5 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd ti_ggcc && ./Run.test1 Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out_icfe1_klambda_1_clambda_0.5.p1.save with out_icfe1_klambda_1_clambda_0.5.p1 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd ti_ggcc && ./Run.test2 Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out_icfe1_klambda_6_clambda_0.5.p1.save with out_icfe1_klambda_6_clambda_0.5.p1 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd csurften && ./Run.csurften_z-dir diffing mdout.csurften_z-dir.save with mdout.csurften_z-dir PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd csurften && ./Run.csurften_z-dir_npt_3 diffing mdout.csurften_z-dir_npt_3.save with mdout.csurften_z-dir_npt_3 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; make -k test.sander.GB make[3]: Entering directory `/opt/amber12/test' cd gb_rna && ./Run.gbrna diffing mdout.gbrna.save with mdout.gbrna PASSED ============================================================== cd gb_rna && ./Run.gbrna.min diffing mdout.gbrna.min.save with mdout.gbrna.min PASSED ============================================================== cd gb_rna && ./Run.gbrna.ln diffing mdout.gbrna.ln.save with mdout.gbrna.ln PASSED ============================================================== cd gb_rna && ./Run.gbrna.ips diffing mdout.gbrna.ips.save with mdout.gbrna.ips PASSED ============================================================== cd gb_rna && ./Run.gbrna.sgld diffing mdout.gbrna.sgld.save with mdout.gbrna.sgld PASSED ============================================================== cd gb_rna && ./Run.gbrna.sgldfp diffing mdout.gbrna.sgldfp.save with mdout.gbrna.sgldfp PASSED ============================================================== cd gbsa_xfin && ./Run.gbsa diffing mdout.gbsa.save with mdout.gbsa PASSED ============================================================== cd circ_dna && ./Run.circdna diffing mdout.circdna.save with mdout.circdna PASSED ============================================================== cd gb2_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd gb7_trx && ./Run.trxox && ./Run.trxox prmtop_an diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd gb7_trx && ./Run.trxox_md diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== cd gb8_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd gb8_trx && ./Run.trxox_md && ./Run.trxox_md prmtop_an diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== cd alpb_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd gb1_cox2 && ./Run.cox2 diffing cox2.out.save with cox2.out PASSED ============================================================== make[3]: Leaving directory `/opt/amber12/test' export TESTsander=/opt/amber12/bin/sander.MPI; cd rem_gb_2rep && ./Run.rem Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd rem_gb_4rep && ./Run.rem This test case requires a multiple of 4 MPI threads! Only using 2 export TESTsander=/opt/amber12/bin/sander.MPI; cd rem_wat && ./Run.rem Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd rem_hybrid && ./Run.rem /bin/rm: No match. Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd h_rem && ./Run.rem This test case requires a multiple of 4 MPI threads! Only using 2 export TESTsander=/opt/amber12/bin/sander.MPI; cd sodium && ./Run.sodium Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing md1.o.save with md1.o PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd pheMTI && ./Run.0 diffing out.0.save with out.0 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd pheMTI && ./Run.1 diffing out.1.save with out.1 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd pheMTI && ./Run.lambda0 Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.lambda0.p0.save with out.lambda0.p0 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd pheMTI && ./Run.lambda1 Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.lambda1.p0.save with out.lambda1.p0 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd campTI && ./Run.campTI Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing camp.p0.save with camp.p0 PASSED ============================================================== diffing camp.p1.save with camp.p1 PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd softcore && ./Run_sc Running the Softcore potential tests ============================================================== Minimization test Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing restrt.1.save with restrt.1 PASSED ============================================================== Protein-Ligand complex test Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing restrt.1.save with restrt.1 PASSED ============================================================== ============================================================== Solvation free energy test Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing restrt.1.save with restrt.1 PASSED ============================================================== Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out2.0.save with out2.0 PASSED ============================================================== diffing out2.1.save with out2.1 PASSED ============================================================== diffing restrt2.0.save with restrt2.0 PASSED ============================================================== diffing restrt2.1.save with restrt2.1 