make[2]: ディレクトリ `/home/owner/amber18/test' に入ります export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd nonper && ./Run.egb6 diffing mdout.egb6.save with mdout.egb6 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat diffing mdout.pure_wat.save with mdout.pure_wat PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat_fswitch diffing mdout.pure_wat_fswitch.save with mdout.pure_wat_fswitch PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat_efield diffing mdout.pure_wat_efield.save with mdout.pure_wat_efield PASSED ============================================================== export TESTsander='/home/owner/amber18/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='/home/owner/amber18/bin/pmemd.MPI'; cd 4096wat && ./Run.vrand diffing mdout.vrand.save with mdout.vrand PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd 4096wat && ./Run.frcdmp export TESTsander='/home/owner/amber18/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='/home/owner/amber18/bin/pmemd.MPI'; cd alp && ./Run.alp diffing mdout.alp.save with mdout.alp PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cytosine && ./Run.cytosine diffing cytosine.out.save with cytosine.out PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr diffing mdout.dhfr.save with mdout.dhfr PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.min diffing mdout.dhfr.min.save with mdout.dhfr.min PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.noshake diffing mdout.dhfr.noshake.save with mdout.dhfr.noshake PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd ff14ipq && ./Run.ff14ipq diffing mdout.ff14ipq.save with mdout.ff14ipq PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd variable_14 && ./Run.variable_14_ntb1 diffing variable_14_ntb1.mdout.save with variable_14_ntb1.mdout PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd trx && ./Run.trx diffing mdout.trx.save with mdout.trx PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd trx && ./Run.trx.cpln.pmemd diffing mdout.trx.cpln.pmemd.save with mdout.trx.cpln.pmemd PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna diffing mdout.gbrna.save with mdout.gbrna PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.min diffing mdout.gbrna.min.save with mdout.gbrna.min PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.ln diffing mdout.gbrna.ln.save with mdout.gbrna.ln PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd circ_dna && ./Run.circdna diffing mdout.circdna.save with mdout.circdna PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb2_trx && ./Run.trxox.nogbsa diffing mdout.trxox.nogbsa.save with mdout.trxox.nogbsa PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb7_trx && ./Run.trxox_md diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb8_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== export TESTsander='/home/owner/amber18/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='/home/owner/amber18/bin/pmemd.MPI'; cd gbneck2nu/1hji && ./Run.1hji_md diffing mdout.1hji_md.save with mdout.1hji_md PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd alpb_trx && ./Run.trxox.nogbsa diffing mdout.trxox.nogbsa.save with mdout.trxox.nogbsa PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gbsa_xfin && ./Run.gbsa1 diffing mdout.gbsa1.save with mdout.gbsa1 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd tip4p && ./Run.tip4p diffing mdout.tip4p.save with mdout.tip4p PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd tip4p && ./Run.tip4p_mcbar diffing mdout.mcbar.tip4p.save with mdout.mcbar.tip4p PASSED ============================================================== diffing mdout.mcbar_aniso.tip4p.save with mdout.mcbar_aniso.tip4p PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd tip4p && ./Run.tip4p_nve diffing mdout.tip4p_nve.save with mdout.tip4p_nve PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd tip5p && ./Run.tip5p diffing mdout.tip5p.save with mdout.tip5p PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd tip5p && ./Run.tip5p_nve diffing mdout.tip5p_nve.save with mdout.tip5p_nve PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd ff19SB && ./Run.pmemd diffing mdout.save.pmemd with mdout PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cnstph/explicit && ./Run.cnstph diffing mdout.pmemd.save with mdout PASSED ============================================================== diffing cpout.save with cpout PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd phmd/implicit && ./Run.phmd diffing mdout.save with mdout PASSED ============================================================== diffing phmdout.save with phmdout PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cnste/explicit && ./Run.cnste diffing mdout.pmemd.save with mdout PASSED ============================================================== diffing ceout.save with ceout PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cnstphe/explicit && ./Run.cnstphe diffing mdout.pmemd.save with mdout PASSED ============================================================== diffing cpout.pmemd.save with cpout PASSED ============================================================== diffing ceout.pmemd.save with ceout PASSED ============================================================== export TESTsander='/home/owner/amber18/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='/home/owner/amber18/bin/pmemd.MPI'; cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.md diffing mdout.dhfr_charmm.save with mdout.dhfr_charmm PASSED ============================================================== export