make[2]: Entering directory `/home/21cy91r03/amber18/test' export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd nonper && ./Run.egb6 diffing mdout.egb6.save with mdout.egb6 PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd 4096wat && ./Run.pure_wat diffing mdout.pure_wat.save with mdout.pure_wat PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd 4096wat && ./Run.vrand diffing mdout.vrand.save with mdout.vrand PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd 4096wat && ./Run.frcdmp export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd alp && ./Run.alp diffing mdout.alp.save with mdout.alp PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd cytosine && ./Run.cytosine diffing cytosine.out.save with cytosine.out PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr diffing mdout.dhfr.save with mdout.dhfr PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.min diffing mdout.dhfr.min.save with mdout.dhfr.min PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.noshake diffing mdout.dhfr.noshake.save with mdout.dhfr.noshake PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd ff14ipq && ./Run.ff14ipq diffing mdout.ff14ipq.save with mdout.ff14ipq PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd trx && ./Run.trx diffing mdout.trx.save with mdout.trx PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna diffing mdout.gbrna.save with mdout.gbrna PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.min diffing mdout.gbrna.min.save with mdout.gbrna.min PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.ln diffing mdout.gbrna.ln.save with mdout.gbrna.ln PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd circ_dna && ./Run.circdna diffing mdout.circdna.save with mdout.circdna PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb2_trx && ./Run.trxox.nogbsa diffing mdout.trxox.nogbsa.save with mdout.trxox.nogbsa PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb7_trx && ./Run.trxox_md diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb8_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd gbneck2nu/1hji && ./Run.1hji_md diffing mdout.1hji_md.save with mdout.1hji_md PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd alpb_trx && ./Run.trxox.nogbsa diffing mdout.trxox.nogbsa.save with mdout.trxox.nogbsa PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gbsa_xfin && ./Run.gbsa1 diffing mdout.gbsa1.save with mdout.gbsa1 PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd tip4p && ./Run.tip4p diffing mdout.tip4p.save with mdout.tip4p PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd tip4p && ./Run.tip4p_nve diffing mdout.tip4p_nve.save with mdout.tip4p_nve PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd tip5p && ./Run.tip5p diffing mdout.tip5p.save with mdout.tip5p PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd tip5p && ./Run.tip5p_nve diffing mdout.tip5p_nve.save with mdout.tip5p_nve PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd ff19SB && ./Run.pmemd diffing mdout.save.pmemd with mdout possible FAILURE: check mdout.dif ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd phmd/implicit && ./Run.phmd diffing mdout.save with mdout PASSED ============================================================== diffing phmdout.save with phmdout PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips diffing mdout.ips.save with mdout.ips PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd lj_12-6-4 && ./Run.12-6-4 diffing mdout.save with mdout PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd nmropt && make pmemd_compat make[3]: Entering directory `/home/21cy91r03/amber18/test/nmropt' 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]: Leaving directory `/home/21cy91r03/amber18/test/nmropt' export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd rdc && ./Run.nmr diffing gcg.nmr.o.save with gcg.nmr.o PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd netcdf && make -k test OPT=/home/21cy91r03/amber18/include/netcdf.mod make[3]: Entering directory `/home/21cy91r03/amber18/test/netcdf' 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]: Leaving directory `/home/21cy91r03/amber18/test/netcdf' export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr_midpoint diffing mdout.dhfr.midpoint.save with mdout.dhfr.midpoint PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.0 diffing out.0.save with out.0 PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.1 diffing out.1.save with out.1 PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.lambda0 diffing pheMTI0.out.save with pheMTI0.out PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd pmemdTI/pheMTI && ./Run.lambda1 diffing pheMTI1.out.save with pheMTI1.out PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd pmemdTI/sodium && ./Run.sodium diffing md1.o.save with md1.o PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgld diffing mdout.ips_sgld.save with mdout.ips_sgld PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgldfp diffing mdout.ips_sgldfp.save with mdout.ips_sgldfp PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgldg diffing mdout.ips_sgldg.save with mdout.ips_sgldg PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gact_ips && ./Run.ips_sgmdg diffing mdout.ips_sgmdg.save with mdout.ips_sgmdg PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgld diffing mdout.gbrna.sgld.save with mdout.gbrna.sgld PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgldfp diffing mdout.gbrna.sgldfp.save with mdout.gbrna.sgldfp PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgldg diffing mdout.gbrna.sgldg.save with mdout.gbrna.sgldg PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgmdg diffing mdout.gbrna.sgmdg.save with mdout.gbrna.sgmdg PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd emap/ && ./Run.emap diffing mdout.emap.save with mdout.emap PASSED ============================================================== export TESTsander='/home/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd rxsgld_4rep && ./Run.rxsgld Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 forrtl: error (76): Abort trap signal Image PC Routine Line Source libifcoremt.so.5 00002ABBB7B0241C for__signal_handl Unknown Unknown libpthread-2.17.s 00002ABBB7668630 Unknown Unknown Unknown libc-2.17.so 00002ABBB8874387 gsignal Unknown Unknown libc-2.17.so 00002ABBB8875A78 abort Unknown Unknown libc-2.17.so 00002ABBB88B6ED7 Unknown Unknown Unknown libc-2.17.so 00002ABBB88BD3E4 Unknown Unknown Unknown libc-2.17.so 00002ABBB88BF4DB Unknown Unknown Unknown libuct_ib.so.0.0. 00002ABC8C630E18 Unknown Unknown Unknown libuct_ib.so.0.0. 00002ABC8C630ED3 Unknown Unknown Unknown libucs.so.0.0.0 00002ABC8C0D7E96 ucs_class_call_cl Unknown Unknown libuct_ib.so.0.0. 00002ABC8C63CBA8 Unknown Unknown Unknown libucp.so.0.0.0 00002ABC8B9B04AC ucp_worker_iface_ Unknown Unknown libucp.so.0.0.0 00002ABC8B9B11E4 Unknown Unknown Unknown libucp.so.0.0.0 00002ABC8B9B38EE ucp_worker_destro Unknown Unknown libmlx-fi.so 00002ABC8B73E652 Unknown Unknown Unknown libmpi.so.12.0.0 00002ABBB653658D Unknown Unknown Unknown libmpi.so.12.0.0 00002ABBB6095239 Unknown Unknown Unknown libmpi.so.12.0.0 00002ABBB61B0C35 PMPI_Finalize Unknown Unknown libmpifort.so.12. 00002ABBB5C2115A pmpi_finalize__ Unknown Unknown pmemd.MPI 0000000000812C45 Unknown Unknown Unknown pmemd.MPI 0000000000537FC2 Unknown Unknown Unknown pmemd.MPI 0000000000406582 Unknown Unknown Unknown libc-2.17.so 00002ABBB8860555 __libc_start_main Unknown Unknown pmemd.MPI 0000000000406499 Unknown Unknown Unknown forrtl: error (76): Abort trap signal Image PC Routine Line Source libifcoremt.so.5 00002B75AA12B41C for__signal_handl Unknown Unknown libpthread-2.17.s 00002B75A9C91630 Unknown Unknown Unknown libc-2.17.so 00002B75AAE9D387 gsignal Unknown Unknown libc-2.17.so 00002B75AAE9EA78 abort Unknown Unknown libc-2.17.so 00002B75AAEDFED7 Unknown Unknown Unknown libc-2.17.so 00002B75AAEE8299 Unknown Unknown Unknown libucp.so.0.0.0 00002B767DFCADE2 ucp_ep_cleanup_la Unknown Unknown libucp.so.0.0.0 00002B767DFCAEAD ucp_ep_destroy_in Unknown Unknown libucp.so.0.0.0 00002B767DFD7C2C Unknown Unknown Unknown libucp.so.0.0.0 00002B767DFDC777 ucp_worker_destro Unknown Unknown libmlx-fi.so 00002B767DD67652 Unknown Unknown Unknown libmpi.so.12.0.0 00002B75A8B5F58D Unknown Unknown Unknown libmpi.so.12.0.0 00002B75A86BE239 Unknown Unknown Unknown libmpi.so.12.0.0 00002B75A87D9C35 PMPI_Finalize Unknown Unknown libmpifort.so.12. 