PASSED ============================================================== ============================================================== Dynamic lambda test Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing restrt.1.save with restrt.1 PASSED ============================================================== ============================================================== Restrained complex test Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing restrt.1.save with restrt.1 PASSED ============================================================== ============================================================== Using softcore electrostatics Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing restrt.1.save with restrt.1 PASSED ============================================================== ============================================================== Soft core test suite complete ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd ti_decomp; ./Run.ti_decomp Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing ti_decomp_1.out.save with ti_decomp_1.out PASSED ============================================================== diffing ti_decomp_2.out.save with ti_decomp_2.out PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd ti_decomp; ./Run.ti_decomp_sc Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing ti_sc_decomp_1.out.save with ti_sc_decomp_1.out PASSED ============================================================== diffing ti_sc_decomp_2.out.save with ti_sc_decomp_2.out PASSED ============================================================== export TESTsanderLES=/opt/amber12/bin/sander.LES.MPI; make -k test.sander.LES make[3]: Entering directory `/opt/amber12/test' cd LES_noPME && ./Run.LESmd SANDER: LES MD gas phase diffing md.out.save with md.out PASSED ============================================================== cd LES_noPME && ./Run.LESmd.rdiel SANDER: LES MD gas phase rdiel diffing md.rdiel.out.save with md.rdiel.out PASSED ============================================================== cd LES && ./Run.PME_LES Amber 8 ADDLES and SANDER.LES test: addles: diffing output_addles.save with output_addles PASSED ============================================================== diffing LES.crd.save with LES.crd PASSED ============================================================== diffing LES.prmtop.save with LES.prmtop PASSED ============================================================== sander.LES: diffing md.LES.out.save with md.LES.out PASSED ============================================================== cd LES_CUT && ./Run.LES Amber 10 SANDER.LES test, no PME diffing md.LES.out.save with md.LES.out PASSED ============================================================== cd LES_TEMP && ./Run.2temp SANDER: LES T coupling diffing 2temp.out.save with 2temp.out PASSED ============================================================== cd LES_GB && ./Run.LES SANDER: LES+GB 1: GB/LES GB1 diffcoords diffing les.gb1.diffcrd.out.save with les.gb1.diffcrd.out PASSED ============================================================== 1: GB/LES GB1 samecoords diffing les.gb1.samecrd.out.save with les.gb1.samecrd.out PASSED ============================================================== 1: GB/LES GB5 samecoords diffing les.gb5.samecrd.out.save with les.gb5.samecrd.out PASSED ============================================================== 1: GB/LES GB7 samecoords diffing les.gb7.samecrd.out.save with les.gb7.samecrd.out PASSED ============================================================== 1: GB/LES GB7 diffcoords w/RDT diffing les.gb7.rdt.out.save with les.gb7.rdt.out PASSED ============================================================== make[3]: Leaving directory `/opt/amber12/test' cd neb-testcases/neb_gb_partial && ./Run.neb_gb_partial This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 12. Not running test, exiting..... cd neb-testcases/neb_gb_full && ./Run.neb_gb_full This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 12. Not running test, exiting..... cd neb-testcases/neb_explicit && ./Run.neb_explicit This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 12. Not running test, exiting..... cd ncsu && ./run-parallel.sh >>>>>>> doing 'abmd_ANALYSIS' >>>>>>> doing 'abmd_FLOODING' >>>>>>> doing 'abmd_UMBRELLA' >>>>>>> doing 'smd' diffing save/mdout with mdout PASSED ============================================================== diffing save/smd.txt with smd.txt PASSED ============================================================== >>>>>>> doing 'pmd' diffing save/mdout with mdout PASSED ============================================================== diffing save/pmd.txt with pmd.txt PASSED ============================================================== >>>>>>> doing 'smd2' diffing save/mdout with mdout PASSED ============================================================== diffing save/work.txt with work.txt PASSED ============================================================== >>>>>>> doing 'bbmd' >>>>>>> doing 'abremd' >>>>>>> doing 'mwabmd' >>>>>>> doing 'premd' This test case (/opt/amber12/test/ncsu/premd) requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... export TESTsander=/opt/amber12/bin/sander.LES.MPI; make -k test.sander.PIMD.partial make[3]: Entering directory `/opt/amber12/test' cd PIMD/part_pimd_water && ./Run.pimd This test not set up for