[ocs@mrb-39-118 test]$ make test.serial cd dmp && ./Run.dmp diffing mdout.dmp.save with mdout.dmp PASSED ============================================================== cd adenine && ./Run.adenine diffing mdout.adenine.save with mdout.adenine PASSED ============================================================== cd variable_14 && ./Run.variable_14_igb1 diffing variable_14_igb1.mdout.save with variable_14_igb1.mdout PASSED ============================================================== cd rdc && ./Run.nef diffing 1pqx.RST.save with 1pqx.RST PASSED ============================================================== cd cytosine && ./Run.cytosine diffing cytosine.out.save with cytosine.out PASSED ============================================================== cd nonper && ./Run.nonper diffing mdout.nonper.save with mdout.nonper PASSED ============================================================== cd nonper && ./Run.egb6 diffing mdout.egb6.save with mdout.egb6 PASSED ============================================================== cd nonper && ./Run.nonper.belly diffing mdout.belly.save with mdout.belly PASSED ============================================================== cd nonper && ./Run.nonper.belly.mask diffing mdout.belly.mask.save with mdout.belly.mask PASSED ============================================================== cd nonper && ./Run.nonper.min diffing mdout.min.save with mdout.min PASSED ============================================================== cd nonper && ./Run.cap diffing mdout.cap.save with mdout.cap PASSED ============================================================== cd nonper && ./Run.nonper.nocut diffing mdout.nocut.save with mdout.nocut PASSED ============================================================== cd tip4p && ./Run.tip4p diffing mdout.tip4p.save with mdout.tip4p PASSED ============================================================== cd tip4p && ./Run.tip4p_mcbar diffing mdout.mcbar.tip4p.sander.save with mdout.mcbar.tip4p.sander PASSED ============================================================== diffing mdout.mcbar_aniso.tip4p.sander.save with mdout.mcbar_aniso.tip4p.sander PASSED ============================================================== cd tip4p && ./Run.tip4p_nve diffing mdout.tip4p_nve.save with mdout.tip4p_nve PASSED ============================================================== cd tip5p && ./Run.tip5p diffing mdout.tip5p.save with mdout.tip5p PASSED ============================================================== cd tip5p && ./Run.tip5p_nve diffing mdout.tip5p_nve.save with mdout.tip5p_nve PASSED ============================================================== cd 4096wat && ./Run.pure_wat diffing mdout.pure_wat.save with mdout.pure_wat PASSED ============================================================== cd 4096wat && ./Run.pure_wat_fswitch diffing mdout.pure_wat_fswitch.save with mdout.pure_wat_fswitch PASSED ============================================================== cd 4096wat && ./Run.pure_wat_nmr_temp_reg diffing mdout.pure_wat_nmr_temp.save with mdout.pure_wat_nmr_temp PASSED ============================================================== cd 4096wat && ./Run.vrand diffing mdout.vrand.save with mdout.vrand PASSED ============================================================== cd 4096wat && ./Run.frcdmp diffing mdout.pure_wat2.save with mdout.pure_wat2 PASSED ============================================================== diffing mdfrc_cmp.save with mdfrc_cmp PASSED ============================================================== cd 4096wat_oct && ./Run.pure_wat_oct diffing mdout.pure_wat_oct.save with mdout.pure_wat_oct PASSED ============================================================== diffing mdcrd.pure_wat_oct.save with mdcrd.pure_wat_oct PASSED ============================================================== cd dhfr && ./Run.dhfr && ./Run.dhfr prmtop_an diffing mdout.dhfr.save with mdout.dhfr PASSED ============================================================== diffing mdout.dhfr.save with mdout.dhfr PASSED ============================================================== cd dhfr && ./Run.dhfr.noboxinfo diffing mdout.dhfr.noboxinfo.save with mdout.dhfr.noboxinfo PASSED ============================================================== cd dhfr && ./Run.dhfr.noshake diffing mdout.dhfr.noshake.save with mdout.dhfr.noshake PASSED ============================================================== cd dhfr && ./Run.dhfr.bussi diffing mdout.dhfr.bussi.save with mdout.dhfr.bussi PASSED ============================================================== cd dhfr && ./Run.dhfr.min diffing mdout.dhfr.min.save with mdout.dhfr.min PASSED ============================================================== cd dhfr && ./Run.dhfr.min_prcg diffing mdout.dhfr.min_prcg.save with mdout.dhfr.min_prcg PASSED ============================================================== cd dhfr && ./Run.dhfr.xmin diffing mdout.dhfr.xmin.save with mdout.dhfr.xmin PASSED ============================================================== cd ff14ipq && ./Run.ff14ipq diffing mdout.ff14ipq.save with mdout.ff14ipq PASSED ============================================================== cd variable_14 && ./Run.variable_14_ntb1 diffing variable_14_ntb1.mdout.save with variable_14_ntb1.mdout PASSED ============================================================== cd gact_ips && ./Run.ips diffing mdout.ips.save with mdout.ips PASSED ============================================================== cd gact_ips && ./Run.ipsnve diffing mdout.ipsnve.save with mdout.ipsnve PASSED ============================================================== cd gact_ips && ./Run.ips_dfft diffing mdout.ips_dfft.save with mdout.ips_dfft PASSED ============================================================== cd gact_ips && ./Run.ips_vacuum diffing mdout.ips_vacuum.save with mdout.ips_vacuum PASSED ============================================================== cd polarizable_water && ./Run.pol_wat diffing mdout.polwat.save with mdout.polwat PASSED ============================================================== cd ubiquitin && ./Run.ubiquitin diffing mdout.ubiquitin.save with mdout.ubiquitin PASSED ============================================================== diffing mden.save with mden PASSED ============================================================== diffing mdcrd.save with mdcrd PASSED ============================================================== diffing mdvel.save with mdvel PASSED ============================================================== cd dna_pol && ./Run.dna_pol diffing mdout.dna_pol.save with mdout.dna_pol PASSED ============================================================== cd trx && ./Run.trx diffing mdout.trx.save with mdout.trx PASSED ============================================================== cd trx && ./Run.trx.cpln diffing mdout.trx.cpln.save with mdout.trx.cpln PASSED ============================================================== cd rdc && ./Run.dip diffing gcg.dip.o.save with gcg.dip.o PASSED ============================================================== cd rdc && ./Run.csa diffing gcg.csa.o.save with gcg.csa.o PASSED ============================================================== cd rdc && ./Run.csa_min diffing gcg.csa_min.o.save with gcg.csa_min.o PASSED ============================================================== cd rdc && ./Run.nmr diffing gcg.nmr.o.save with gcg.nmr.o PASSED ============================================================== cd pcsa && ./Run.dip diffing stem.dip.o.save with stem.dip.o PASSED ============================================================== cd pcsa && ./Run.csa diffing stem.csa.o.save with stem.csa.o PASSED ============================================================== cd pcsa && ./Run.csa2 diffing stem.csa2.o.save with stem.csa2.o PASSED ============================================================== cd pcsa && ./Run.csa_min diffing stem.csa_min.o.save with stem.csa_min.o PASSED ============================================================== cd tgtmd/change_target && ./Run.tgtmd diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/change_target.rms && ./Run.tgtmd diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/change_target.ntr && ./Run.tgtmd diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/conserve_ene && ./Run.tgtmd diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/minimize && ./Run.tgtmin diffing tgtmin.out.save with tgtmin.out PASSED ============================================================== cd tgtmd/PME && ./Run.tgtPME diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd mtmdtest && ./Run.mtmdtest SANDER: Multiply-targeted MD, new to AMBER 11 Tested on an RNA duplex. diffing mtmdtest.out.save with mtmdtest.out PASSED ============================================================== diffing mtmdtest.mdcrd.save with mtmdtest.mdcrd PASSED ============================================================== cd trajene && ./Run.trajene diffing trajene.out.save with trajene.out PASSED ============================================================== diffing mdcrd.out.save with mdcrd.out PASSED ============================================================== diffing mdfrc.out.save with mdfrc.out PASSED ============================================================== cd trajene_box && ./Run.trajene diffing trajene.out.save with trajene.out PASSED ============================================================== diffing mdcrd.out.save with mdcrd.out PASSED ============================================================== cd trajene_netcdf && ./Run.trajene yes diffing trajene.out.save with trajene.out PASSED ============================================================== diffing mdcrd.out.nc.save with mdcrd.out.nc PASSED ============================================================== cd alp && ./Run.alp diffing mdout.alp.save with mdout.alp PASSED ============================================================== cd umbrella && ./Run.umbrella diffing mdout.umbrella.save with mdout.umbrella PASSED ============================================================== diffing chi_vs_t.save with chi_vs_t PASSED ============================================================== cd noesy && ./Run.noesy diffing noesy.out.save with noesy.out PASSED ============================================================== cd jar && ./Run.jarz diffing mdout.jar.save with mdout.jar PASSED ============================================================== diffing dist_vs_t.save with dist_vs_t PASSED ============================================================== cd plane_plane_restraint && ./Run.dinuc_plpt SANDER: Dinucleoside restrained with new plane-point angle restraint that was defined with new natural language restraint input. diffing mdout.dinucAU_plpt.save with mdout.dinucAU_plpt PASSED ============================================================== diffing dinuc_plpt_vs_t.save with dinuc_plpt_vs_t PASSED ============================================================== cd plane_plane_restraint && ./Run.dinuc_pln SANDER: Dinucleoside restrained with new plane-plane angle restraint that was defined with new natural language restraint input. diffing mdout.dinucAU_pln.save with mdout.dinucAU_pln PASSED ============================================================== diffing dinuc_pln_vs_t.save with dinuc_pln_vs_t PASSED ============================================================== cd iwrap2 && ./Run.iwrap2 diffing mdout.iw2.save with mdout.iw2 PASSED ============================================================== diffing mdcrd.iw2.save with mdcrd.iw2 PASSED ============================================================== diffing rstrt.iw2.save with rstrt.iw2 PASSED ============================================================== cd idecomp1 && ./run_idecomp1.sh diffing decomp.out.save with decomp.out PASSED ============================================================== cd idecomp4 && ./run_idecomp4.sh diffing decomp.out.save with decomp.out PASSED ============================================================== cd bintraj && ./Run.bintraj yes diffing nc_headers.save with nc_headers PASSED ============================================================== cd netcdf && make -k test OPT=yes make[1]: Entering directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/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[1]: Leaving directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/netcdf' cd velocity_write && ./Run.vel1 diffing vel1.vel.save with vel1.vel PASSED ============================================================== diffing vel1.crd.save with vel1.crd PASSED ============================================================== diffing vel1.frc.save with vel1.frc PASSED ============================================================== cd velocity_write && ./Run.vel2 diffing vel2.vel.save with vel2.vel PASSED ============================================================== diffing vel1.crd.save with vel2.crd PASSED ============================================================== diffing vel1.frc.save with vel2.frc PASSED ============================================================== cd csurften && ./Run.csurften_z-dir diffing mdout.csurften_z-dir.save with mdout.csurften_z-dir PASSED ============================================================== cd csurften && ./Run.csurften_z-dir_npt_3 diffing mdout.csurften_z-dir_npt_3.save with mdout.csurften_z-dir_npt_3 PASSED ============================================================== cd linear_interaction_energy && ./Run.lie diffing mdout.lie.save with mdout.lie PASSED ============================================================== cd nmropt && make all make[1]: Entering directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/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 gb/angle_torsion_com/ && ./Run.angdihCOM_gb diffing mdout.save with mdout PASSED ============================================================== diffing