00002B75A824A15A pmpi_finalize__ Unknown Unknown pmemd.MPI 0000000000812C45 Unknown Unknown Unknown pmemd.MPI 0000000000537FC2 Unknown Unknown Unknown pmemd.MPI 0000000000406582 Unknown Unknown Unknown libc-2.17.so 00002B75AAE89555 __libc_start_main Unknown Unknown pmemd.MPI 0000000000406499 Unknown Unknown Unknown forrtl: error (76): Abort trap signal Image PC Routine Line Source libifcoremt.so.5 00002B165004841C for__signal_handl Unknown Unknown libpthread-2.17.s 00002B164FBAE630 Unknown Unknown Unknown libc-2.17.so 00002B1650DBA387 gsignal Unknown Unknown libc-2.17.so 00002B1650DBBA78 abort Unknown Unknown libc-2.17.so 00002B1650DFCED7 Unknown Unknown Unknown libc-2.17.so 00002B1650E05299 Unknown Unknown Unknown libmlx5.so.1.23.4 00002B1722C5C18B Unknown Unknown Unknown libuct_ib.so.0.0. 00002B1724B724EB uct_ib_mlx5_devx_ Unknown Unknown libuct_ib.so.0.0. 00002B1724B77DA2 uct_rc_iface_qp_c Unknown Unknown libuct_ib.so.0.0. 00002B1724B77E51 uct_rc_iface_clea Unknown Unknown libuct_ib.so.0.0. 00002B1724B828C9 Unknown Unknown Unknown libucs.so.0.0.0 00002B172461DE96 ucs_class_call_cl Unknown Unknown libuct_ib.so.0.0. 00002B1724B82BA8 Unknown Unknown Unknown libucp.so.0.0.0 00002B1723EF64AC ucp_worker_iface_ Unknown Unknown libucp.so.0.0.0 00002B1723EF71E4 Unknown Unknown Unknown libucp.so.0.0.0 00002B1723EF98EE ucp_worker_destro Unknown Unknown libmlx-fi.so 00002B1723C84652 Unknown Unknown Unknown libmpi.so.12.0.0 00002B164EA7C58D Unknown Unknown Unknown libmpi.so.12.0.0 00002B164E5DB239 Unknown Unknown Unknown libmpi.so.12.0.0 00002B164E6F6C35 PMPI_Finalize Unknown Unknown libmpifort.so.12. 00002B164E16715A pmpi_finalize__ Unknown Unknown pmemd.MPI 0000000000812C45 Unknown Unknown Unknown pmemd.MPI 0000000000537D07 Unknown Unknown Unknown pmemd.MPI 0000000000406582 Unknown Unknown Unknown libc-2.17.so 00002B1650DA6555 __libc_start_main Unknown Unknown pmemd.MPI 0000000000406499 Unknown Unknown Unknown forrtl: error (76): Abort trap signal Image PC Routine Line Source libifcoremt.so.5 00002AD5EF1DA41C for__signal_handl Unknown Unknown libpthread-2.17.s 00002AD5EED40630 Unknown Unknown Unknown libc-2.17.so 00002AD5EFF4C387 gsignal Unknown Unknown libc-2.17.so 00002AD5EFF4DA78 abort Unknown Unknown libc-2.17.so 00002AD5EFF8EED7 Unknown Unknown Unknown libc-2.17.so 00002AD5EFF97299 Unknown Unknown Unknown libmlx5.so.1.23.4 00002AD6C1DEE18B Unknown Unknown Unknown libuct_ib.so.0.0. 00002AD6C3D044EB uct_ib_mlx5_devx_ Unknown Unknown libuct_ib.so.0.0. 00002AD6C3D09DA2 uct_rc_iface_qp_c Unknown Unknown libuct_ib.so.0.0. 00002AD6C3D09E51 uct_rc_iface_clea Unknown Unknown libuct_ib.so.0.0. 00002AD6C3D148C9 Unknown Unknown Unknown libucs.so.0.0.0 00002AD6C37AFE96 ucs_class_call_cl Unknown Unknown libuct_ib.so.0.0. 00002AD6C3D14BA8 Unknown Unknown Unknown libucp.so.0.0.0 00002AD6C30884AC ucp_worker_iface_ Unknown Unknown libucp.so.0.0.0 00002AD6C30891E4 Unknown Unknown Unknown libucp.so.0.0.0 00002AD6C308B8EE ucp_worker_destro Unknown Unknown libmlx-fi.so 00002AD6C2E16652 Unknown Unknown Unknown libmpi.so.12.0.0 00002AD5EDC0E58D Unknown Unknown Unknown libmpi.so.12.0.0 00002AD5ED76D239 Unknown Unknown Unknown libmpi.so.12.0.0 00002AD5ED888C35 PMPI_Finalize Unknown Unknown libmpifort.so.12. 00002AD5ED2F915A pmpi_finalize__ Unknown Unknown pmemd.MPI 0000000000812C45 Unknown Unknown Unknown pmemd.MPI 0000000000537D07 Unknown Unknown Unknown pmemd.MPI 0000000000406582 Unknown Unknown Unknown libc-2.17.so 00002AD5EFF38555 __libc_start_main Unknown Unknown pmemd.MPI 0000000000406499 Unknown Unknown Unknown forrtl: error (76): Abort trap signal Image PC Routine Line Source libifcoremt.so.5 00002AB0BD4C841C for__signal_handl Unknown Unknown libpthread-2.17.s 00002AB0BD02E630 Unknown Unknown Unknown libc-2.17.so 00002AB0BE23A387 gsignal Unknown Unknown libc-2.17.so 00002AB0BE23BA78 abort Unknown Unknown libc-2.17.so 00002AB0BE27CED7 Unknown Unknown Unknown libc-2.17.so 00002AB0BE285299 Unknown Unknown Unknown libmlx5.so.1.23.4 00002AB1900DC18B Unknown Unknown Unknown libuct_ib.so.0.0. 00002AB191FF24EB uct_ib_mlx5_devx_ Unknown Unknown libuct_ib.so.0.0. 00002AB191FF7DA2 uct_rc_iface_qp_c Unknown Unknown libuct_ib.so.0.0. 00002AB191FF7E51 uct_rc_iface_clea Unknown Unknown libuct_ib.so.0.0. 00002AB1920028C9 Unknown Unknown Unknown libucs.so.0.0.0 00002AB191A9DE96 ucs_class_call_cl Unknown Unknown libuct_ib.so.0.0. 