parallel cannot run in parallel with #residues < #pes cd PIMD/part_nmpimd_water && ./Run.nmpimd This test not set up for parallel cannot run in parallel with #residues < #pes cd PIMD/part_pimd_helium && ./Run.pimd diffing hef_pimd.out.save with hef_pimd.out PASSED ============================================================== cd PIMD/part_nmpimd_helium && ./Run.nmpimd diffing hef_pimd.out.save with hef_pimd.out PASSED ============================================================== cd PIMD/part_nmpimd_ntp && ./Run.nmpimd diffing ntp_nmpimd.out.save with ntp_nmpimd.out PASSED ============================================================== diffing NHC.dat.save with NHC.dat PASSED ============================================================== cd PIMD/part_pimd_spcfw && ./Run.pimd diffing spcfw_pimd.top.save with spcfw_pimd.top PASSED ============================================================== diffing spcfw_pimd.xyz.save with spcfw_pimd.xyz PASSED ============================================================== diffing spcfw_pimd.out.save with spcfw_pimd.out PASSED ============================================================== cd PIMD/part_cmd_water/equilib && ./Run.cmdyn diffing h2o_les.top.save with h2o_les.top PASSED ============================================================== diffing h2o_les.crd.save with h2o_les.crd PASSED ============================================================== diffing cmd.out.save with cmd.out PASSED ============================================================== cd PIMD/part_cmd_water/start && ./Run.cmdyn diffing cmd.out.save with cmd.out PASSED ============================================================== cd PIMD/part_cmd_water/restart && ./Run.cmdyn diffing cmd.out.save with cmd.out PASSED ============================================================== cd PIMD/part_rpmd_water && ./Run.rpmd diffing spcfw_rpmd.top.save with spcfw_rpmd.top PASSED ============================================================== diffing spcfw_rpmd.xyz.save with spcfw_rpmd.xyz PASSED ============================================================== diffing spcfw_rpmd.out.save with spcfw_rpmd.out PASSED ============================================================== cd ti_mass/pent_LES_PIMD && ./Run.pentadiene This test not set up for parallel cannot run in parallel with #residues < #pes make[3]: Leaving directory `/opt/amber12/test' cd PIMD/full_cmd_water/equilib && ./Run.full_cmd This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 32. Not running test, exiting..... cd PIMD/full_cmd_water/start && ./Run.full_cmd This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 32. Not running test, exiting..... cd PIMD/full_cmd_water/restart && ./Run.full_cmd This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 32. Not running test, exiting..... cd PIMD/full_nmpimd_water && ./Run.full_pimd This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 32. Not running test, exiting..... cd PIMD/full_pimd_amoeba && ./Run.full_pimd_amoeba DO_PARALLEL set to mpirun -np 2 This test can be run only with four processes, exiting... ============================================================== cd PIMD/full_pimd_ln_water && ./Run.full_pimd_ln This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 32. Not running test, exiting..... cd PIMD/full_pimd_nhc_water && ./Run.full_pimd_nhc This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 32. Not running test, exiting..... cd PIMD/full_pimd_ntp_water && ./Run.full_pimd_ntp This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 32. Not running test, exiting..... cd PIMD/full_rpmd_water && ./Run.full_rpmd This test case requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 32. Not running test, exiting..... cd ti_mass/pentadiene && ./Run.pentadiene Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing bead1.out.save with bead1.out PASSED ============================================================== diffing pimd.out.save with pimd.out PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd cnstph/implicit && ./Run.cnstph diffing mdout.save with mdout PASSED ============================================================== diffing cpout.save with cpout PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; cd cnstph_remd && ./Run.cnstph_remd /opt/amber12/bin/sander.MPI Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing ph4.cpout.000.save with ph4.cpout.000 PASSED ============================================================== diffing ph4.out.000.save with ph4.out.000 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== if [ -n "" ]; then \ export TESTsander='/opt/amber12/bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala; \ fi if [ -n "" ]; then \ export TESTsander='/opt/amber12/bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.mdiis0; \ fi if [ -n "" ]; then \ export TESTsander='/opt/amber12/bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.mdiis1; \ fi if [ -n "" ]; then \ export TESTsander='/opt/amber12/bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.resize; \ fi if [ -n "" ]; then \ export TESTsander='/opt/amber12/bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.dist; \ fi if [ -n "" ]; then \ export TESTsander='/opt/amber12/bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.dist.xyzv; \ fi if [ -n "" ]; then \ export TESTsander='/opt/amber12/bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.hnc; \ fi if [ -n "" ]; then \ export TESTsander='/opt/amber12/bin/sander.MPI' \ && cd rism3d/ala && ./Run.ala.pse1; \ fi export TESTsander=/opt/amber12/bin/sander.MPI; cd rxsgld_4rep && ./Run.rxsgld This test case requires a multiple of 4 MPI threads! Only using 2 export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/water && ./Run.water.min diffing min.out.save with min.