angtorCOM_gb.save with angtorCOM_gb 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 ============================================================== cd pme/angle_torsion_com/ && ./Run.angdihCOM diffing mdout.save with mdout PASSED ============================================================== diffing angtorCOM.save with angtorCOM PASSED ============================================================== cd gb/2xangle && ./Run.nmropt_1_2xangle_gb diffing mdout.save with mdout PASSED ============================================================== diffing 2xangle_gb_vs_t.save with 2xangle_gb_vs_t PASSED ============================================================== cd gb/jar_comtorsion && ./Run.jar_comtorsion diffing mdout.save with mdout PASSED ============================================================== diffing jartorsion_com_gb.dat.save with jartorsion_com_gb.dat PASSED ============================================================== cd gb/jar_lcod && ./Run.lcod_jar diffing mdout.save with mdout PASSED ============================================================== diffing lcod_vs_t.dat.save with lcod_vs_t.dat PASSED ============================================================== cd gb/jar_lcod_dist && ./Run.jar_lcod diffing mdout.save with mdout PASSED ============================================================== diffing lcod_vs_t.dat.save with lcod_vs_t.dat PASSED ============================================================== cd gb/lcod && ./Run.lcod diffing mdout.save with mdout PASSED ============================================================== diffing lcod_vs_t.dat.save with lcod_vs_t.dat PASSED ============================================================== cd gb/lcod_com && ./Run.lcod_com diffing mdout.save with mdout PASSED ============================================================== diffing lcod_vs_t.dat.save with lcod_vs_t.dat PASSED ============================================================== cd gb/nmropt_1_2xtorsion && ./Run.nmropt_1_2xtorsion diffing mdout.save with mdout PASSED ============================================================== diffing 2xtorsion_gb.dat.save with 2xtorsion_gb.dat PASSED ============================================================== cd pme/2xangle && ./Run.nmropt_1_2xangle_pbc diffing mdout.save with mdout PASSED ============================================================== diffing 2xangle_pbc_vs_t.save with 2xangle_pbc_vs_t PASSED ============================================================== cd pme/jar_comtorsion && ./Run.jar_comtorsion diffing mdout.save with mdout PASSED ============================================================== diffing jartorsion_com_pbc.dat.save with jartorsion_com_pbc.dat PASSED ============================================================== cd pme/jar_lcod && ./Run.jar_lcod diffing mdout.save with mdout PASSED ============================================================== diffing lcod_vs_t.dat.save with lcod_vs_t.dat PASSED ============================================================== cd pme/jar_lcod_dist && ./Run.lcod_dist diffing mdout.save with mdout PASSED ============================================================== diffing lcod_vs_t.dat.save with lcod_vs_t.dat PASSED ============================================================== cd pme/lcod && ./Run.lcod_pme diffing mdout.save with mdout PASSED ============================================================== diffing lcod_vs_t.dat.save with lcod_vs_t.dat PASSED ============================================================== cd pme/lcod_com && ./Run.lcod_com diffing mdout.save with mdout PASSED ============================================================== diffing lcod_vs_t.dat.save with lcod_vs_t.dat PASSED ============================================================== cd pme/nmropt_1_2xtorsion && ./Run.nmropt_1_2xtorsion diffing mdout.save with mdout PASSED ============================================================== diffing 2xtorsion_pbc.dat.save with 2xtorsion_pbc.dat PASSED ============================================================== make[1]: Leaving directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/nmropt' cd lj_12-6-4 && ./Run.12-6-4 diffing mdout.save with mdout PASSED ============================================================== cd baroscalingdir && ./Run.baroscalingdir_z-dir diffing mdout.baroscalingdir_z-dir.sander.save with mdout.baroscalingdir_z-dir PASSED ============================================================== cd ff19SB && ./Run.sander diffing mdout.save.sander with mdout PASSED ============================================================== cd gb_rna && ./Run.gbrna diffing mdout.gbrna.save with mdout.gbrna PASSED ============================================================== cd gb_rna && ./Run.gbrna.min diffing mdout.gbrna.min.save with mdout.gbrna.min PASSED ============================================================== cd gb_rna && ./Run.gbrna.ln diffing mdout.gbrna.ln.save with mdout.gbrna.ln PASSED ============================================================== cd gb_rna && ./Run.gbrna.ips diffing mdout.gbrna.ips.save with mdout.gbrna.ips PASSED ============================================================== cd gbsa_xfin && ./Run.gbsa1 diffing mdout.gbsa1.save with mdout.gbsa1 PASSED ============================================================== cd circ_dna && ./Run.circdna diffing mdout.circdna.save with mdout.circdna PASSED ============================================================== cd gb2_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd gb7_trx && ./Run.trxox && ./Run.trxox prmtop_an diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd gb7_trx && ./Run.trxox_md diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== cd gb8_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd gb8_trx && ./Run.trxox_md && ./Run.trxox_md prmtop_an diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== cd gbneck2nu/1hji && ./Run.1hji_md diffing mdout.1hji_md.save with mdout.1hji_md PASSED ============================================================== cd gbneck2nu/modified_nu/3p4a/ && ./Run.3p4a diffing mdout.3p4a.save with mdout.3p4a PASSED ============================================================== cd alpb_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd LES_noPME && ./Run.LESmd SANDER: LES MD gas phase diffing md.out.save with md.out PASSED ============================================================== cd LES_noPME && ./Run.LESmd.rdiel SANDER: LES MD gas phase rdiel diffing md.rdiel.out.save with md.rdiel.out PASSED ============================================================== cd LES && ./Run.PME_LES ADDLES and SANDER.LES test: addles: diffing output_addles.save with output_addles PASSED ============================================================== diffing LES.crd.save with LES.crd PASSED ============================================================== diffing LES.prmtop.save with LES.prmtop PASSED ============================================================== sander.LES: diffing md.LES.out.save with md.LES.out PASSED ============================================================== cd LES_CUT && ./Run.LES SANDER.LES test, no PME diffing md.LES.out.save with md.LES.out PASSED ============================================================== cd LES_TEMP && ./Run.2temp SANDER: LES T coupling diffing 2temp.out.save with 2temp.out PASSED ============================================================== cd LES_GB && ./Run.LES SANDER: LES+GB 1: GB/LES GB1 diffcoords diffing les.gb1.diffcrd.out.save with les.gb1.diffcrd.out PASSED ============================================================== 1: GB/LES GB1 samecoords diffing les.gb1.samecrd.out.save with les.gb1.samecrd.out PASSED ============================================================== 1: GB/LES GB5 samecoords diffing les.gb5.samecrd.out.save with les.gb5.samecrd.out PASSED ============================================================== 1: GB/LES GB7 samecoords diffing les.gb7.samecrd.out.save with les.gb7.samecrd.out PASSED ============================================================== 1: GB/LES GB7 diffcoords w/RDT diffing les.gb7.rdt.out.save with les.gb7.rdt.out PASSED ============================================================== cd PIMD/part_pimd_water && ./Run.pimd diffing addles.out.save with addles.out PASSED ============================================================== diffing pimd.out.save with pimd.out PASSED ============================================================== cd PIMD/part_nmpimd_water && ./Run.nmpimd diffing nmpimd.out.save with nmpimd.out PASSED ============================================================== cd PIMD/part_pimd_helium && ./Run.pimd diffing hef_pimd.out.save with hef_pimd.out PASSED ============================================================== cd PIMD/part_nmpimd_helium && ./Run.nmpimd diffing hef_pimd.out.save with hef_pimd.out PASSED ============================================================== cd PIMD/part_nmpimd_ntp && ./Run.nmpimd diffing ntp_nmpimd.out.save with ntp_nmpimd.out PASSED ============================================================== diffing NHC.dat.save with NHC.dat PASSED ============================================================== cd PIMD/part_pimd_spcfw && ./Run.pimd diffing spcfw_pimd.top.save with spcfw_pimd.top PASSED ============================================================== diffing spcfw_pimd.xyz.save with spcfw_pimd.xyz PASSED ============================================================== diffing spcfw_pimd.out.save with spcfw_pimd.out PASSED ============================================================== cd PIMD/part_rpmd_water && ./Run.rpmd diffing spcfw_rpmd.top.save with spcfw_rpmd.top PASSED ============================================================== diffing spcfw_rpmd.xyz.save with spcfw_rpmd.xyz PASSED ============================================================== diffing spcfw_rpmd.out.save with spcfw_rpmd.out PASSED ============================================================== cd ti_mass/pent_LES_PIMD && ./Run.pentadiene diffing addles.out.save with addles.out PASSED ============================================================== diffing pent-TI_les.top.save with pent-TI_les.top PASSED ============================================================== diffing pimd.out.save with pimd.out PASSED ============================================================== cd nfe && ./run-serial.sh >>>>>>> doing 'abmd_ANALYSIS' >>>>>>> doing 'abmd_FLOODING' >>>>>>> doing 'abmd_UMBRELLA' >>>>>>> doing 'smd' diffing save.sander/mdout with mdout PASSED ============================================================== diffing save.sander/smd.txt with smd.txt PASSED ============================================================== >>>>>>> doing 'pmd' diffing save.sander/mdout with mdout PASSED ============================================================== diffing save.sander/pmd.txt with pmd.txt PASSED ============================================================== >>>>>>> doing 'smd2' diffing save.sander/mdout with mdout PASSED ============================================================== diffing save.sander/work.txt with work.txt PASSED ============================================================== cd pgm_512wat && ./Run.nve diffing nve.out.save with nve.out PASSED ============================================================== cd sander_pbsa_dmp && ./Run.dmp.min diffing mdout.dmp.min.save with mdout.dmp.min PASSED ============================================================== cd sander_pbsa_ipb2 && ./Run.110D.min diffing mdout.110D.min.save with mdout.110D.min PASSED ============================================================== cd sander_pbsa_delphi && ./Run.1az6.min diffing mdout.1az6.min.save with mdout.1az6.min PASSED ============================================================== cd sander_pbsa_lpb && ./Run.lsolver.min bcoption=5 solvopt=1 diffing out.save/mdout.min_bc5_solv1.save with mdout.min_bc5_solv1 PASSED ============================================================== bcoption=5 solvopt=2 diffing out.save/mdout.min_bc5_solv2.save with mdout.min_bc5_solv2 PASSED ============================================================== bcoption=5 solvopt=3 diffing out.save/mdout.min_bc5_solv3.save with mdout.min_bc5_solv3 PASSED ============================================================== bcoption=5 solvopt=4 diffing out.save/mdout.min_bc5_solv4.save with mdout.min_bc5_solv4 PASSED ============================================================== bcoption=6 solvopt=1 diffing out.save/mdout.min_bc6_solv1.save with mdout.min_bc6_solv1 PASSED ============================================================== bcoption=6 solvopt=3 diffing out.save/mdout.min_bc6_solv3.save with mdout.min_bc6_solv3 PASSED ============================================================== bcoption=6 solvopt=4 diffing out.save/mdout.min_bc6_solv4.save with mdout.min_bc6_solv4 PASSED ============================================================== cd sander_pbsa_radi && ./Run.ion.min diffing ./out.save/Na.inp1.out.save with Na.inp1.out PASSED ============================================================== diffing ./out.save/Na.inp2.out.save with Na.inp2.out PASSED ============================================================== diffing ./out.save/nma.inp1.out.save with nma.inp1.out PASSED ============================================================== diffing ./out.save/nma.inp2.out.save with nma.inp2.out PASSED ============================================================== diffing ./out.save/da.inp1.out.save with da.inp1.out PASSED ============================================================== diffing ./out.save/da.inp2.out.save with da.inp2.out PASSED ============================================================== cd sander_pbsa_tsr && ./Run.tsrb.min diffing mdout.tsrb.min.save with mdout.tsrb.min PASSED ============================================================== cd sander_pbsa_frc && ./test dbf_0.argasp checking argasp force diffing force.save with force.dat PASSED ============================================================== dbf_0.dadt checking dadt force diffing force.save with force.dat PASSED ============================================================== dbf_0.dgdc checking dgdc force diffing force.save with force.dat PASSED ============================================================== dbf_0.lysasp checking lysasp force diffing force.save with force.dat PASSED ============================================================== dbf_0.polyALA checking polyALA force diffing force.save with force.dat PASSED ============================================================== dbf_0.polyAT checking polyAT force diffing force.save with force.dat PASSED ============================================================== dbf_1.argasp checking argasp force diffing force.save with force.dat PASSED ============================================================== dbf_1.dadt checking dadt force diffing force.save with force.dat PASSED ============================================================== dbf_1.dgdc checking dgdc force diffing force.save with force.dat PASSED ============================================================== dbf_1.lysasp checking lysasp force diffing force.save with force.dat PASSED ============================================================== dbf_1.polyALA checking polyALA force diffing force.save with force.dat PASSED ============================================================== dbf_1.polyAT checking polyAT force diffing force.save with force.dat PASSED ============================================================== dbf_2.argasp checking argasp force diffing force.save with force.dat PASSED ============================================================== dbf_2.dadt checking dadt force diffing force.save with force.dat PASSED ============================================================== dbf_2.dgdc checking dgdc force diffing force.save with force.dat PASSED ============================================================== dbf_2.lysasp checking lysasp force diffing force.save with force.dat PASSED ============================================================== dbf_2.polyALA checking polyALA force diffing force.save with force.dat PASSED ============================================================== dbf_2.polyAT checking polyAT force diffing force.save with force.dat PASSED ============================================================== dbf_4.420D checking 420D force diffing force.save with force.dat PASSED ============================================================== dbf_4.1F81 checking 1F81 force diffing force.save with force.dat PASSED ============================================================== cd sander_pbsa_decres && ./Run.pbsa_decres diffing mdout.pbsa_decres.save with mdout.pbsa_decres PASSED ============================================================== cd sander_pbsa_decpw && ./Run.pbsa_decpw diffing mdout.pbsa_decpw.save with mdout.pbsa_decpw PASSED ============================================================== cd sander_pbsa_ligand && ./Run diffing mdout.lig.min.save with mdout.lig.min PASSED ============================================================== cd sander_pbsa_imin5 && ./Run.min diffing minout.save with minout PASSED ============================================================== cd cnstph/implicit && ./Run.cnstph diffing mdout.save with mdout PASSED ============================================================== diffing cpout.save with cpout PASSED ============================================================== cd cnstph/explicit && ./Run.cnstph diffing mdout.save with mdout PASSED ============================================================== diffing cpout.save with cpout PASSED ============================================================== cd cnste/implicit && ./Run.cnste diffing mdout.save with mdout PASSED ============================================================== diffing ceout.save with ceout PASSED ============================================================== cd cnste/explicit && ./Run.cnste diffing mdout.save with mdout PASSED ============================================================== diffing ceout.save with ceout PASSED ============================================================== cd cnstphe/implicit && ./Run.cnstphe diffing mdout.save with mdout PASSED ============================================================== diffing cpout.save with cpout PASSED ============================================================== diffing ceout.save with ceout PASSED ============================================================== cd cnstphe/explicit && ./Run.cnstphe diffing mdout.save with mdout PASSED ============================================================== diffing cpout.save with cpout PASSED ============================================================== diffing ceout.save with ceout PASSED ============================================================== cd cnstphe_merged/implicit && ./Run.cnstphe diffing mdout.save with mdout PASSED ============================================================== diffing cpeout.save with cpeout PASSED ============================================================== cd cnstphe_merged/explicit && ./Run.cnstphe diffing mdout.save with mdout PASSED ============================================================== diffing cpeout.save with cpeout PASSED ============================================================== cd rism3d/ala && ./Run.ala perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.np0.out.save.totChg with ala.np0.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.np0.out.save.rel with ala.np0.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.mdiis0 perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.mdiis0.out.save.totChg with ala.mdiis0.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.mdiis0.out.save.rel with ala.mdiis0.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.mdiis1 perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.mdiis1.out.save.totChg with ala.mdiis1.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.mdiis1.out.save.rel with ala.mdiis1.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.dist diffing ala.dist.out.save with ala.dist.out PASSED ============================================================== diffing guv.O.5.dx.save with guv.O.5.dx PASSED ============================================================== diffing huv.H1.5.dx.save with huv.H1.5.dx PASSED ============================================================== diffing guv_dT.O.5.dx.save with guv_dT.O.5.dx PASSED ============================================================== diffing guv_dT.H1.5.dx.save with guv_dT.H1.5.dx PASSED ============================================================== diffing uuv.O.5.dx.save with uuv.O.5.dx PASSED ============================================================== diffing uuv.H1.5.dx.save with uuv.H1.5.dx PASSED ============================================================== diffing cuv_dT.O.5.dx.save with cuv_dT.O.5.dx PASSED ============================================================== diffing cuv_dT.H1.5.dx.save with cuv_dT.H1.5.dx PASSED ============================================================== diffing asympcr.5.dx.save with asympcr.5.dx PASSED ============================================================== diffing quv.5.dx.save with quv.5.dx PASSED ============================================================== diffing chgdist.5.dx.save with chgdist.5.dx PASSED ============================================================== diffing exchem.5.dx.save with exchem.5.dx PASSED ============================================================== diffing exchem.mol.5.dx.save with exchem.mol.5.dx PASSED ============================================================== diffing exchem.O.5.dx.save with exchem.O.5.dx PASSED ============================================================== diffing exchem.H1.5.dx.save with exchem.H1.5.dx PASSED ============================================================== diffing solvene.5.dx.save with solvene.5.dx PASSED ============================================================== diffing solvene.mol.5.dx.save with solvene.mol.5.dx PASSED ============================================================== diffing solvene.O.5.dx.save with solvene.O.5.dx PASSED ============================================================== diffing solvene.H1.5.dx.save with solvene.H1.5.dx PASSED ============================================================== diffing entropy.5.dx.save with entropy.5.dx PASSED ============================================================== diffing entropy.mol.5.dx.save with entropy.mol.5.dx PASSED ============================================================== diffing entropy.O.5.dx.save with entropy.O.5.dx PASSED ============================================================== diffing entropy.H1.5.dx.save with entropy.H1.5.dx PASSED ============================================================== diffing exchemGF.5.dx.save with exchemGF.5.dx PASSED ============================================================== diffing exchemGF.O.5.dx.save with exchemGF.O.5.dx PASSED ============================================================== diffing exchemGF.H1.5.dx.save with exchemGF.H1.5.dx PASSED ============================================================== diffing solveneGF.5.dx.save with solveneGF.5.dx PASSED ============================================================== diffing solveneGF.O.5.dx.save with solveneGF.O.5.dx PASSED ============================================================== diffing solveneGF.H1.5.dx.save with solveneGF.H1.5.dx PASSED ============================================================== diffing entropyGF.5.dx.save with entropyGF.5.dx PASSED ============================================================== diffing entropyGF.O.5.dx.save with entropyGF.O.5.dx PASSED ============================================================== diffing entropyGF.H1.5.dx.save with entropyGF.H1.5.dx PASSED ============================================================== diffing potUV.5.dx.save with potUV.5.dx PASSED ============================================================== diffing potUV.mol.5.dx.save with potUV.mol.5.dx PASSED ============================================================== diffing potUV.O.5.dx.save with potUV.O.5.dx PASSED ============================================================== diffing potUV.H1.5.dx.save with potUV.H1.5.dx PASSED ============================================================== cd rism3d/ala && ./Run.ala.dist.xyzv diffing quv.5.xyzv.trunc.save with quv.5.xyzv.trunc PASSED ============================================================== cd rism3d/ala && ./Run.ala.hnc perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.hnc.out.save.totChg with ala.hnc.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.hnc.out.save.rel with ala.hnc.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.list perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.list.out.save.totChg with ala.list.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.list.out.save.rel with ala.list.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.imin5 perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.imin5.out.save.totChg with ala.imin5.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.imin5.out.save.rel with ala.imin5.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.resize.fast perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.resize.fast.out.save.totChg with ala.resize.fast.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.resize.fast.out.save.rel with ala.resize.fast.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.tree.fast perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.tree.fast.out.save.totChg with ala.tree.fast.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.tree.fast.out.save.rel with ala.tree.fast.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.nacl.fast perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.nacl.fast.out.save.totChg with ala.nacl.fast.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.nacl.fast.out.save.rel with ala.nacl.fast.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.nacl.tree.fast perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.nacl.tree.fast.out.save.totChg with ala.nacl.tree.fast.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.nacl.tree.fast.out.save.rel with ala.nacl.tree.fast.out.rel PASSED ============================================================== cd rism3d/ala && ./Run.ala.min.fast perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.min.fast.out.save.totChg with ala.min.fast.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ala.min.fast.out.save.rel with ala.min.fast.out.rel PASSED ============================================================== cd rism3d/phosphate && ./Run.ph1 perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ph1.out.save.totChg with ph1.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ph1.out.save.rel with ph1.out.rel PASSED ============================================================== cd rism3d/phosphate && ./Run.ph1.pse3 perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ph1.pse3.out.save.totChg with ph1.pse3.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ph1.pse3.out.save.rel with ph1.pse3.out.rel PASSED ============================================================== cd rism3d/phosphate && ./Run.ph1-nacl perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ph1-nacl.out.save.totChg with ph1-nacl.