TESTsander='/home/owner/amber18/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='/home/owner/amber18/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='/home/owner/amber18/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='/home/owner/amber18/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='/home/owner/amber18/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='/home/owner/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips diffing mdout.ips.save with mdout.ips PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd csurften && ./Run.csurften_z-dir diffing mdout.csurften_z-dir.save with mdout.csurften_z-dir PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd lj_12-6-4 && ./Run.12-6-4 diffing mdout.save with mdout PASSED ============================================================== export TESTsander='/home/owner/amber18/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='/home/owner/amber18/bin/pmemd.MPI'; cd nmropt && make pmemd_compat make[3]: ディレクトリ `/home/owner/amber18/test/nmropt' に入ります cd gb/angle && ./Run.nmropt_1angle_gb diffing mdout.save with mdout PASSED ============================================================== diffing angle_gb_vs_t.save with angle_gb_vs_t PASSED ============================================================== cd gb/distance && ./Run.dist_gb diffing mdout.save with mdout PASSED ============================================================== diffing dist_gb_vs_t.save with dist_gb_vs_t PASSED ============================================================== cd gb/distance_COM && ./Run.distCOM_gb diffing mdout.save with mdout PASSED ============================================================== diffing distCOM_gb_vs_t.save with distCOM_gb_vs_t PASSED ============================================================== cd gb/jar_distance && ./Run.jar_gb diffing mdout.save with mdout PASSED ============================================================== diffing dist_gb_vs_t.save with dist_gb_vs_t PASSED ============================================================== cd gb/jar_distance_COM && ./Run.jar_gb diffing mdout.save with mdout PASSED ============================================================== diffing distCOM_gb_vs_t.save with distCOM_gb_vs_t PASSED ============================================================== cd gb/jar_torsion && ./Run.jar_torsion diffing mdout.save with mdout PASSED ============================================================== diffing jartorsion_gb.dat.save with jartorsion_gb.dat PASSED ============================================================== cd gb/nmropt_1_torsion && ./Run.nmropt_1_torsion diffing mdout.save with mdout PASSED ============================================================== diffing torsion_gb.dat.save with torsion_gb.dat PASSED ============================================================== cd gb/tautp && ./Run.nmropt_1tautp_gb diffing mdout.save with mdout PASSED ============================================================== cd gb/temp && ./Run.nmropt_1temp_gb diffing mdout.save with mdout PASSED ============================================================== cd pme/angle && ./Run.nmropt_1angle_pbc diffing mdout.save with mdout PASSED ============================================================== diffing angle_pbc_vs_t.save with angle_pbc_vs_t PASSED ============================================================== cd pme/distance && ./Run.dist_pbc diffing mdout.save with mdout PASSED ============================================================== diffing dist_pbc_vs_t.save with dist_pbc_vs_t PASSED ============================================================== cd pme/distance_COM && ./Run.distCOM_pbc diffing mdout.save with mdout PASSED ============================================================== diffing distCOM_pbc_vs_t.save with distCOM_pbc_vs_t PASSED ============================================================== cd pme/jar_torsion && ./Run.jar_torsion diffing mdout.save with mdout PASSED ============================================================== diffing jartorsion_pbc.dat.save with jartorsion_pbc.dat PASSED ============================================================== cd pme/jar_distance && ./Run.jar_pbc diffing mdout.save with mdout PASSED ============================================================== diffing dist_pbc_vs_t.save with dist_pbc_vs_t PASSED ============================================================== cd pme/jar_distance_COM && ./Run.jar_pbc diffing mdout.save with mdout PASSED ============================================================== diffing distCOM_pbc_vs_t.save with distCOM_pbc_vs_t PASSED ============================================================== cd pme/nmropt_1_torsion && ./Run.nmropt_1_torsion diffing mdout.save with mdout PASSED ============================================================== diffing torsion_pbc.dat.save with torsion_pbc.dat PASSED ============================================================== cd pme/tautp && ./Run.nmropt_1tautp_pbc diffing mdout.save with mdout PASSED ============================================================== cd pme/temp && ./Run.nmropt_1temp_pbc diffing mdout.save with mdout PASSED ============================================================== make[3]: ディレクトリ `/home/owner/amber18/test/nmropt' から出ます export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd rdc && ./Run.nmr diffing gcg.nmr.o.save with gcg.nmr.o PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd netcdf && make -k test OPT=/home/owner/amber18/include/netcdf.mod make[3]: ディレクトリ `/home/owner/amber18/test/netcdf' に入ります 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 