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/water && ./Run.water.md diffing md.out.save with md.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/cyt && ./Run.cyt.min diffing min.out.save with min.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/cyt && ./Run.cyt.md diffing md.out.save with md.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/misc && ./Run.dist.type1 diffing dist.type1.out.save with dist.type1.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/misc && ./Run.dist.type3 diffing dist.type3.out.save with dist.type3.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/misc && ./Run.dist.type4 diffing dist.type4.out.save with dist.type4.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/misc && ./Run.dist.type5 diffing dist.type5.out.save with dist.type5.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/misc && ./Run.angle.type1 diffing angle.type1.out.save with angle.type1.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/misc && ./Run.angle.type2 diffing angle.type2.out.save with angle.type2.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/misc && ./Run.angle.type3 diffing angle.type3.out.save with angle.type3.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/misc && ./Run.angle.type4 diffing angle.type4.out.save with angle.type4.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/misc && ./Run.mix diffing mix.out.save with mix.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/1-4elec && ./Run.opt0 diffing min.opt0.out.save with min.opt0.out PASSED ============================================================== export TESTsander='/opt/amber12/bin/sander.MPI' && cd crg_reloc/1-4elec && ./Run.opt1 diffing min.opt1.out.save with min.opt1.out PASSED ============================================================== export TESTsander=/opt/amber12/bin/sander.MPI; make -k test.sander.QMMM make[3]: Entering directory `/opt/amber12/test' cd qmmm2/xcrd_build_test/ && ./Run.oct_nma_imaged diffing mdout.oct_nma_imaged.save with mdout.oct_nma_imaged PASSED ============================================================== cd qmmm2/xcrd_build_test/ && ./Run.oct_nma_noimage diffing mdout.oct_nma_noimage.save with mdout.oct_nma_noimage PASSED ============================================================== cd qmmm2/xcrd_build_test/ && ./Run.ortho_qmewald0 diffing mdout.ortho_qmewald0.save with mdout.ortho_qmewald0 PASSED ============================================================== cd qmmm2/xcrd_build_test/ && ./Run.truncoct_qmewald0 diffing mdout.truncoct_qmewald0.save with mdout.truncoct_qmewald0 PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin diffing crambin.out.save with crambin.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md diffing crambin_md.out.save with crambin_md.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_calc_mulliken diffing crambin_md_calc_mulliken.out.save with crambin_md_calc_mulliken.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2 diffing crambin_md_qmgb2.out.save with crambin_md_qmgb2.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_alpb diffing crambin_md_qmgb2_alpb.out.save with crambin_md_qmgb2_alpb.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_aq1 diffing crambin_md_qmgb2_aq1.out.save with crambin_md_qmgb2_aq1.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_aq2 diffing crambin_md_qmgb2_aq2.out.save with crambin_md_qmgb2_aq2.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_saltcon diffing crambin_md_qmgb2_saltcon.out.save with crambin_md_qmgb2_saltcon.out PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_internal diffing mdout.1NLN_internal.save with mdout.1NLN_internal PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dspev diffing mdout.1NLN_dspev.save with mdout.1NLN_dspev PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dspevd diffing mdout.1NLN_dspevd.save with mdout.1NLN_dspevd PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dspevx diffing mdout.1NLN_dspevx.save with mdout.1NLN_dspevx PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyev diffing mdout.1NLN_dsyev.save with mdout.1NLN_dsyev PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyevd diffing mdout.1NLN_dsyevd.save with mdout.1NLN_dsyevd PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyevr diffing mdout.1NLN_dsyevr.save with mdout.1NLN_dsyevr PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_auto diffing mdout.1NLN_auto.save with mdout.1NLN_auto PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_min diffing mdout.1NLN_min.save with mdout.1NLN_min PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1 diffing mdout.1NLN_MD_ntb1.save with mdout.1NLN_MD_ntb1 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_aq1 diffing mdout.1NLN_MD_ntb1_aq1.save with mdout.1NLN_MD_ntb1_aq1 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_aq2 diffing mdout.1NLN_MD_ntb1_aq2.save with mdout.1NLN_MD_ntb1_aq2 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_mmcorr