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ph1-nacl.out.save.rel with ph1-nacl.out.rel PASSED ============================================================== cd rism3d/phosphate && ./Run.ph1-nacl.pse3 perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ph1-nacl.pse3.out.save.totChg with ph1-nacl.pse3.out.totChg PASSED ============================================================== perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). perl: warning: Setting locale failed. perl: warning: Please check that your locale settings: LANGUAGE = (unset), LC_ALL = (unset), LC_CTYPE = "UTF-8", LANG = "en_US.utf-8" are supported and installed on your system. perl: warning: Falling back to a fallback locale ("en_US.utf-8"). diffing ph1-nacl.pse3.out.save.rel with ph1-nacl.pse3.out.rel PASSED ============================================================== cd rism3d/1ahoa && ./Run.1ahoa.pme SANDER: 3D-RISM: PME potential - orthorhombic diffing erism.pme.out.save with erism.pme.out PASSED ============================================================== cd rism3d/4lzt && ./Run.4lzt.pme SANDER: 3D-RISM: PME potential - triclinic diffing erism.out.save with erism.out PASSED ============================================================== (cd crg_reloc/water && ./Run.water.min) diffing min.out.save with min.out PASSED ============================================================== (cd crg_reloc/water && ./Run.water.md) diffing md.out.save with md.out PASSED ============================================================== cd amd && make -k test make[1]: Entering directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/amd' Testing AMD with PME diffing mdout.pme.amd1.save with mdout.pme.amd1 PASSED ============================================================== diffing mdout.pme.amd2.save with mdout.pme.amd2 PASSED ============================================================== diffing mdout.pme.amd3.save with mdout.pme.amd3 PASSED ============================================================== Testing AMD with GB diffing mdout.gb.amd1.save with mdout.gb.amd1 PASSED ============================================================== diffing mdout.gb.amd2.save with mdout.gb.amd2 PASSED ============================================================== diffing mdout.gb.amd3.save with mdout.gb.amd3 PASSED ============================================================== make[1]: Leaving directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/amd' cd scaledMD && make -k test make[1]: Entering directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/scaledMD' Testing scaledMD with PME diffing mdout.save with mdout PASSED ============================================================== make[1]: Leaving directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/scaledMD' export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd gact_ips && ./Run.ips_sgld diffing mdout.ips_sgld.save with mdout.ips_sgld PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd gact_ips && ./Run.ips_sgldfp diffing mdout.ips_sgldfp.save with mdout.ips_sgldfp PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd gact_ips && ./Run.ips_sgldg diffing mdout.ips_sgldg.save with mdout.ips_sgldg PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd gact_ips && ./Run.ips_sgmdg diffing mdout.ips_sgmdg.save with mdout.ips_sgmdg PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd gb_rna && ./Run.gbrna.sgld diffing mdout.gbrna.sgld.save with mdout.gbrna.sgld PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd gb_rna && ./Run.gbrna.sgldfp diffing mdout.gbrna.sgldfp.save with mdout.gbrna.sgldfp PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd gb_rna && ./Run.gbrna.sgldg diffing mdout.gbrna.sgldg.save with mdout.gbrna.sgldg PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd gb_rna && ./Run.gbrna.sgmdg diffing mdout.gbrna.sgmdg.save with mdout.gbrna.sgmdg PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd emap/ && ./Run.emap diffing mdout.emap.save with mdout.emap PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; cd emap2/ && ./Run.emap2 diffing emap2.out.save with emap2.out PASSED ============================================================== diffing emap2.x.save with emap2.x PASSED ============================================================== export TESTsander=/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander; cd sander_OIN && ./Run.sander.OIN diffing mdout.sander.OIN.save with mdout.sander.OIN PASSED ============================================================== cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.min diffing mdout.dhfr_charmm.min.save with mdout.dhfr_charmm.min PASSED ============================================================== cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.md diffing mdout.dhfr_charmm.save with mdout.dhfr_charmm PASSED ============================================================== cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.min diffing mdout.dhfr_charmm.min.save with mdout.dhfr_charmm.min PASSED ============================================================== cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.md diffing mdout.dhfr_charmm.save with mdout.dhfr_charmm PASSED ============================================================== 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 ============================================================== 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 ============================================================== 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 ============================================================== 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=/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander; cd sinr && ./RUN.sander.SINR diffing mdout.sander.SINR.save with mdout.sander.SINR PASSED ============================================================== export TESTsander=/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander; cd sander_music/ptsurf-12h2o && ./Run.music-energy diffing mdout.save with mdout PASSED ============================================================== export TESTsander=/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander; cd sander_music/pt-water-gal17 && ./Run.md diffing mdout.save with mdout PASSED ============================================================== export TESTsander=/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander; cd sander_music/pt-water-vsgal17 && ./Run.md diffing mdout.save with mdout PASSED ============================================================== export TESTsander=/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander; cd sander_music/gal17-barostat && ./Run.md diffing mdout.save with mdout PASSED ============================================================== export TESTsander=/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander; cd sander_music/gal17-electrostatics && ./Run.shiCoushoCor diffing mdout.shiCoushoCor.save with mdout.shiCoushoCor PASSED ============================================================== export TESTsander=/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander; cd sander_music/gal17-electrostatics && ./Run.pme diffing mdout.pme.save with mdout.pme PASSED ============================================================== export TESTsander=/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander; cd sander_music/gal17-electrostatics && ./Run.shiftC diffing mdout.shiftC.save with mdout.shiftC PASSED ============================================================== cd middle-scheme/MD_Unconstr_Langevin_water && ./Run.LGV_LF AMBERHOME is /sharelab/labapps/AMBER/CentOS-8/Amber20 Testing MD with langevin dynamics diffing md_LGV.out.save with md_LGV.out PASSED ============================================================== cd middle-scheme/MD_Constr_Langevin_water && ./Run.LGV_LF AMBERHOME is /sharelab/labapps/AMBER/CentOS-8/Amber20 Testing MD with langevin dynamics diffing md_LGV.out.save with md_LGV.out PASSED ============================================================== cd middle-scheme/QMMM_Constr_ALA_Methol && ./Run.qmmm Testing MD with qmmm diffing qmmm.out.save with qmmm.out PASSED ============================================================== cd nmode && ./Run.ala-dipeptide NMODE: find normal modes diffing vibs.out.save with vibs.out PASSED ============================================================== NMODE: find Langevin modes diffing lvibs.out.save with lvibs.out PASSED ============================================================== diffing lmode.head.save with lmode.head PASSED ============================================================== cd nmode && ./Run.ala-dipeptide_rgroup NMODE: find normal modes, with a restraint weighting diffing vibsr.out.save with vibsr.out PASSED ============================================================== cd newton_raph && ./Run.newton_raph diffing nmd_min.out.save with nmd_min.out PASSED ============================================================== cd qmmm2/input_validation && ./Run.invalid_atom_ids diffing invalid_atom_ids.out.save with invalid_atom_ids.out PASSED ============================================================== cd qmmm2/input_validation && ./Run.non_unique_qm_atoms diffing non-unique.out.save with non-unique.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_diag_routine_0 diffing nma_md_diag_routine_0.out.save with nma_md_diag_routine_0.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_diag_routine_2 diffing nma_md_diag_routine_2.out.save with nma_md_diag_routine_2.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_diag_routine_3 diffing nma_md_diag_routine_3.out.save with nma_md_diag_routine_3.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_diag_routine_4 diffing nma_md_diag_routine_4.out.save with nma_md_diag_routine_4.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_diag_routine_5 diffing nma_md_diag_routine_5.out.save with nma_md_diag_routine_5.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_diag_routine_6 diffing nma_md_diag_routine_6.out.save with nma_md_diag_routine_6.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_diag_routine_7 diffing nma_md_diag_routine_7.out.save with nma_md_diag_routine_7.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_qmgb0 diffing nma_md_qmgb0.out.save with nma_md_qmgb0.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_qmgb1 diffing nma_md_qmgb1.out.save with nma_md_qmgb1.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_qmgb2 diffing nma_md_qmgb2.out.save with nma_md_qmgb2.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_qmgb2_saltcon diffing nma_md_qmgb2_saltcon.out.save with nma_md_qmgb2_saltcon.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.nma_md_qmgb3 diffing nma_md_qmgb3.out.save with nma_md_qmgb3.out PASSED ============================================================== cd qmmm2/pure_QM_MD && ./Run.C6H4FCL_md diffing C6H4FCL_md.out.save with C6H4FCL_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_shake && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_tight_p && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_tight_p && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PDDGPM3 && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PDDGPM3 && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PDDGPM3 && ./Run.C6H4FCL_md diffing C6H4FCL_md.out.save with C6H4FCL_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PDDGPM3_08 && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PDDGPM3_08 && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PDDGMNDO && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PDDGMNDO && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PDDGMNDO && ./Run.C6H4FCL_md diffing C6H4FCL_md.out.save with C6H4FCL_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_AM1 && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_AM1 && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_AM1 && ./Run.C6H4FCL_md diffing C6H4FCL_md.out.save with C6H4FCL_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_AM1_ADDMM && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_AM1_ADDMM && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_RM1 && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_RM1 && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_RM1 && ./Run.C6H4FCL_md diffing C6H4FCL_md.out.save with C6H4FCL_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_MNDO && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_MNDO && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_MNDO && ./Run.C6H4FCL_md diffing C6H4FCL_md.out.save with C6H4FCL_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PM6 && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_PM6 && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_NUMER_DERIV && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm2/pure_QM_MD_NUMER_DERIV && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm2/pure_QM_MD_NUMER_DERIV && ./Run.nma_md_qmgb0 diffing nma_md_qmgb0.out.save with nma_md_qmgb0.out PASSED ============================================================== cd qmmm2/pure_QM_MD_NUMER_DERIV && ./Run.nma_md_qmgb2 diffing nma_md_qmgb2.out.save with nma_md_qmgb2.out PASSED ============================================================== cd qmmm2/pure_QM_MD_NUMER_DERIV && ./Run.nma_md_qmgb2_saltcon diffing nma_md_qmgb2_saltcon.out.save with nma_md_qmgb2_saltcon.out PASSED ============================================================== cd qmmm2/1-2-ethanediol_PM3CARB1 && ./Run.PM3CARB1_md diffing ethanediol_md.out.save with ethanediol_md.out PASSED ============================================================== cd qmmm2/lysine_PM3 && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm2/lysine_PM3 && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm2/lysine_PM3 && ./Run.lysine_md_qmmm_int0 diffing lysine_md_qmmm_int0.out.save with lysine_md_qmmm_int0.out PASSED ============================================================== cd qmmm2/lysine_PM3 && ./Run.lysine_md_qmmm_int2 diffing lysine_md_qmmm_int2.out.save with lysine_md_qmmm_int2.out PASSED ============================================================== cd qmmm2/lysine_PM3 && ./Run.lysine_md_lnk_dis_neg diffing lysine_md_lnk_dis_neg.out.save with lysine_md_lnk_dis_neg.out PASSED ============================================================== cd qmmm2/lysine_PM3 && ./Run.lysine_md_lnk_method2 diffing lysine_md_lnk_method_2.out.save with lysine_md_lnk_method_2.