00002AB192002BA8 Unknown Unknown Unknown libucp.so.0.0.0 00002AB1913764AC ucp_worker_iface_ Unknown Unknown libucp.so.0.0.0 00002AB1913771E4 Unknown Unknown Unknown libucp.so.0.0.0 00002AB1913798EE ucp_worker_destro Unknown Unknown libmlx-fi.so 00002AB191104652 Unknown Unknown Unknown libmpi.so.12.0.0 00002AB0BBEFC58D Unknown Unknown Unknown libmpi.so.12.0.0 00002AB0BBA5B239 Unknown Unknown Unknown libmpi.so.12.0.0 00002AB0BBB76C35 PMPI_Finalize Unknown Unknown libmpifort.so.12. 00002AB0BB5E715A pmpi_finalize__ Unknown Unknown pmemd.MPI 0000000000812C45 Unknown Unknown Unknown pmemd.MPI 0000000000537D07 Unknown Unknown Unknown pmemd.MPI 0000000000406582 Unknown Unknown Unknown libc-2.17.so 00002AB0BE226555 __libc_start_main Unknown Unknown pmemd.MPI 0000000000406499 Unknown Unknown Unknown =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 190641 RUNNING AT login02 = KILLED BY SIGNAL: 6 (Aborted) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 1 PID 190642 RUNNING AT login02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 2 PID 190643 RUNNING AT login02 = KILLED BY SIGNAL: 6 (Aborted) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 3 PID 190644 RUNNING AT login02 = KILLED BY SIGNAL: 6 (Aborted) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 4 PID 190645 RUNNING AT login02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 5 PID 190646 RUNNING AT login02 = KILLED BY SIGNAL: 6 (Aborted) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 6 PID 190647 RUNNING AT login02 = KILLED BY SIGNAL: 6 (Aborted) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 7 PID 190648 RUNNING AT login02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== ./Run.rxsgld: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) export TESTsander='/home/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd ephtremd/implicit && ./Run.ephtremd This test case requires 16 MPI threads! export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd ephtremd/explicit && ./Run.ephtremd This test case requires 16 MPI threads! export TESTsander='/home/21cy91r03/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 PASSED ============================================================== diffing rep-1.lam.save with rep-1.lam PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== 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: line 60: [: too many arguments ../common.sh: line 71: [: too many arguments This test case (/home/21cy91r03/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: line 60: [: too many arguments ../common.sh: line 71: [: too many arguments This test case (/home/21cy91r03/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: line 60: [: too many arguments ../common.sh: line 71: [: too many arguments This test case (/home/21cy91r03/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: line 60: [: too many arguments ../common.sh: line 71: [: too many arguments This test case (/home/21cy91r03/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/21cy91r03/amber18/bin/pmemd.MPI'; cd amd && make -k test OPT=pmemd make[3]: Entering directory `/home/21cy91r03/amber18/test/amd' 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]: Leaving directory `/home/21cy91r03/amber18/test/amd' export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd scaledMD && make -k test OPT=pmemd make[3]: Entering directory `/home/21cy91r03/amber18/test/scaledMD' Testing scaledMD with PME diffing mdout.save with mdout PASSED ============================================================== make[3]: Leaving directory `/home/21cy91r03/amber18/test/scaledMD' make[2]: Leaving directory `/home/21cy91r03/amber18/test' make[2]: Entering directory `/home/21cy91r03/amber18/test' Skipping pmemd.gem.MPI tests make[2]: Leaving directory `/home/21cy91r03/amber18/test' make[2]: Entering directory `/home/21cy91r03/amber18/test' Finished parallel test suite for Amber 18 at Tue Nov 15 12:47:20 IST 2022. 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/21cy91r03/amber18/test/README. make[2]: Leaving directory `/home/21cy91r03/amber18/test' 201 file comparisons passed 6 file comparisons failed (4 ignored) 1 tests experienced an error Test log file saved as /home/21cy91r03/amber18/logs/test_amber_parallel/2022-11-15_12-37-13.log Test diffs file saved as /home/21cy91r03/amber18/logs/test_amber_parallel/2022-11-15_12-37-13.diff