diffing mdout.1NLN_MD_ntb1_mmcorr.save with mdout.1NLN_MD_ntb1_mmcorr PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_qmewald2 diffing mdout.1NLN_MD_ntb1_qmewald2.save with mdout.1NLN_MD_ntb1_qmewald2 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb2 diffing mdout.1NLN_MD_ntb2.save with mdout.1NLN_MD_ntb2 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_aq2_NUMER_DERIV diffing mdout.1NLN_MD_ntb1_aq2_NUMER_DERIV.save with mdout.1NLN_MD_ntb1_aq2_NUMER_DERIV PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_lnk_dis_neg diffing mdout.1NLN_MD_ntb1_lnk_dis_neg.save with mdout.1NLN_MD_ntb1_lnk_dis_neg PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_lnk_method2 diffing mdout.1NLN_MD_ntb1_lnk_method2.save with mdout.1NLN_MD_ntb1_lnk_method2 PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged diffing mdout.notimaged.save with mdout.notimaged PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md diffing mdout.notimaged_md.save with mdout.notimaged_md PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md_pme diffing mdout.notimaged_md_pme.save with mdout.notimaged_md_pme PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md_pme_qmewald diffing mdout.notimaged_md_pme_qmewald.save with mdout.notimaged_md_pme_qmewald PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md_pme_qmewald_lowmem diffing mdout.notimaged_md_pme_qmewald_lowmem.save with mdout.notimaged_md_pme_qmewald_lowmem PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.imaged diffing mdout.imaged.save with mdout.imaged PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.imaged_md diffing mdout.imaged_md.save with mdout.imaged_md PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.img_center diffing mdout.img_center.save with mdout.img_center PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.img_center_md diffing mdout.img_center_md.save with mdout.img_center_md PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.img_center_bigqmcut_md diffing mdout.img_center_bigqmcut_md.save with mdout.img_center_bigqmcut_md PASSED ============================================================== cd qmmm2/crambin && ./Run.crambin diffing crambin.out.save with crambin.out PASSED ============================================================== cd qmmm2/crambin && ./Run.crambin_md_hot_start diffing crambin_md_hot_start.out.save with crambin_md_hot_start.out PASSED ============================================================== cd qmmm2/crambin && ./Run.crambin_md diffing crambin_md.out.save with crambin_md.out PASSED ============================================================== diffing mdcrd.save with mdcrd PASSED ============================================================== diffing mdvel.save with mdvel PASSED ============================================================== diffing restrt.save with restrt PASSED ============================================================== cd qmmm2/tip3p_cap && ./Run.tip3p_cap diffing tip3p_cap.out.save with tip3p_cap.out PASSED ============================================================== cd qmmm2/tip3p_cap && ./Run.tip3p_cap_md diffing tip3p_cap_md.out.save with tip3p_cap_md.out PASSED ============================================================== cd qmmm2/tip3p_cap && ./Run.tip3p_cap_md.shake diffing tip3p_cap_md_shake.out.save with tip3p_cap_md_shake.out PASSED ============================================================== cd qmmm2/tip3p_cap && ./Run.tip3p_cap_md.shake_qmshakeoff diffing tip3p_cap_md_shake_qmshake_off.out.save with tip3p_cap_md_shake_qmshake_off.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut && ./Run.MG_QM_water_MM diffing MG_QM_water_MM.out.save with MG_QM_water_MM.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut && ./Run.MG_QM_water_MM_MD diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut_lowmem && ./Run.MG_QM_water_MM_MD diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM && ./Run.MG_QM_water_MM diffing MG_QM_water_MM.out.save with MG_QM_water_MM.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM && ./Run.MG_QM_water_MM_MD diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out PASSED ============================================================== cd qmmm2/variable_solvent && ./Run.mg_periodic_vsolv_wat diffing mg_periodic_vsolv_wat.out.save with mg_periodic_vsolv_wat.out PASSED ============================================================== cd qmmm2/variable_solvent && ./Run.1NLN_MD_ntb1_vsolv diffing mdout.1NLN_MD_ntb1_vsolv.save with mdout.1NLN_MD_ntb1_vsolv PASSED ============================================================== cd qmmm2/PM3-MMX && ./Run.crambin_md_pm3mmx diffing crambin_md_pm3mmx.out.save with crambin_md_pm3mmx.out PASSED ============================================================== cd qmmm2/PM3-MMX2 && ./Run.crambin_md_pm3mmx2 diffing crambin_md_pm3mmx2.out.save with crambin_md_pm3mmx2.out PASSED ============================================================== cd qmmm2/crambin_PM6 && ./Run.crambin diffing crambin.out.save with crambin.out PASSED ============================================================== cd qmmm2/crambin_PM6 && ./Run.crambin_md diffing crambin_md.out.save with crambin_md.out PASSED ============================================================== diffing mdcrd.save with mdcrd PASSED ============================================================== diffing