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb0 && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb0 && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb2 && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb2 && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb2 && ./Run.lysine_md_igb2 diffing lysine_md_igb2.out.save with lysine_md_igb2.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb2 && ./Run.lysine_md_igb5 diffing lysine_md_igb5.out.save with lysine_md_igb5.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb2 && ./Run.lysine_md_igb7 diffing lysine_md_igb7.out.save with lysine_md_igb7.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb2 && ./Run.lysine_md_adjust_q1 diffing lysine_md_adjust_q1.out.save with lysine_md_adjust_q1.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb2 && ./Run.lysine_md_adjust_q2 diffing lysine_md_adjust_q2.out.save with lysine_md_adjust_q2.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb2 && ./Run.lysine_md_lnk_dis_neg diffing lysine_md_lnk_dis_neg.out.save with lysine_md_lnk_dis_neg.out PASSED ============================================================== cd qmmm2/lysine_PM3_qmgb2_alpb && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm2/lysine_PM3_calc_mulliken && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm2/lysine_PM3_calc_mulliken && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm2/lysine_PM3_calc_dipole && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm2/lysine_PM3_calc_dipole && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm2/lysine_PM3_calc_dipole && ./Run.lysine_qmmm diffing lysine_qmmm.out.save with lysine_qmmm.out PASSED ============================================================== cd qmmm2/lysine_AM1 && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm2/lysine_AM1 && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm2/lysine_MNDO && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm2/lysine_MNDO && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm2/lysine_PM6 && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm2/lysine_PM6 && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm2/meoh-nh3_PM6-DH+ && ./Run.meoh-nh3 diffing meoh-nh3_opt.out.save with meoh-nh3_opt.out PASSED ============================================================== cd qmmm2/meoh-nh3_PM6-DH+ && ./Run.meoh-nh3_md diffing meoh-nh3_md.out.save with meoh-nh3_md.out PASSED ============================================================== cd qmmm2/PM3-MMX && ./Run.water_dimer.x diffing water_dimer.out.save with water_dimer.out PASSED ============================================================== cd qmmm2/PM3-MMX && ./Run.ammonia_dimer.x diffing ammonia_dimer.out.save with ammonia_dimer.out PASSED ============================================================== cd qmmm2/PM3-MMX && ./Run.formic_acid_dimer.x diffing formic_acid_dimer.out.save with formic_acid_dimer.out PASSED ============================================================== cd qmmm2/PM3-MMX2 && ./Run.water_dimer.x diffing water_dimer.out.save with water_dimer.out PASSED ============================================================== cd qmmm2/PM3-MMX2 && ./Run.ammonia_dimer.x diffing ammonia_dimer.out.save with ammonia_dimer.out PASSED ============================================================== cd qmmm2/PM3-MMX2 && ./Run.formic_acid_dimer.x diffing formic_acid_dimer.out.save with formic_acid_dimer.out PASSED ============================================================== cd qmmm2/PM3-MMX2 && ./Run.methanethiol.x diffing methanethiol_water.out.save with methanethiol_water.out PASSED ============================================================== cd qmmm2/znme2/ && ./Run.min diffing znme2.znb.min.out.save with znme2.znb.min.out PASSED ============================================================== cd qmmm2/znme2/ && ./Run.md diffing znme2.znb.md.out.save with znme2.znb.md.out PASSED ============================================================== cd qmmm2/cysdip/ && ./Run.mndod.min diffing mndod.min.mdout.save with mndod.min.mdout PASSED ============================================================== diffing mndod.min.mdcrd.save with mndod.min.mdcrd PASSED ============================================================== cd qmmm2/cysdip/ && ./Run.mndod.md diffing mndod.md.mdout.save with mndod.md.mdout PASSED ============================================================== diffing mndod.md.mdcrd.save with mndod.md.mdcrd PASSED ============================================================== cd qmmm2/cysdip/ && ./Run.mndod-mm.min diffing mndod-mm.min.mdout.save with mndod-mm.min.mdout PASSED ============================================================== diffing mndod-mm.min.mdcrd.save with mndod-mm.min.mdcrd PASSED ============================================================== cd qmmm2/cysdip/ && ./Run.mndod-mm.md diffing mndod-mm.md.mdout.save with mndod-mm.md.mdout PASSED ============================================================== diffing mndod-mm.md.mdcrd.save with mndod-mm.md.mdcrd PASSED ============================================================== cd qmmm2/xcrd_build_test/ && ./Run.oct_nma_imaged diffing mdout.oct_nma_imaged.save with mdout.oct_nma_imaged PASSED ============================================================== cd qmmm2/xcrd_build_test/ && ./Run.oct_nma_noimage diffing mdout.oct_nma_noimage.save with mdout.oct_nma_noimage PASSED ============================================================== cd qmmm2/xcrd_build_test/ && ./Run.ortho_qmewald0 diffing mdout.ortho_qmewald0.save with mdout.ortho_qmewald0 PASSED ============================================================== cd qmmm2/xcrd_build_test/ && ./Run.truncoct_qmewald0 diffing mdout.truncoct_qmewald0.save with mdout.truncoct_qmewald0 PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin diffing crambin.out.save with crambin.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md diffing crambin_md.out.save with crambin_md.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_calc_mulliken diffing crambin_md_calc_mulliken.out.save with crambin_md_calc_mulliken.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2 diffing crambin_md_qmgb2.out.save with crambin_md_qmgb2.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_alpb diffing crambin_md_qmgb2_alpb.out.save with crambin_md_qmgb2_alpb.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_aq1 diffing crambin_md_qmgb2_aq1.out.save with crambin_md_qmgb2_aq1.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_aq2 diffing crambin_md_qmgb2_aq2.out.save with crambin_md_qmgb2_aq2.out PASSED ============================================================== cd qmmm2/crambin_2 && ./Run.crambin_md_qmgb2_saltcon diffing crambin_md_qmgb2_saltcon.out.save with crambin_md_qmgb2_saltcon.out PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_internal diffing mdout.1NLN_internal.save with mdout.1NLN_internal PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dspev diffing mdout.1NLN_dspev.save with mdout.1NLN_dspev PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dspevd diffing mdout.1NLN_dspevd.save with mdout.1NLN_dspevd PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dspevx diffing mdout.1NLN_dspevx.save with mdout.1NLN_dspevx PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyev diffing mdout.1NLN_dsyev.save with mdout.1NLN_dsyev PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyevd diffing mdout.1NLN_dsyevd.save with mdout.1NLN_dsyevd PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_dsyevr diffing mdout.1NLN_dsyevr.save with mdout.1NLN_dsyevr PASSED ============================================================== cd qmmm2/1NLN_test_diagonalizers && ./Run.1NLN_auto diffing mdout.1NLN_auto.save with mdout.1NLN_auto PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_min diffing mdout.1NLN_min.save with mdout.1NLN_min PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1 diffing mdout.1NLN_MD_ntb1.save with mdout.1NLN_MD_ntb1 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_aq1 diffing mdout.1NLN_MD_ntb1_aq1.save with mdout.1NLN_MD_ntb1_aq1 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_aq2 diffing mdout.1NLN_MD_ntb1_aq2.save with mdout.1NLN_MD_ntb1_aq2 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_mmcorr diffing mdout.1NLN_MD_ntb1_mmcorr.save with mdout.1NLN_MD_ntb1_mmcorr PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_qmewald2 diffing mdout.1NLN_MD_ntb1_qmewald2.save with mdout.1NLN_MD_ntb1_qmewald2 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb2 diffing mdout.1NLN_MD_ntb2.save with mdout.1NLN_MD_ntb2 PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_aq2_NUMER_DERIV diffing mdout.1NLN_MD_ntb1_aq2_NUMER_DERIV.save with mdout.1NLN_MD_ntb1_aq2_NUMER_DERIV PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_lnk_dis_neg diffing mdout.1NLN_MD_ntb1_lnk_dis_neg.save with mdout.1NLN_MD_ntb1_lnk_dis_neg PASSED ============================================================== cd qmmm2/1NLN_periodic_lnk_atoms && ./Run.1NLN_MD_ntb1_lnk_method2 diffing mdout.1NLN_MD_ntb1_lnk_method2.save with mdout.1NLN_MD_ntb1_lnk_method2 PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged diffing mdout.notimaged.save with mdout.notimaged PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md diffing mdout.notimaged_md.save with mdout.notimaged_md PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md_pme diffing mdout.notimaged_md_pme.save with mdout.notimaged_md_pme PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md_pme_qmewald diffing mdout.notimaged_md_pme_qmewald.save with mdout.notimaged_md_pme_qmewald PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.notimaged_md_pme_qmewald_lowmem diffing mdout.notimaged_md_pme_qmewald_lowmem.save with mdout.notimaged_md_pme_qmewald_lowmem PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.imaged diffing mdout.imaged.save with mdout.imaged PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.imaged_md diffing mdout.imaged_md.save with mdout.imaged_md PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.img_center diffing mdout.img_center.save with mdout.img_center PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.img_center_md diffing mdout.img_center_md.save with mdout.img_center_md PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_periodic && ./Run.img_center_bigqmcut_md diffing mdout.img_center_bigqmcut_md.save with mdout.img_center_bigqmcut_md PASSED ============================================================== cd qmmm2/crambin && ./Run.crambin diffing crambin.out.save with crambin.out PASSED ============================================================== cd qmmm2/crambin && ./Run.crambin_md_hot_start diffing crambin_md_hot_start.out.save with crambin_md_hot_start.out PASSED ============================================================== cd qmmm2/crambin && ./Run.crambin_md diffing crambin_md.out.save with crambin_md.out PASSED ============================================================== diffing mdcrd.save with mdcrd PASSED ============================================================== diffing mdvel.save with mdvel PASSED ============================================================== diffing restrt.save with restrt PASSED ============================================================== cd qmmm2/tip3p_cap && ./Run.tip3p_cap diffing tip3p_cap.out.save with tip3p_cap.out PASSED ============================================================== cd qmmm2/tip3p_cap && ./Run.tip3p_cap_md diffing tip3p_cap_md.out.save with tip3p_cap_md.out PASSED ============================================================== cd qmmm2/tip3p_cap && ./Run.tip3p_cap_md.shake diffing tip3p_cap_md_shake.out.save with tip3p_cap_md_shake.out PASSED ============================================================== cd qmmm2/tip3p_cap && ./Run.tip3p_cap_md.shake_qmshakeoff diffing tip3p_cap_md_shake_qmshake_off.out.save with tip3p_cap_md_shake_qmshake_off.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut && ./Run.MG_QM_water_MM diffing MG_QM_water_MM.out.save with MG_QM_water_MM.