ene.dat.save with ene.dat PASSED ============================================================== Netcdf MD restart read test, ntx=5 diffing md1.rst7 with md2.rst7 PASSED ============================================================== diffing ene1 with ene2 PASSED ============================================================== diffing md.crd.save with md.crd PASSED ============================================================== Netcdf MD restart read test, ntx=1 diffing md1.rst7 with md2.rst7 PASSED ============================================================== diffing ene1 with ene2 PASSED ============================================================== diffing md.crd.save with md.crd PASSED ============================================================== make[3]: ディレクトリ `/home/owner/amber18/test/netcdf' から出ます export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat_midpoint diffing mdout.pure_wat_midpoint.save with mdout.pure_wat_midpoint PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr_midpoint diffing mdout.dhfr.midpoint.save with mdout.dhfr.midpoint PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.noshake_midpoint diffing mdout.dhfr.noshake.midpoint.save with mdout.dhfr.noshake.midpoint PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.0 diffing out.0.save with out.0 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.1 diffing out.1.save with out.1 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.lambda0 diffing pheMTI0.out.save with pheMTI0.out PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.lambda1 diffing pheMTI1.out.save with pheMTI1.out PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd pmemdTI/sodium && ./Run.sodium diffing md1.o.save with md1.o PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd pmemdTI/ti_ggcc && ./Run.test1 diffing out_icfe1_klambda_1_clambda_0.5.p1.save with out_icfe1_klambda_1_clambda_0.5.p1 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd pmemdTI/ti_ggcc && ./Run.test2 diffing out_icfe1_klambda_6_clambda_0.5.p1.save with out_icfe1_klambda_6_clambda_0.5.p1 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd pmemdTI/softcore && ./Run_sc Running the Softcore potential tests ============================================================== Minimization test diffing out.0.save with out.0 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== Protein-Ligand complex test diffing out.save with out PASSED ============================================================== diffing restrt.save with restrt PASSED ============================================================== ============================================================== Solvation free energy test diffing out.0.save with out.0 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing out2.0.save with out2.0 PASSED ============================================================== diffing restrt2.0.save with restrt2.0 PASSED ============================================================== ============================================================== Dynamic lambda test diffing out.0.save with out.0 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== ============================================================== Restrained complex test diffing out.0.save with out.0 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== ============================================================== Using softcore electrostatics diffing out.0.save with out.0 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== ============================================================== Soft core test suite complete ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgld diffing mdout.ips_sgld.save with mdout.ips_sgld PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgldfp diffing mdout.ips_sgldfp.save with mdout.ips_sgldfp PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgldg diffing mdout.ips_sgldg.save with mdout.ips_sgldg PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgmdg diffing mdout.ips_sgmdg.save with mdout.ips_sgmdg PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgld diffing mdout.gbrna.sgld.save with mdout.gbrna.sgld PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgldfp diffing mdout.gbrna.sgldfp.save with mdout.gbrna.sgldfp PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgldg diffing mdout.gbrna.sgldg.save with mdout.gbrna.sgldg PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgmdg diffing mdout.gbrna.sgmdg.save with mdout.gbrna.sgmdg PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd emap/ && ./Run.emap diffing mdout.emap.save with mdout.emap PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI' && cd rem_gb_2rep && ./Run.rem Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 2 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI' && cd rem_wat && ./Run.rem Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 2 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI' && cd rem_gb_4rep && ./Run.rem Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI' && cd h_rem && ./Run.rem Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI' && cd multid_remd && ./Run.multirem Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing rem.log.1.save with rem.log.1 PASSED ============================================================== diffing rem.log.2.save with rem.log.2 PASSED ============================================================== diffing ala4_ash.rep1.mdout.save with ala4_ash.rep1.mdout PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd rxsgld_4rep && ./Run.rxsgld Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing rxsgld.log.save with rxsgld.log PASSED ============================================================== diffing rxsgld.crd.000.save with rxsgld.crd.000 PASSED ============================================================== diffing rxsgld.out.000.save with rxsgld.out.000 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cnstph_remd/pHREM && ./Run.pHremd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing mdout.pH2.save with mdout.pH2 possible FAILURE: (ignored) check mdout.pH2.dif ============================================================== diffing cpout.pH2.5.save with cpout.pH2.5 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cnstph_remd/pHREMrst && ./Run.pHremdrst Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing mdout.pH2.save with mdout.pH2 possible FAILURE: (ignored) check mdout.pH2.dif ============================================================== diffing cpout.pH2.5.save with cpout.pH2.5 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cnstph_remd/Explicit_pHREM && ./Run.pHremd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing 1AKI.solv10.md1.mdout.0.pmemd.save with 1AKI.solv10.md1.mdout.0 PASSED ============================================================== diffing cpout.001.save with cpout.001 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cnste_remd/EREM && ./Run.Eremd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing mdout.E0.90.save with mdout.E0.90 possible FAILURE: (ignored) check mdout.E0.90.dif ============================================================== diffing ceout.E0.90.save with ceout.E0.90 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cnste_remd/EREMrst && ./Run.Eremdrst Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing mdout.E0.84.save with mdout.E0.84 possible FAILURE: (ignored) check mdout.E0.84.dif ============================================================== diffing ceout.E0.90.save with ceout.E0.90 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd cnste_remd/Explicit_EREM && ./Run.Eremd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing mdout.0.pmemd.save with mdout.0 PASSED ============================================================== diffing ceout.001.save with ceout.001 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd phtremd/implicit && ./Run.phtremd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing rem.log.1.pmemd.save with rem.log.1 PASSED ============================================================== diffing rem.log.2.save with rem.log.2 PASSED ============================================================== diffing mdout.rep.001.save with mdout.rep.001 possible FAILURE: check mdout.rep.001.dif ============================================================== diffing cpout.000.save with cpout.000 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd phtremd/explicit && ./Run.phtremd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing rem.log.1.pmemd.save with rem.log.1 PASSED ============================================================== diffing rem.log.2.pmemd.save with rem.log.2 PASSED ============================================================== diffing mdout.rep.001.pmemd.save with mdout.rep.001 PASSED ============================================================== diffing cpout.000.pmemd.save with cpout.000 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd phtremd/explicitRst && ./Run.phtremdRst Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing rem.log.1.pmemd.save with rem.log.1 PASSED ============================================================== diffing rem.log.2.pmemd.save with rem.log.2 PASSED ============================================================== diffing mdout.rep.001.pmemd.save with mdout.rep.001 PASSED ============================================================== diffing cpout.000.pmemd.save with cpout.000 PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd ephtremd/implicit && ./Run.ephtremd This test case requires 16 MPI threads! export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd ephtremd/explicit && ./Run.ephtremd This test case requires 16 MPI threads! export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd phmd_remd/implicit/ && ./Run.phmdremd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 2 diffing rep-1.mdout.save with rep-1.mdout possible FAILURE: check rep-1.mdout.dif ============================================================== diffing rep-1.lam.save with rep-1.lam possible FAILURE: check rep-1.lam.dif ============================================================== diffing rem.log.save with rem.log possible FAILURE: check rem.log.dif ============================================================== cd nfe && ./run-pmemd-parallel.sh >>>>>>> doing 'abmd_ANALYSIS' diffing save.pmemd/mdout with mdout PASSED ============================================================== diffing save.pmemd/monitor.txt with monitor.txt PASSED ============================================================== >>>>>>> doing 'abmd_FLOODING' diffing save.pmemd/mdout with mdout PASSED ============================================================== diffing save.pmemd/monitor.txt with monitor.txt PASSED ============================================================== diffing umbrella.save.ncdump with umbrella.ncdump PASSED ============================================================== diffing wt_umbrella.save.ncdump with wt_umbrella.ncdump PASSED ============================================================== >>>>>>> doing 'abmd_UMBRELLA' diffing save.pmemd/mdout with mdout PASSED ============================================================== diffing