mdvel.save with mdvel PASSED ============================================================== diffing restrt.save with restrt PASSED ============================================================== cd qmmm2/PM3-MAIS && ./Run.zundel diffing zundel.mdout.save with zundel.mdout PASSED ============================================================== diffing zundel.mdcrd.save with zundel.mdcrd PASSED ============================================================== cd qmmm2/PM3-MAIS && ./Run.hcl_wat diffing hcl_wat.mdout.save with hcl_wat.mdout PASSED ============================================================== diffing hcl_wat.mdcrd.save with hcl_wat.mdcrd PASSED ============================================================== cd qmmm2/MechEm_nma-spcfwbox && ./Run.MechEm_PDDGPM3 diffing mdout.MechEm_PDDGPM3.save with mdout.MechEm_PDDGPM3 PASSED ============================================================== cd qmmm2/qmmm_switching_func && ./Run.nma_md_switching diffing nma.out.save with nma.out PASSED ============================================================== make[3]: Leaving directory `/opt/amber12/test' export TESTsander=/opt/amber12/bin/sander.MPI; make -k test.sander.DFTB make[3]: Entering directory `/opt/amber12/test' cd qmmm_DFTB/crambin_DFTB && ./Run.crambin DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md_hot_start DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_calc_mulliken DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_alpb DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_aq1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_aq2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_saltcon DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1_link_atoms DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1_qmewald2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms_aq1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms_aq2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_qmewald2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_telec DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut && ./Run.MG_QM_water_MM DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut && ./Run.MG_QM_water_MM_MD DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md_pme DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md_pme_qmewald DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.imaged DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.imaged_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center_bigqmcut_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut_lowmem && ./Run.MG_QM_water_MM_MD DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md.shake DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md.shake_qmshakeoff DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_min DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_lnk_dis_neg DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_lnk_method2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq1_disp DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_qmewald2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PA DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PR DFTB SLKO files not found - Skipping Test... cd qmmm2/MechEm_nma-spcfwbox && ./Run.MechEm_DFTB DFTB SLKO files not found - Skipping Test... make[3]: Leaving directory `/opt/amber12/test' export TESTsander=/opt/amber12/bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_ADF_PIMD && ./Run.h2o.hf_sto-3g.pimd ADF dftb program not installed - Skipping Test... export TESTsander=/opt/amber12/bin/sander.MPI; cd qmmm_EXTERN/pure_QM_MD_ADF_REMD && ./Run.h2o.hf_sto-3g.remd /bin/sh: ./Run.h2o.hf_sto-3g.remd: not found make[2]: *** [test.sander.EXTERN.MPI] Fehler 127 cd evb/malon_bond_umb_GAFF && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_bond_umb_GAFF_MORSIFY && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_bond_umb_GAFF_MORSIFY_XVDW && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_nmpimd_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_pimd_ld_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_pimd_nhc_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_EXP-XCH && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_EXP-XCH_pimd_ld_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_EXP-XCH_pimd_nhc_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_EXP-XCH_nmpimd_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_GAUSS-XCH && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_GAUSS-XCH_pimd_ld_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_GAUSS-XCH_pimd_nhc_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_GAFF_MORSIFY_XVDW_GAUSS-XCH_nmpimd_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_emap_GAFF_MORSIFY && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_emap_GAFF_MORSIFY_XVDW && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_bond_umb_dg_UFF_3DG && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr.out.save with mr.out PASSED ============================================================== diffing mp.out.save with mp.