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut && ./Run.MG_QM_water_MM_MD diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut_lowmem && ./Run.MG_QM_water_MM_MD diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM && ./Run.MG_QM_water_MM diffing MG_QM_water_MM.out.save with MG_QM_water_MM.out PASSED ============================================================== cd qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM && ./Run.MG_QM_water_MM_MD diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out PASSED ============================================================== cd qmmm2/variable_solvent && ./Run.mg_periodic_vsolv_wat diffing mg_periodic_vsolv_wat.out.save with mg_periodic_vsolv_wat.out PASSED ============================================================== cd qmmm2/variable_solvent && ./Run.1NLN_MD_ntb1_vsolv diffing mdout.1NLN_MD_ntb1_vsolv.save with mdout.1NLN_MD_ntb1_vsolv PASSED ============================================================== cd qmmm2/PM3-MMX && ./Run.crambin_md_pm3mmx diffing crambin_md_pm3mmx.out.save with crambin_md_pm3mmx.out PASSED ============================================================== cd qmmm2/PM3-MMX2 && ./Run.crambin_md_pm3mmx2 diffing crambin_md_pm3mmx2.out.save with crambin_md_pm3mmx2.out PASSED ============================================================== cd qmmm2/crambin_PM6 && ./Run.crambin diffing crambin.out.save with crambin.out PASSED ============================================================== cd qmmm2/crambin_PM6 && ./Run.crambin_md diffing crambin_md.out.save with crambin_md.out PASSED ============================================================== diffing mdcrd.save with mdcrd PASSED ============================================================== diffing mdvel.save with mdvel PASSED ============================================================== diffing restrt.save with restrt PASSED ============================================================== cd qmmm2/PM3-MAIS && ./Run.zundel diffing zundel.mdout.save with zundel.mdout PASSED ============================================================== diffing zundel.mdcrd.save with zundel.mdcrd PASSED ============================================================== cd qmmm2/PM3-MAIS && ./Run.hcl_wat diffing hcl_wat.mdout.save with hcl_wat.mdout PASSED ============================================================== diffing hcl_wat.mdcrd.save with hcl_wat.mdcrd PASSED ============================================================== cd qmmm2/MechEm_nma-spcfwbox && ./Run.MechEm_PDDGPM3 diffing mdout.MechEm_PDDGPM3.save with mdout.MechEm_PDDGPM3 PASSED ============================================================== cd qmmm2/qmmm_switching_func && ./Run.nma_md_switching diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md_qmgb0 diffing nma_md_qmgb0.out.save with nma_md_qmgb0.out PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md_qmgb1 diffing nma_md_qmgb1.out.save with nma_md_qmgb1.out PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md_qmgb2 diffing nma_md_qmgb2.out.save with nma_md_qmgb2.out PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md_qmgb2_saltcon diffing nma_md_qmgb2_saltcon.out.save with nma_md_qmgb2_saltcon.out PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_disp diffing nma_disper.out.save with nma_disper.out PASSED ============================================================== diffing DISP.CHEK.save with DISP.CHEK PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_shake_DFTB && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_tight_p_DFTB && ./Run.nma diffing nma.out.save with nma.out PASSED ============================================================== cd qmmm_DFTB/pure_QM_MD_tight_p_DFTB && ./Run.nma_md diffing nma_md.out.save with nma_md.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB && ./Run.lysine_md_lnk_dis_neg diffing lysine_md_lnk_dis_neg.out.save with lysine_md_lnk_dis_neg.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB && ./Run.lysine_md_lnk_method2 diffing lysine_md_lnk_method2.out.save with lysine_md_lnk_method2.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB && ./Run.lysine_md_qmmm_int0 diffing lysine_md_qmmm_int0.out.save with lysine_md_qmmm_int0.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb0 && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb0 && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_igb2 diffing lysine_md_igb2.out.save with lysine_md_igb2.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_igb5 diffing lysine_md_igb5.out.save with lysine_md_igb5.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_igb7 diffing lysine_md_igb7.out.save with lysine_md_igb7.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_adjust_q1 diffing lysine_md_adjust_q1.out.save with lysine_md_adjust_q1.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_adjust_q2 diffing lysine_md_adjust_q2.out.save with lysine_md_adjust_q2.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_qmgb2_alpb && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_calc_mulliken && ./Run.lysine diffing lysine.out.save with lysine.out PASSED ============================================================== cd qmmm_DFTB/lysine_DFTB_calc_mulliken && ./Run.lysine_md diffing lysine_md.out.save with lysine_md.out PASSED ============================================================== cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PA diffing mdout_PA.save with mdout_PA PASSED ============================================================== cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PR diffing mdout_PR.save with mdout_PR PASSED ============================================================== cd qmmm_DFTB/3rd-order/water && ./Run.water diffing mdout.save with mdout PASSED ============================================================== cd qmmm_DFTB/3rd-order/water && ./Run.water_read_mdin diffing mdout.read_mdin.save with mdout.read_mdin PASSED ============================================================== cd qmmm_DFTB/3rd-order/water && ./Run.water_read_file diffing mdout.read_file.save with mdout.read_file PASSED ============================================================== cd qmmm_DFTB/dftb3/water && ./Run.h2o.go diffing h2o.go.out.save with h2o.go.out PASSED ============================================================== cd qmmm_DFTB/dftb3/water && ./Run.h2o.md diffing h2o.md.out.save with h2o.md.out PASSED ============================================================== cd qmmm_DFTB/crambin_DFTB && ./Run.crambin diffing crambin.out.save with crambin.out PASSED ============================================================== cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md_hot_start diffing crambin_md_hot_start.out.save with crambin_md_hot_start.out PASSED ============================================================== cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md diffing crambin_md.out.save with crambin_md.out PASSED ============================================================== diffing mdcrd.save with mdcrd PASSED ============================================================== diffing mdvel.save with mdvel PASSED ============================================================== diffing restrt.save with restrt PASSED ============================================================== cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin diffing crambin.out.save with crambin.out PASSED ============================================================== cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md diffing crambin_md.out.save with crambin_md.out PASSED ============================================================== cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_calc_mulliken diffing crambin_md_calc_mulliken.out.save with crambin_md_calc_mulliken.out PASSED ============================================================== cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2 diffing crambin_md_qmgb2.out.save with crambin_md_qmgb2.out PASSED ============================================================== cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_alpb diffing crambin_md_qmgb2_alpb.out.save with crambin_md_qmgb2_alpb.out PASSED ============================================================== cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_aq1 diffing crambin_md_qmgb2_aq1.out.save with crambin_md_qmgb2_aq1.out PASSED ============================================================== cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_aq2 diffing crambin_md_qmgb2_aq2.out.save with crambin_md_qmgb2_aq2.out PASSED ============================================================== cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_saltcon diffing crambin_md_qmgb2_saltcon.out.save with crambin_md_qmgb2_saltcon.out PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1 diffing mdout.aladip_ewald_ntb1.save with mdout.aladip_ewald_ntb1 PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1_link_atoms diffing mdout.aladip_ewald_ntb1_link_atoms.save with mdout.aladip_ewald_ntb1_link_atoms PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1_qmewald2 diffing mdout.aladip_ewald_ntb1_qmewald2.save with mdout.aladip_ewald_ntb1_qmewald2 PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb2 diffing mdout.aladip_ewald_ntb2.save with mdout.aladip_ewald_ntb2 PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb1 diffing mdout.aladip_pme_ntb1.save with mdout.aladip_pme_ntb1 PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2 diffing mdout.aladip_pme_ntb2.save with mdout.aladip_pme_ntb2 PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms diffing mdout.aladip_pme_ntb2_link_atoms.save with mdout.aladip_pme_ntb2_link_atoms PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms_aq1 diffing mdout.aladip_pme_ntb2_link_atoms_aq1.save with mdout.aladip_pme_ntb2_link_atoms_aq1 PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms_aq2 diffing mdout.aladip_pme_ntb2_link_atoms_aq2.save with mdout.aladip_pme_ntb2_link_atoms_aq2 PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_qmewald2 diffing mdout.aladip_pme_ntb2_qmewald2.save with mdout.aladip_pme_ntb2_qmewald2 PASSED ============================================================== cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_telec diffing mdout.aladip_pme_ntb2_telec.save with mdout.aladip_pme_ntb2_telec PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut && ./Run.MG_QM_water_MM diffing MG_QM_water_MM.out.save with MG_QM_water_MM.out PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut && ./Run.MG_QM_water_MM_MD diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged diffing mdout.notimaged.save with mdout.notimaged PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md diffing mdout.notimaged_md.save with mdout.notimaged_md PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md_pme diffing mdout.notimaged_md_pme.save with mdout.notimaged_md_pme PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md_pme_qmewald diffing mdout.notimaged_md_pme_qmewald.save with mdout.notimaged_md_pme_qmewald PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.imaged diffing mdout.imaged.save with mdout.imaged PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.imaged_md diffing mdout.imaged_md.save with mdout.imaged_md PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center diffing mdout.img_center.save with mdout.img_center PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center_md diffing mdout.img_center_md.save with mdout.img_center_md PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center_bigqmcut_md diffing mdout.img_center_bigqmcut_md.save with mdout.img_center_bigqmcut_md PASSED ============================================================== cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut_lowmem && ./Run.MG_QM_water_MM_MD diffing MG_QM_water_MM_MD.out.save with MG_QM_water_MM_MD.out PASSED ============================================================== cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap diffing tip3p_cap.out.save with tip3p_cap.out PASSED ============================================================== cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md diffing tip3p_cap_md.out.save with tip3p_cap_md.out PASSED ============================================================== cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md.shake diffing tip3p_cap_md_shake.out.save with tip3p_cap_md_shake.out PASSED ============================================================== cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md.shake_qmshakeoff diffing tip3p_cap_md_shake_qmshake_off.out.save with tip3p_cap_md_shake_qmshake_off.out PASSED ============================================================== cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_min diffing mdout.1NLN_min.save with mdout.1NLN_min PASSED ============================================================== cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1 diffing mdout.1NLN_MD_ntb1.save with mdout.1NLN_MD_ntb1 PASSED ============================================================== cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_lnk_dis_neg diffing mdout.1NLN_MD_ntb1_lnk_dis_neg.save with mdout.1NLN_MD_ntb1_lnk_dis_neg PASSED ============================================================== cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_lnk_method2 diffing mdout.1NLN_MD_ntb1_lnk_method2.save with mdout.1NLN_MD_ntb1_lnk_method2 PASSED ============================================================== cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq1 diffing mdout.1NLN_MD_ntb1_aq1.save with mdout.1NLN_MD_ntb1_aq1 PASSED ============================================================== cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq1_disp diffing mdout.1NLN_MD_ntb1_aq1_disp.save with mdout.1NLN_MD_ntb1_aq1_disp PASSED ============================================================== cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq2 diffing mdout.1NLN_MD_ntb1_aq2.save with mdout.1NLN_MD_ntb1_aq2 PASSED ============================================================== cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_qmewald2 diffing mdout.1NLN_MD_ntb1_qmewald2.save with mdout.1NLN_MD_ntb1_qmewald2 PASSED ============================================================== cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb2 diffing mdout.1NLN_MD_ntb2.save with mdout.1NLN_MD_ntb2 PASSED ============================================================== cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PA diffing mdout_PA.save with mdout_PA PASSED ============================================================== cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PR diffing mdout_PR.save with mdout_PR PASSED ============================================================== cd qmmm2/MechEm_nma-spcfwbox && ./Run.MechEm_DFTB diffing mdout.MechEm_DFTB.save with mdout.MechEm_DFTB PASSED ============================================================== cd qmmm_DFTB/dftb3/nma-h2o-box && ./Run.nma-spcfw-15.md diffing nma-spcfw-15.md.out.save with nma-spcfw-15.md.out PASSED ============================================================== cd qmmm_EXTERN/pure_QM_MD_ADF && ./Run.h2o.dftb ADF not installed - Skipping Test... Check your ADF installation and make sure that the ADF dftb executable is called dftb.exe cd qmmm_EXTERN/pure_QM_MD_ADF && ./Run.h2o.dftb_md ADF not installed - Skipping Test... Check your ADF installation and make sure that the ADF dftb executable is called dftb.exe cd qmmm_EXTERN/pure_QM_MD_ADF && ./Run.h2o.lda-sz ADF not installed - Skipping Test... Check your ADF installation and make sure that the ADF executable is called adf.exe cd qmmm_EXTERN/pure_QM_MD_ADF && ./Run.h2o.lda-sz_md ADF not installed - Skipping Test... Check your ADF installation and make sure that the ADF executable is called adf.exe cd qmmm_EXTERN/pure_QM_MD_ADF && ./Run.h2o.template.lda-sz ADF not installed - Skipping Test... Check your ADF installation and make sure that the ADF executable is called adf.exe cd qmmm_EXTERN/pure_QM_MD_GAMESS && ./Run.h2o.bp86_6-31g GAMESS not installed - Skipping Test... Check your GAMESS installation and make sure that the GAMESS executable is called rungms cd qmmm_EXTERN/pure_QM_MD_GAMESS && ./Run.h2o.bp86_6-31g_md GAMESS not installed - Skipping Test... Check your GAMESS installation and make sure that the GAMESS executable is called rungms cd qmmm_EXTERN/pure_QM_MD_GAMESS && ./Run.h2o.template.bp86_6-31g GAMESS not installed - Skipping Test... Check your GAMESS installation and make sure that the GAMESS executable is called rungms cd qmmm_EXTERN/pure_QM_MD_TeraChem && ./Run.h2o.blyp_6-31g TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem cd qmmm_EXTERN/pure_QM_MD_TeraChem && ./Run.h2o.blyp_6-31g_md TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem cd qmmm_EXTERN/pure_QM_MD_TeraChem && ./Run.h2o.template.blyp_6-31g TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem cd qmmm_EXTERN/pure_QM_MD_GAUSSIAN && ./Run.h2o.blyp_sto-3g GAUSSIAN not installed - Skipping Test... Check your GAUSSIAN installation and make sure that the GAUSSIAN executable is called g16 or g09 or g03. cd qmmm_EXTERN/pure_QM_MD_GAUSSIAN && ./Run.h2o.blyp_sto-3g_md GAUSSIAN not installed - Skipping Test... Check your GAUSSIAN installation and make sure that the GAUSSIAN executable is called g16 or g09 or g03. cd qmmm_EXTERN/pure_QM_MD_GAUSSIAN && ./Run.h2o.template.blyp_sto-3g GAUSSIAN not installed - Skipping Test... Check your GAUSSIAN installation and make sure that the GAUSSIAN executable is called g16 or g09 or g03. cd qmmm_EXTERN/pure_QM_MD_Quick && ./Run.h2o.blyp_6-31g Quick not installed - Skipping Test... cd qmmm_EXTERN/pure_QM_MD_Quick && ./Run.h2o.blyp_6-31g_md Quick not installed - Skipping Test... cd qmmm_EXTERN/pure_QM_MD_Quick && ./Run.h2o.hf_sto-3g Quick not installed - Skipping Test... cd qmmm_EXTERN/pure_QM_MD_Quick && ./Run.h2o.template.blyp_6-31g Quick not installed - Skipping Test... cd qmmm_EXTERN/pure_QM_MD_Orca && ./Run.h2o.blyp_6-31g Orca not installed - Skipping Test... Check your Orca installation and make sure that the Orca executable is called orca cd qmmm_EXTERN/pure_QM_MD_Orca && ./Run.h2o.blyp_6-31g_md Orca not installed - Skipping Test... Check your Orca installation and make sure that the Orca executable is called orca cd qmmm_EXTERN/pure_QM_MD_Orca && ./Run.h2o.template.blyp_6-31g Orca not installed - Skipping Test... Check your Orca installation and make sure that the Orca executable is called orca cd qmmm_EXTERN/pure_QM_MD_NWChem && ./Run.h2o.blyp_sto-3g NWChem not installed - Skipping Test... Check your NWChem installation and make sure that the NWChem executable is called nwchem cd qmmm_EXTERN/pure_QM_MD_NWChem && ./Run.h2o.blyp_sto-3g_md NWChem not installed - Skipping Test... Check your NWChem installation and make sure that the NWChem executable is called nwchem cd qmmm_EXTERN/pure_QM_MD_Q-Chem && ./Run.h2o.hf_sto-3g Q-Chem not installed - Skipping Test... Check your Q-Chem installation and make sure that the Q-Chem executable is called qchem cd qmmm_EXTERN/pure_QM_MD_Q-Chem && ./Run.h2o.template.blyp_sto-3g Q-Chem not installed - Skipping Test... Check your Q-Chem installation and make sure that the Q-Chem executable is called qchem cd qmmm_EXTERN/pure_QM_MD_Q-Chem && ./Run.h2o.blyp_6-31g_md Q-Chem not installed - Skipping Test... Check your Q-Chem installation and make sure that the Q-Chem executable is called qchem cd qmmm_EXTERN/pure_QM_MD_MRCC && ./Run.h2o.hf_sto-3g MRCC not installed - Skipping Test... cd qmmm_EXTERN/pure_QM_MD_MRCC && ./Run.h2o.template.blyp_sto-3g MRCC not installed - Skipping Test... cd qmmm_EXTERN/pure_QM_MD_MRCC && ./Run.h2o.blyp_6-31g_md MRCC not installed - Skipping Test... cd qmmm_EXTERN/QMMM_MD_ADF && ./Run.aladip.blyp_dz.MechEm ADF not installed - Skipping Test... Check your ADF installation and make sure that the ADF executable is called adf.exe cd qmmm_EXTERN/QMMM_MD_ADF && ./Run.nma-spcfw-15.blyp_dz.MechEm ADF not installed - Skipping Test... Check your ADF installation and make sure that the ADF executable is called adf.exe cd qmmm_EXTERN/QMMM_MD_Orca && ./Run.aladip.hf_sto-3g Orca not installed - Skipping Test... Check your Orca installation and make sure that the Orca executable is called orca cd qmmm_EXTERN/QMMM_MD_Orca && ./Run.aladip.hf_sto-3g.MechEm Orca not installed - Skipping Test... Check your Orca installation and make sure that the Orca executable is called orca cd qmmm_EXTERN/QMMM_MD_Orca && ./Run.nma-spcfw-15.hf_sto-3g Orca not installed - Skipping Test... Check your Orca installation and make sure that the Orca executable is called orca cd qmmm_EXTERN/QMMM_MD_Orca && ./Run.nma-spcfw-15.hf_sto-3g.MechEm Orca not installed - Skipping Test... Check your Orca installation and make sure that the Orca executable is called orca cd qmmm_EXTERN/QMMM_MD_TeraChem && ./Run.aladip.hf_sto-3g TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem cd qmmm_EXTERN/QMMM_MD_TeraChem && ./Run.aladip.hf_sto-3g.MechEm TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem cd qmmm_EXTERN/QMMM_MD_TeraChem && ./Run.nma-spcfw-15.hf_sto-3g TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem cd qmmm_EXTERN/QMMM_MD_TeraChem && ./Run.nma-spcfw-15.hf_sto-3g.MechEm TeraChem not installed - Skipping Test... Check your TeraChem installation and make sure that the TeraChem executable is called terachem cd qmmm_EXTERN/QMMM_MD_GAUSSIAN && ./Run.aladip.hf_sto-3g GAUSSIAN not installed - Skipping Test... Check your GAUSSIAN installation and make sure that the GAUSSIAN executable is called g16 or g09 or g03. cd qmmm_EXTERN/QMMM_MD_GAUSSIAN && ./Run.nma-spcfw-15.hf_sto-3g GAUSSIAN not installed - Skipping Test... Check your GAUSSIAN installation and make sure that the GAUSSIAN executable is called g16 or g09 or g03. cd qmmm_EXTERN/QMMM_MD_Quick && ./Run.aladip.hf_sto-3g Quick not installed - Skipping Test... cd qmmm_EXTERN/QMMM_MD_Quick && ./Run.aladip.hf_sto-3g.MechEm Quick not installed - Skipping Test... cd qmmm_EXTERN/QMMM_MD_Quick && ./Run.nma-spcfw-15.hf_sto-3g Quick not installed - Skipping Test... cd qmmm_EXTERN/QMMM_MD_Quick && ./Run.nma-spcfw-15.hf_sto-3g.MechEm Quick not installed - Skipping Test... cd qmmm_EXTERN/QMMM_MD_NWChem && ./Run.aladip.hf_sto-3g NWChem not installed - Skipping Test... Check your NWChem installation and make sure that the NWChem executable is called nwchem cd qmmm_EXTERN/QMMM_MD_Q-Chem && ./Run.aladip.hf_sto-3g Q-Chem not installed - Skipping Test... Check your Q-Chem installation and make sure that the Q-Chem executable is called qchem cd qmmm_EXTERN/QMMM_MD_Q-Chem && ./Run.aladip.hf_sto-3g.MechEm Q-Chem not installed - Skipping Test... Check your Q-Chem installation and make sure that the Q-Chem executable is called qchem cd qmmm_EXTERN/QMMM_MD_Q-Chem && ./Run.nma-spcfw-15.hf_sto-3g Q-Chem not installed - Skipping Test... Check your Q-Chem installation and make sure that the Q-Chem executable is called qchem cd qmmm_EXTERN/QMMM_MD_Q-Chem && ./Run.nma-spcfw-15.hf_sto-3g.MechEm Q-Chem not installed - Skipping Test... Check your Q-Chem installation and make sure that the Q-Chem executable is called qchem cd qmmm_EXTERN/QMMM_MD_MRCC && ./Run.aladip.hf_sto-3g MRCC not installed - Skipping Test... cd qmmm_EXTERN/QMMM_MD_MRCC && ./Run.nma-spcfw-15.hf_sto-3g MRCC not installed - Skipping Test... cd qmmm_EXTERN/QMMM_Lio/water && ./Run.water Lio is not installed - Skipping Test... Check your Lio installation and the LIOHOME environment setting cd qmmm_EXTERN/QMMM_Lio/water && ./Run.td.water Lio is not installed - Skipping Test... Check your Lio installation and the LIOHOME environment setting cd qmmm_EXTERN/QMMM_Fireball/min && ./Run.min Not compiled with Fireball - Skipping Test... cd qmmm_EXTERN/QMMM_Fireball/md && ./Run.md Not compiled with Fireball - Skipping Test... cd abfqmmm/abfqmmm_water_sp && ./Run.abfqmmm_water_sp diffing abfqmmm_water_sp.out.save with abfqmmm_water_sp.out PASSED ============================================================== diffing abfqmmm_water_sp.frc.save with abfqmmm_water_sp.frc PASSED ============================================================== diffing abfqmmm_water_sp.pdb.save with abfqmmm_water_sp.pdb PASSED ============================================================== diffing abfqmmm_water_sp.idrst.save with abfqmmm_water_sp.idrst PASSED ============================================================== cd abfqmmm/abfqmmm_water_md && ./Run.abfqmmm_water_md diffing abfqmmm_water_md.out.save with abfqmmm_water_md.out PASSED ============================================================== diffing abfqmmm_water_md.frc.save with abfqmmm_water_md.frc PASSED ============================================================== diffing abfqmmm_water_md.pdb.save with abfqmmm_water_md.pdb PASSED ============================================================== diffing abfqmmm_water_md.idrst.save with abfqmmm_water_md.idrst PASSED ============================================================== cd abfqmmm/abfqmmm_dmpoh_md && ./Run.abfqmmm_dmpoh_md diffing abfqmmm_dmpoh_md.out.save with abfqmmm_dmpoh_md.out PASSED ============================================================== diffing abfqmmm_dmpoh_md.frc.save with abfqmmm_dmpoh_md.frc PASSED ============================================================== diffing abfqmmm_dmpoh_md.pdb.save with abfqmmm_dmpoh_md.pdb PASSED ============================================================== diffing abfqmmm_dmpoh_md.idrst.save with abfqmmm_dmpoh_md.idrst PASSED ============================================================== diffing abfqmmm_dmpoh_md.rst.save with abfqmmm_dmpoh_md.rst PASSED ============================================================== cd abfqmmm/abfqmmm_lysozyme_md && ./Run.abfqmmm_lysozyme_md diffing abfqmmm_lysozyme_md.out.save with abfqmmm_lysozyme_md.out PASSED ============================================================== diffing abfqmmm_lysozyme_md.frc.save with abfqmmm_lysozyme_md.frc PASSED ============================================================== diffing abfqmmm_lysozyme_md.pdb.save with abfqmmm_lysozyme_md.pdb PASSED ============================================================== diffing abfqmmm_lysozyme_md.idrst.save with abfqmmm_lysozyme_md.idrst PASSED ============================================================== cd abfqmmm/adqmmm_water_md && ./Run.adqmmm_water_md diffing adqmmm_water_md.out.save with adqmmm_water_md.out PASSED ============================================================== diffing adqmmm_water_md.frc.save with adqmmm_water_md.frc PASSED ============================================================== diffing adqmmm_water_md.pdb.save with adqmmm_water_md.pdb PASSED ============================================================== diffing adqmmm_water_md.idrst.save with adqmmm_water_md.idrst PASSED ============================================================== cd abfqmmm/hotspot_water_md && ./Run.hotspot_water_md diffing hotspot_water_md.out.save with hotspot_water_md.out PASSED ============================================================== diffing hotspot_water_md.frc.save with hotspot_water_md.frc PASSED ============================================================== diffing hotspot_water_md.pdb.save with hotspot_water_md.pdb PASSED ============================================================== diffing hotspot_water_md.idrst.save with hotspot_water_md.idrst PASSED ============================================================== cd sebomd/AM1/dimethylether && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1/methionine && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1/n-methyl-acetamide && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1/nucleoside && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1/water1 && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1-d-PhoT/dimethylether && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1-d-PhoT/methionine && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1-d-PhoT/n-methyl-acetamide && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1-d-PhoT/nucleoside && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1-d-PhoT/water1 && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1-d-CB1/dimethylether && ./min.csh && ./md.csh diffing min.out.save with min.out possible FAILURE: (ignored) check min.out.dif ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1-d-CB1/n-methyl-acetamide && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/AM1-d-CB1/water1 && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/DC/water32 && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/Ewald-CM1/Water2 && ./md.csh diffing md.out.save with md.out PASSED ============================================================== cd sebomd/Ewald-ConstantCharge/Water2 && ./md.csh diffing md.out.save with md.out PASSED ============================================================== cd sebomd/Ewald-Mulliken/Water2 && ./md.csh diffing