make[2]: Entering directory `/home/21cy91r03/amber18/test' export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd nonper && ./Run.egb6 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.gbrna.save with mdout.gbrna PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.min Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.gbrna.min.save with mdout.gbrna.min PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.ln Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.gbrna.ln.save with mdout.gbrna.ln PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd circ_dna && ./Run.circdna Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.circdna.save with mdout.circdna PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb2_trx && ./Run.trxox.nogbsa Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.trxox.nogbsa.save with mdout.trxox.nogbsa PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb7_trx && ./Run.trxox_md Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb8_trx && ./Run.trxox Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gbneck2nu/1hji && ./Run.1hji_md Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.1hji_md.save with mdout.1hji_md PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd alpb_trx && ./Run.trxox.nogbsa Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.trxox.nogbsa.save with mdout.trxox.nogbsa PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gbsa_xfin && ./Run.gbsa1 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 PASSED ============================================================== 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.save with mdout PASSED ============================================================== diffing angle_gb_vs_t.save with angle_gb_vs_t PASSED ============================================================== cd gb/distance && ./Run.dist_gb Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.save with mdout PASSED ============================================================== diffing torsion_gb.dat.save with torsion_gb.dat PASSED ============================================================== cd gb/tautp && ./Run.nmropt_1tautp_gb Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.save with mdout PASSED ============================================================== cd gb/temp && ./Run.nmropt_1temp_gb Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr.midpoint.save with mdout.dhfr.midpoint PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd dhfr && ./Run.dhfr.noshake_midpoint Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.gbrna.sgld.save with mdout.gbrna.sgld PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgldfp Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.gbrna.sgldfp.save with mdout.gbrna.sgldfp PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgldg Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.gbrna.sgldg.save with mdout.gbrna.sgldg PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd gb_rna && ./Run.gbrna.sgmdg Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.gbrna.sgmdg.save with mdout.gbrna.sgmdg PASSED ============================================================== export TESTsander='/home/21cy91r03/amber18/bin/pmemd.MPI'; cd emap/ && ./Run.emap Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Unit 5 Error on OPEN: ./rem.in.001 Unit 5 Error on OPEN: ./rem.in.001 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 ./Run.rem: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: ./rem.in.001 Unit 5 Error on OPEN: ./rem.in.001 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 ./Run.rem: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: ./rem.in.001 Unit 5 Error on OPEN: ./rem.in.001 Abort(1) on node 2 (rank 2 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 Unit 5 Error on OPEN: ./rem.in.002 Unit 5 Error on OPEN: ./rem.in.002 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Unit 5 Error on OPEN: ./rem.in.003 Unit 5 Error on OPEN: ./rem.in.003 Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 ./Run.rem: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 Unit 5 Error on OPEN: mdin Abort(1) on node 2 (rank 2 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 Unit 5 Error on OPEN: mdin Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 ./Run.rem: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: remd.mdin1 Unit 5 Error on OPEN: remd.mdin1 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Unit 5 Error on OPEN: remd.mdin2 ./Run.multirem: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: ./rxsgld.in.002 Unit 5 Error on OPEN: ./rxsgld.in.002 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Unit 5 Error on OPEN: ./rxsgld.in.001 Unit 5 Error on OPEN: ./rxsgld.in.001 Abort(1) on node 2 (rank 2 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 ./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 Unit 5 Error on OPEN: phremd.pH3.mdin Unit 5 Error on OPEN: phremd.pH3.mdin Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Unit 5 Error on OPEN: phremd.pH3.5.mdin Unit 5 Error on OPEN: phremd.pH3.5.mdin Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 ./Run.pHremd: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: phremd.pH3.mdin Unit 5 Error on OPEN: phremd.pH3.mdin Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Unit 5 Error on OPEN: phremd.pH3.5.mdin Unit 5 Error on OPEN: phremd.pH3.5.mdin Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 ./Run.pHremdrst: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: 1AKI_mdin.3 Unit 5 Error on OPEN: 1AKI_mdin.3 Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 Unit 5 Error on OPEN: 1AKI_mdin.2 Unit 5 Error on OPEN: 1AKI_mdin.2 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 ./Run.pHremd: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: eremd.E0.90.mdin Unit 5 Error on OPEN: eremd.E0.90.mdin Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 Unit 5 Error on OPEN: eremd.E0.87.mdin Unit 5 Error on OPEN: eremd.E0.87.mdin Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 ./Run.Eremd: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: eremd.E0.87.mdin Unit 5 Error on OPEN: eremd.E0.87.mdin Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Unit 5 Error on OPEN: eremd.E0.90.mdin ./Run.Eremdrst: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: mdin.2 Unit 5 Error on OPEN: mdin.2 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 ./Run.Eremd: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: mdin.rep.003 Unit 5 Error on OPEN: mdin.rep.003 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Unit 5 Error on OPEN: mdin.rep.004 Unit 5 Error on OPEN: mdin.rep.004 ./Run.phtremd: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: mdin.rep.004 Unit 5 Error on OPEN: mdin.rep.004 Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 Unit 5 Error on OPEN: mdin.rep.002 ./Run.phtremd: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: mdin.rep.004 Unit 5 Error on OPEN: mdin.rep.004 Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 Unit 5 Error on OPEN: mdin.rep.003 Unit 5 Error on OPEN: mdin.rep.003 Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 ./Run.phtremdRst: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: ph7.0.in Unit 5 Error on OPEN: ph7.0.in Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 ./Run.phmdremd: Program error make[2]: [test.pmemd.REM] Error 1 (ignored) 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 Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 Unit 5 Error on OPEN: mdin Abort(1) on node 2 (rank 2 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 ./Run.neb_gb_partial_pmemd: Program error make[2]: [test.pmemd.neb] Error 1 (ignored) cd neb-testcases/neb_gb_full && ./Run.neb_gb_full_pmemd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Abort(1) on node 2 (rank 2 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Unit 5 Error on OPEN: mdin Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 ./Run.neb_gb_full_pmemd: Program error make[2]: [test.pmemd.neb] Error 1 (ignored) cd neb-testcases/neb_explicit && ./Run.neb_explicit_pmemd Running multipmemd version of pmemd Amber18 Total processors = 8 Number of groups = 4 Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Abort(1) on node 4 (rank 4 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 Unit 5 Error on OPEN: mdin Unit 5 Error on OPEN: mdin Abort(1) on node 6 (rank 6 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 Unit 5 Error on OPEN: mdin Abort(1) on node 2 (rank 2 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 ./Run.neb_explicit_pmemd: Program error make[2]: [test.pmemd.neb] Error 1 (ignored) 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 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing pmemd.gb.amd1.save with pmemd.gb.amd1 PASSED ============================================================== Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing pmemd.gb.amd2.save with pmemd.gb.amd2 PASSED ============================================================== Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL 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 Sat Nov 12 01:06:31 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' 151 file comparisons passed 0 file comparisons failed (0 ignored) 19 tests experienced an error Test log file saved as /home/21cy91r03/amber18/logs/test_amber_parallel/2022-11-12_01-00-19.log No test diffs to save!