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_bond_umb_dg_UFF_3DG_nmpimd_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_bond_umb_dg_UFF_3DG_pimd_ld_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_bond_umb_dg_UFF_3DG_pimd_nhc_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_bond_umb_dg_UFF_3DG_pimd_nhc_full_TI-MASS && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les-.8.out.save with mr_les-.8.out PASSED ============================================================== diffing mp_les-.8.out.save with mp_les-.8.out PASSED ============================================================== diffing evbout-.8.save with evbout-.8 PASSED ============================================================== Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les-.4.out.save with mr_les-.4.out PASSED ============================================================== diffing mp_les-.4.out.save with mp_les-.4.out PASSED ============================================================== diffing evbout-.4.save with evbout-.4 PASSED ============================================================== cd evb/malon_dbond_umb_dg_UFF_3DG_pimd_nhc_full_TI-MASS && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les-.8.out.save with mr_les-.8.out PASSED ============================================================== diffing mp_les-.8.out.save with mp_les-.8.out PASSED ============================================================== diffing evbout-.8.save with evbout-.8 PASSED ============================================================== Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les-.4.out.save with mr_les-.4.out PASSED ============================================================== diffing mp_les-.4.out.save with mp_les-.4.out PASSED ============================================================== diffing evbout-.4.save with evbout-.4 PASSED ============================================================== cd evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_2D-PMF && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/malon_dbonds_umb_dg_UFF_3DG_qi_full_corrF && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing mr_les.out.save with mr_les.out PASSED ============================================================== diffing mp_les.out.save with mp_les.out PASSED ============================================================== diffing evbout.save with evbout possible FAILURE: check evbout.dif ============================================================== cd evb/poh_dbonds_umb_dg_UFF_3DG && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing po.out.save with po.out PASSED ============================================================== diffing poh.out.save with poh.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/poh_dbonds_umb_dg_UFF_9DG && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing po.out.save with po.out PASSED ============================================================== diffing poh.out.save with poh.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/poh_dbonds_umb_dg_UFF_9DG_pimd_ld_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing po_les.out.save with po_les.out PASSED ============================================================== diffing poh_les.out.save with poh_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/poh_dbonds_umb_dg_UFF_9DG_pimd_nhc_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing po_les.out.save with po_les.out PASSED ============================================================== diffing poh_les.out.save with poh_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/poh_dbonds_umb_dg_UFF_9DG_nmpimd_full && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing po_les.out.save with po_les.out PASSED ============================================================== diffing poh_les.out.save with poh_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== cd evb/poh_dbonds_umb_dg_UFF_9DG_nmpimd_full_TST-freqf && ./Run.evb Running multisander version of sander Amber11 Total processors = 2 Number of groups = 2 diffing po_les.out.save with po_les.out PASSED ============================================================== diffing poh_les.out.save with poh_les.out PASSED ============================================================== diffing evbout.save with evbout PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat diffing mdout.pure_wat.save with mdout.pure_wat PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat_nmr_temp_reg diffing mdout.pure_wat_nmr_temp.save with mdout.pure_wat_nmr_temp PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd 4096wat && ./Run.vrand diffing mdout.vrand.save with mdout.vrand PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd 4096wat_oct && ./Run.pure_wat_oct diffing mdout.pure_wat_oct.save with mdout.pure_wat_oct PASSED ============================================================== diffing mdcrd.pure_wat_oct.save with mdcrd.pure_wat_oct PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd alp && ./Run.alp diffing mdout.alp.save with mdout.alp PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd cytosine && ./Run.cytosine diffing cytosine.out.save with cytosine.out PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd dhfr && ./Run.dhfr diffing mdout.dhfr.save with mdout.dhfr PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.min diffing mdout.dhfr.min.save with mdout.dhfr.min PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.noshake diffing mdout.dhfr.noshake.save with mdout.dhfr.noshake PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd variable_14 && ./Run.variable_14_ntb1 