md.out.save with md.out PASSED ============================================================== cd sebomd/MinimumImage/Water2 && ./md.csh diffing md.out.save with md.out PASSED ============================================================== cd sebomd/method3/alaninedipeptide && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/method3/ethanol_and_water && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/MNDO/dimethylether && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/MNDO/methionine && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/MNDO/n-methyl-acetamide && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/MNDO/nucleoside && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/MNDO/water1 && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/RM1/dimethylether && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/RM1/methionine && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/RM1/n-methyl-acetamide && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/RM1/nucleoside && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== # -cd sebomd/RM1/water1 && ./min.csh && ./md.csh cd sebomd/RM1/water1 && ./md.csh diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PIF2/dimethylether && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PIF2/water1 && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PIF2/doublewater && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PIF2/ethanol_and_water && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PIF3/water1 && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PIF3/doublewater && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PIF3/ethanol_and_water && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PM3/alaninedipeptide && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PM3/dimethylether && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PM3/methionine && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PM3/n-methyl-acetamide && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PM3/nucleoside && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== cd sebomd/PM3/water1 && ./min.csh && ./md.csh diffing min.out.save with min.out PASSED ============================================================== diffing md.out.save with md.out PASSED ============================================================== export TESTsander='/sharelab/labapps/AMBER/CentOS-8/Amber20///bin/sander'; unset DO_PARALLEL; cd emil/emil_sander_gbsa && ./Run.emil EMIL DO_PARALLEL not set... testing emil in serial. diffing mdout.emil.0.0.save with mdout.emil.0.0 PASSED ============================================================== diffing emil.log.0.0.save with emil.log.0.0 PASSED ============================================================== diffing mdout.emil.0.1.save with mdout.emil.0.1 PASSED ============================================================== diffing emil.log.0.1.save with emil.log.0.1 PASSED ============================================================== diffing mdout.emil.0.9.save with mdout.emil.0.9 PASSED ============================================================== diffing emil.log.0.9.save with emil.log.0.9 PASSED ============================================================== cd sanderapi && make test make[1]: Entering directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/sanderapi' (if [ -f "/sharelab/labapps/AMBER/CentOS-8/Amber20///lib/libsander.so" ]; then \ make test_all; \ else \ make test_none; \ fi;) make[2]: Entering directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/sanderapi' Creating the bad prmtop test.parm7 Testing the Fortran API /usr/bin/gfortran -Wall -Wno-tabs -Wno-unused-function -ffree-line-length-none -Wno-unused-dummy-argument -Wno-unused-variable -I/sharelab/labapps/AMBER/CentOS-8/Amber20///include -L/sharelab/labapps/AMBER/CentOS-8/Amber20///lib test.F90 -o testf -lsander Running testf Testing proper treatment of a bad prmtop; an error message is expected: ERROR: Flag "ATOM_NAME" not found in PARM file PASSED ============================================================== Testing proper treatment of bad input: unreasonably small cut for non-periodic run: 1.00 PASSED ============================================================== Testing GB sander interface PASSED ============================================================== Testing PME sander interface PASSED ============================================================== Testing the QM/MM non-periodic interface PASSED ============================================================== Testing the QM/MM periodic interface (PM3-PDDG) PASSED ============================================================== Testing the QM/MM periodic interface (DFTB) PASSED ============================================================== Testing the broader API functionality PASSED ============================================================== Checking get_positions call PASSED ============================================================== Testing the Fortran file-less API /usr/bin/gfortran -Wall -Wno-tabs -Wno-unused-function -ffree-line-length-none -Wno-unused-dummy-argument -Wno-unused-variable -I/sharelab/labapps/AMBER/CentOS-8/Amber20///include -L/sharelab/labapps/AMBER/CentOS-8/Amber20///lib test2.F90 -o testf2 -lsander Running testf2 Testing GB sander interface PASSED ============================================================== Testing PME sander interface PASSED ============================================================== Testing the QM/MM non-periodic interface PASSED ============================================================== Testing the QM/MM periodic interface (PM3-PDDG) PASSED ============================================================== Testing the C API /usr/bin/gcc -Wall -Wno-unused-function -Wno-unknown-pragmas -Wno-unused-variable -Wno-unused-but-set-variable -I/sharelab/labapps/AMBER/CentOS-8/Amber20///include -L/sharelab/labapps/AMBER/CentOS-8/Amber20///lib test.c -o testc -lsander test.c: In function 'main': test.c:163:5: warning: 'strncpy' output truncated before terminating nul copying 3 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qm_theory, "PM3", 3); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ test.c:207:5: warning: 'strncpy' output truncated before terminating nul copying 4 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qmmask, ":1-2", 4); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ test.c:208:5: warning: 'strncpy' output truncated before terminating nul copying 8 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qm_theory, "PDDG-PM3", 8); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ test.c:248:9: warning: 'strncpy' output truncated before terminating nul copying 4 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qmmask, ":1-2", 4); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ test.c:249:9: warning: 'strncpy' output truncated before terminating nul copying 4 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qm_theory, "DFTB", 4); ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Running testc Testing proper treatment of a bad prmtop; an error message is expected: ERROR: Flag "ATOM_NAME" not found in PARM file PASSED ============================================================== Testing proper treatment of bad input: unreasonably small cut for non-periodic run: 5.00 PASSED ============================================================== Testing GB sander interface PASSED ============================================================== Testing PME sander interface PASSED ============================================================== Testing the QM/MM non-periodic interface PASSED ============================================================== Testing the QM/MM periodic interface (PM3-PDDG) PASSED ============================================================== Testing the QM/MM periodic interface (DFTB) PASSED ============================================================== Testing the broader API functionality PASSED ============================================================== Checking get_positions call PASSED ============================================================== Testing the C++ API /usr/bin/g++ -Wall -Wno-unused-function -Wno-unknown-pragmas -Wno-unused-local-typedefs -Wno-unused-variable -Wno-unused-but-set-variable -I/sharelab/labapps/AMBER/CentOS-8/Amber20///include -L/sharelab/labapps/AMBER/CentOS-8/Amber20///lib test.cpp -o testcpp -lsander test.cpp: In function 'int main()': test.cpp:162:12: warning: 'char* strncpy(char*, const char*, size_t)' output truncated before terminating nul copying 3 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qm_theory, "PM3", 3); ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ test.cpp:206:12: warning: 'char* strncpy(char*, const char*, size_t)' output truncated before terminating nul copying 4 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qmmask, ":1-2", 4); ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ test.cpp:207:12: warning: 'char* strncpy(char*, const char*, size_t)' output truncated before terminating nul copying 8 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qm_theory, "PDDG-PM3", 8); ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ test.cpp:247:16: warning: 'char* strncpy(char*, const char*, size_t)' output truncated before terminating nul copying 4 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qmmask, ":1-2", 4); ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ test.cpp:248:16: warning: 'char* strncpy(char*, const char*, size_t)' output truncated before terminating nul copying 4 bytes from a string of the same length [-Wstringop-truncation] strncpy(qmmm_options.qm_theory, "DFTB", 4); ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Running testcpp Testing GB sander interface PASSED ============================================================== Testing PME sander interface PASSED ============================================================== Checking for consistent forces PASSED ============================================================== Testing the QM/MM non-periodic interface PASSED ============================================================== Testing the QM/MM periodic interface (PM3-PDDG) PASSED ============================================================== Testing the QM/MM periodic interface (DFTB) PASSED ============================================================== Testing the broader API functionality PASSED ============================================================== Checking get_positions call PASSED ============================================================== Testing the Python API /sharelab/labapps/AMBER/CentOS-8/Amber20//miniconda/bin/python test.py Could not import sander. Skipping test Could not import the compiled Python-sander interface. Make sure you have the Python development libraries installed and that you have sourced amber.sh or amber.csh/bin/rm -f test.parm7 testf testf2 testc testcpp make[2]: Leaving directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/sanderapi' make[1]: Leaving directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/sanderapi' cd sanderlesapi && make test make[1]: Entering directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/sanderlesapi' (if [ -f "/sharelab/labapps/AMBER/CentOS-8/Amber20///lib/libsanderles.so" ]; then \ make test_all; \ else \ make test_none; \ fi;) make[2]: Entering directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/sanderlesapi' Testing the Fortran LES API /usr/bin/gfortran -Wall -Wno-tabs -Wno-unused-function -ffree-line-length-none -Wno-unused-dummy-argument -Wno-unused-variable -I/sharelab/labapps/AMBER/CentOS-8/Amber20/include -L/sharelab/labapps/AMBER/CentOS-8/Amber20/lib test.F90 -o testf -lsanderles Running testf Testing GB sander interface (diffcoords w/ RDT) PASSED ============================================================== Testing GB sander interface (samecoords w/out RDT) PASSED ============================================================== Testing PME sander interface PASSED ============================================================== Testing the C LES API /usr/bin/gcc -Wall -Wno-unused-function -Wno-unknown-pragmas -Wno-unused-variable -Wno-unused-but-set-variable -I/sharelab/labapps/AMBER/CentOS-8/Amber20/include -L/sharelab/labapps/AMBER/CentOS-8/Amber20/lib test.c -o testc -lsanderles Running testc Testing GB sander interface (diffcoords w/ RDT) PASSED ============================================================== Testing GB sander interface (samecoords w/out RDT) PASSED ============================================================== Testing PME sander interface PASSED ============================================================== Testing the C++ LES API /usr/bin/g++ -Wall -Wno-unused-function -Wno-unknown-pragmas -Wno-unused-variable -Wno-unused-but-set-variable -I/sharelab/labapps/AMBER/CentOS-8/Amber20/include -L/sharelab/labapps/AMBER/CentOS-8/Amber20/lib test.cpp -o testcpp -lsanderles Running testcpp Testing GB sander interface (diffcoords w/ RDT) PASSED ============================================================== Testing GB sander interface (samecoords w/out RDT) PASSED ============================================================== Testing PME sander interface PASSED ============================================================== Testing the Python LES API /sharelab/labapps/AMBER/CentOS-8/Amber20//miniconda/bin/python test.py Could not import sanderles. Skipping test Could not import the compiled Python-sander interface. Make sure you have the Python development libraries installed and that you have sourced amber.sh or amber.cshmake[2]: Leaving directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/sanderlesapi' make[1]: Leaving directory '/sharelab/labapps/AMBER/CentOS-8/Amber20/test/sanderlesapi'