save.pmemd/monitor.txt with monitor.txt PASSED ============================================================== >>>>>>> doing 'smd' diffing save.pmemd/mdout with mdout PASSED ============================================================== diffing save.pmemd/smd.txt with smd.txt PASSED ============================================================== >>>>>>> doing 'smd2' This test requires six or fewer processors. Skipping. >>>>>>> doing 'pmd' diffing save.pmemd/mdout with mdout PASSED ============================================================== diffing save.pmemd/pmd.txt with pmd.txt PASSED ============================================================== >>>>>>> doing 'bbmd' ../common.sh: 60 行: [: 引数が多すぎます ../common.sh: 71 行: [: 引数が多すぎます This test case (/home/owner/amber18/test/nfe/bbmd) requires a least 4 + 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... >>>>>>> doing 'mwabmd' ../common.sh: 60 行: [: 引数が多すぎます ../common.sh: 71 行: [: 引数が多すぎます This test case (/home/owner/amber18/test/nfe/mwabmd) requires a least 4 + 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... >>>>>>> doing 'premd' ../common.sh: 60 行: [: 引数が多すぎます ../common.sh: 71 行: [: 引数が多すぎます This test case (/home/owner/amber18/test/nfe/premd) requires a least 4 + 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... >>>>>>> doing 'abremd' ../common.sh: 60 行: [: 引数が多すぎます ../common.sh: 71 行: [: 引数が多すぎます This test case (/home/owner/amber18/test/nfe/abremd) requires a least 4 + 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... cd neb-testcases/neb_gb_partial && ./Run.neb_gb_partial_pmemd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing neb_gb_partial_01.out.pmemd.save with neb_gb_partial_01.out PASSED ============================================================== diffing neb_gb_partial_02.out.pmemd.save with neb_gb_partial_02.out PASSED ============================================================== diffing neb_gb_partial_03.out.pmemd.save with neb_gb_partial_03.out PASSED ============================================================== diffing neb_gb_partial_04.out.pmemd.save with neb_gb_partial_04.out PASSED ============================================================== cd neb-testcases/neb_gb_full && ./Run.neb_gb_full_pmemd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing neb_gb_full_01.out.pmemd.save with neb_gb_full_01.out PASSED ============================================================== diffing neb_gb_full_02.out.pmemd.save with neb_gb_full_02.out PASSED ============================================================== diffing neb_gb_full_03.out.pmemd.save with neb_gb_full_03.out PASSED ============================================================== diffing neb_gb_full_04.out.pmemd.save with neb_gb_full_04.out PASSED ============================================================== cd neb-testcases/neb_explicit && ./Run.neb_explicit_pmemd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 diffing neb_explicit_01.out.pmemd.save with neb_explicit_01.out PASSED ============================================================== diffing neb_explicit_02.out.pmemd.save with neb_explicit_02.out PASSED ============================================================== diffing neb_explicit_03.out.pmemd.save with neb_explicit_03.out PASSED ============================================================== diffing neb_explicit_04.out.pmemd.save with neb_explicit_04.out PASSED ============================================================== export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd amd && make -k test OPT=pmemd make[3]: ディレクトリ `/home/owner/amber18/test/amd' に入ります Testing AMD with PME diffing pmemd.pme.amd1.save with pmemd.pme.amd1 PASSED ============================================================== diffing pmemd.pme.amd2.save with pmemd.pme.amd2 PASSED ============================================================== diffing pmemd.pme.amd3.save with pmemd.pme.amd3 PASSED ============================================================== Testing AMD with GB diffing pmemd.gb.amd1.save with pmemd.gb.amd1 PASSED ============================================================== diffing pmemd.gb.amd2.save with pmemd.gb.amd2 PASSED ============================================================== diffing pmemd.gb.amd3.save with pmemd.gb.amd3 PASSED ============================================================== make[3]: ディレクトリ `/home/owner/amber18/test/amd' から出ます export TESTsander='/home/owner/amber18/bin/pmemd.MPI'; cd scaledMD && make -k test OPT=pmemd make[3]: ディレクトリ `/home/owner/amber18/test/scaledMD' に入ります Testing scaledMD with PME diffing mdout.save with mdout PASSED ============================================================== make[3]: ディレクトリ `/home/owner/amber18/test/scaledMD' から出ます make[2]: ディレクトリ `/home/owner/amber18/test' から出ます make[2]: ディレクトリ `/home/owner/amber18/test' に入ります Skipping pmemd.gem.MPI tests make[2]: ディレクトリ `/home/owner/amber18/test' から出ます make[2]: ディレクトリ `/home/owner/amber18/test' に入ります Finished parallel test suite for Amber 18 at 2020年 3月 11日 水曜日 16:10:45 JST. Some tests require 4 threads to run, while some will not run with more than 2. Please run further parallel tests with the appropriate number of processors. See /home/owner/amber18/test/README. make[2]: ディレクトリ `/home/owner/amber18/test' から出ます 202 file comparisons passed 8 file comparisons failed (4 ignored) 0 tests experienced an error Test log file saved as /home/owner/amber18/logs/test_amber_parallel/2020-03-11_16-05-59.log Test diffs file saved as /home/owner/amber18/logs/test_amber_parallel/2020-03-11_16-05-59.diff