diffing variable_14_ntb1.mdout.save with variable_14_ntb1.mdout PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd trx && ./Run.trx diffing mdout.trx.save with mdout.trx PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd trx && ./Run.trx.cpln.pmemd diffing mdout.trx.cpln.pmemd.save with mdout.trx.cpln.pmemd PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna diffing mdout.gbrna.save with mdout.gbrna PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.min diffing mdout.gbrna.min.save with mdout.gbrna.min PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.ln diffing mdout.gbrna.ln.save with mdout.gbrna.ln PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd circ_dna && ./Run.circdna diffing mdout.circdna.save with mdout.circdna PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gb2_trx && ./Run.trxox.nogbsa diffing mdout.trxox.nogbsa.save with mdout.trxox.nogbsa PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gb7_trx && ./Run.trxox_md diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gb8_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gb8_trx && ./Run.trxox_md && ./Run.trxox_md prmtop_an diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd alpb_trx && ./Run.trxox.nogbsa diffing mdout.trxox.nogbsa.save with mdout.trxox.nogbsa PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gb1_cox2 && ./Run.cox2 diffing cox2.out.save with cox2.out PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gbsa_xfin && ./Run.gbsa diffing mdout.gbsa.save with mdout.gbsa PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd tip4p && ./Run.tip4p diffing mdout.tip4p.save with mdout.tip4p PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd tip4p && ./Run.tip4p_nve diffing mdout.tip4p_nve.save with mdout.tip4p_nve PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd tip5p && ./Run.tip5p diffing mdout.tip5p.save with mdout.tip5p possible FAILURE: check mdout.tip5p.dif ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd tip5p && ./Run.tip5p_nve diffing mdout.tip5p_nve.save with mdout.tip5p_nve PASSED ============================================================== export TESTsander='../../../../bin/pmemd.MPI'; cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.min diffing mdout.dhfr_charmm.min.save with mdout.dhfr_charmm.min PASSED ============================================================== export TESTsander='../../../../bin/pmemd.MPI'; cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.md diffing mdout.dhfr_charmm.save with mdout.dhfr_charmm PASSED ============================================================== export TESTsander='../../../../bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.md diffing mdout.dhfr_charmm.save with mdout.dhfr_charmm PASSED ============================================================== export TESTsander='../../../../bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm_noshake.min diffing mdout.dhfr_charmm_noshake.min.save with mdout.dhfr_charmm_noshake.min PASSED ============================================================== export TESTsander='../../../../bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm_noshake.md diffing mdout.dhfr_charmm_noshake.md.save with mdout.dhfr_charmm_noshake.md PASSED ============================================================== export TESTsander='../../../../bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm.min diffing mdout.dhfr_charmm.min.save with mdout.dhfr_charmm.min PASSED ============================================================== export TESTsander='../../../../bin/pmemd.MPI'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm.md diffing mdout.dhfr_charmm.md.save with mdout.dhfr_charmm.md PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd amd && ./Run.dhfr.amd3 diffing mdout.dhfr.amd3.save with mdout.dhfr.amd3 PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd gact_ips && ./Run.ips diffing mdout.ips.save with mdout.ips PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd csurften && ./Run.csurften_z-dir diffing mdout.csurften_z-dir.save with mdout.csurften_z-dir PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd csurften && ./Run.csurften_z-dir_npt_3 diffing mdout.csurften_z-dir_npt_3.save with mdout.csurften_z-dir_npt_3 PASSED ============================================================== export TESTsander='../../bin/pmemd.MPI'; cd rem_gb_2rep && ./Run.rem REM with pmemd.MPI requires 4 or 8 processors! Only using 2 export TESTsander='../../bin/pmemd.MPI'; cd rem_gb_4rep && ./Run.rem This test case requires 8, 12, or 16 MPI threads! export TESTsander='../../bin/pmemd.MPI'; cd rem_wat && ./Run.rem REM with pmemd.MPI requires a multiple of 2 processors, but at least 4! Only using 2 Finished parallel test suite for Amber 12 at Do 12. Apr 16:00:31 CEST 2012. Some tests require 4 threads to run, while some will not run with more than 2. Please run further parallel tests with the appropriate number of processors. See /opt/amber12/test/README. make[2]: Das Target »test.parallel2« wurde wegen Fehlern nicht aktualisiert. make[2]: Leaving directory `/opt/amber12/test' 425 file comparisons passed 3 file comparisons failed 0 tests experienced an error Test log file saved as /opt/amber12/logs/test_amber_parallel/2012-04-12_15-44-32.log Test diffs file saved as /opt/amber12/logs/test_amber_parallel/2012-04-12_15-44-32.diff