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 cytosine && ./Run.cytosine diffing cytosine.out.save with cytosine.out PASSED ============================================================== cd nonper && ./Run.nonper diffing mdout.nonper.save with mdout.nonper PASSED ============================================================== cd nonper && ./Run.nonper.belly diffing mdout.belly.save with mdout.belly PASSED ============================================================== cd nonper && ./Run.nonper.belly.mask diffing mdout.belly.mask.save with mdout.belly.mask PASSED ============================================================== cd nonper && ./Run.nonper.min diffing mdout.min.save with mdout.min PASSED ============================================================== cd nonper && ./Run.cap diffing mdout.cap.save with mdout.cap PASSED ============================================================== cd nonper && ./Run.nonper.nocut diffing mdout.nocut.save with mdout.nocut PASSED ============================================================== cd tip4p && ./Run.tip4p diffing mdout.tip4p.save with mdout.tip4p PASSED ============================================================== cd tip4p && ./Run.tip4p_nve diffing mdout.tip4p_nve.save with mdout.tip4p_nve PASSED ============================================================== cd tip5p && ./Run.tip5p diffing mdout.tip5p.save with mdout.tip5p PASSED ============================================================== cd tip5p && ./Run.tip5p_nve diffing mdout.tip5p_nve.save with mdout.tip5p_nve PASSED ============================================================== cd 4096wat && ./Run.pure_wat diffing mdout.pure_wat.save with mdout.pure_wat PASSED ============================================================== cd 4096wat && ./Run.pure_wat_nmr_temp_reg diffing mdout.pure_wat_nmr_temp.save with mdout.pure_wat_nmr_temp PASSED ============================================================== cd 4096wat && ./Run.vrand diffing mdout.vrand.save with mdout.vrand PASSED ============================================================== cd 4096wat_oct && ./Run.pure_wat_oct diffing mdout.pure_wat_oct.save with mdout.pure_wat_oct PASSED ============================================================== diffing mdcrd.pure_wat_oct.save with mdcrd.pure_wat_oct PASSED ============================================================== cd dhfr && ./Run.dhfr diffing mdout.dhfr.save with mdout.dhfr PASSED ============================================================== cd dhfr && ./Run.dhfr.noboxinfo diffing mdout.dhfr.noboxinfo.save with mdout.dhfr.noboxinfo PASSED ============================================================== cd dhfr && ./Run.dhfr.noshake diffing mdout.dhfr.noshake.save with mdout.dhfr.noshake PASSED ============================================================== cd dhfr && ./Run.dhfr.min diffing mdout.dhfr.min.save with mdout.dhfr.min PASSED ============================================================== cd dhfr && ./Run.dhfr.lmodxmin diffing mdout.dhfr.lmodxmin.save with mdout.dhfr.lmodxmin PASSED ============================================================== cd variable_14 && ./Run.variable_14_ntb1 diffing variable_14_ntb1.mdout.save with variable_14_ntb1.mdout PASSED ============================================================== cd gact_ips && ./Run.ips diffing mdout.ips.save with mdout.ips PASSED ============================================================== cd gact_ips && ./Run.ipsnve diffing mdout.ipsnve.save with mdout.ipsnve PASSED ============================================================== cd gact_ips && ./Run.ips_sgld diffing mdout.ips_sgld.save with mdout.ips_sgld PASSED ============================================================== cd gact_ips && ./Run.ips_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 pcsa && ./Run.dip diffing stem.dip.o.save with stem.dip.o PASSED ============================================================== cd pcsa && ./Run.csa diffing stem.csa.o.save with stem.csa.o PASSED ============================================================== cd pcsa && ./Run.csa2 diffing stem.csa2.o.save with stem.csa2.o PASSED ============================================================== cd pcsa && ./Run.csa_min diffing stem.csa_min.o.save with stem.csa_min.o PASSED ============================================================== cd tgtmd/change_target && ./Run.tgtmd SANDER: Targeted MD with changing target diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/change_target.rms && ./Run.tgtmd SANDER: Targeted MD with changing target and fit/rmsd to different regions diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/change_target.ntr && ./Run.tgtmd SANDER: Targeted MD with changing target and restraints diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/conserve_ene && ./Run.tgtmd SANDER: Targeted MD energy conservation test diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd tgtmd/minimize && ./Run.tgtmin SANDER: Targeted minimization diffing tgtmin.out.save with tgtmin.out PASSED ============================================================== cd tgtmd/PME && ./Run.tgtPME SANDER: Targeted MD with PME diffing tgtmd.out.save with tgtmd.out PASSED ============================================================== cd mtmdtest && ./Run.mtmdtest SANDER: Multiply-targeted MD, new to AMBER 11 Tested on an RNA duplex. diffing mtmdtest.out.save with mtmdtest.out PASSED ============================================================== diffing mtmdtest.mdcrd.save with mtmdtest.mdcrd PASSED ============================================================== cd trajene && ./Run.trajene diffing trajene.out.save with trajene.out PASSED ============================================================== diffing mdcrd.out.save with mdcrd.out PASSED ============================================================== cd trajene_box && ./Run.trajene diffing trajene.out.save with trajene.out PASSED ============================================================== diffing mdcrd.out.save with mdcrd.out PASSED ============================================================== cd trajene_netcdf && ./Run.trajene netcdf.mod diffing trajene.out.save with trajene.out PASSED ============================================================== diffing mdcrd.out.nc.save with mdcrd.out.nc PASSED ============================================================== cd alp && ./Run.alp diffing mdout.alp.save with mdout.alp PASSED ============================================================== cd umbrella && ./Run.umbrella diffing mdout.umbrella.save with mdout.umbrella PASSED ============================================================== diffing chi_vs_t.save with chi_vs_t PASSED ============================================================== cd noesy && ./Run.noesy diffing noesy.out.save with noesy.out PASSED ============================================================== cd jar && ./Run.jarz diffing mdout.jar.save with mdout.jar PASSED ============================================================== diffing dist_vs_t.save with dist_vs_t PASSED ============================================================== cd plane_plane_restraint && ./Run.dinuc_plpt SANDER: Dinucleoside restrained with new plane-point angle restraint that was defined with new natural language restraint input. diffing mdout.dinucAU_plpt.save with mdout.dinucAU_plpt PASSED ============================================================== diffing dinuc_plpt_vs_t.save with dinuc_plpt_vs_t PASSED ============================================================== cd plane_plane_restraint && ./Run.dinuc_pln SANDER: Dinucleoside restrained with new plane-plane angle restraint that was defined with new natural language restraint input. diffing mdout.dinucAU_pln.save with mdout.dinucAU_pln PASSED ============================================================== diffing dinuc_pln_vs_t.save with dinuc_pln_vs_t PASSED ============================================================== cd iwrap2 && ./Run.iwrap2 diffing mdout.save with mdout.iw2 PASSED ============================================================== diffing mdcrd.save with mdcrd.iw2 PASSED ============================================================== diffing rstrt.save with rstrt.iw2 PASSED ============================================================== /bin/rm: No match. cd idecomp1 && ./run_idecomp1.sh diffing decomp.out.save with decomp.out PASSED ============================================================== cd idecomp4 && ./run_idecomp4.sh diffing decomp.out.save with decomp.out PASSED ============================================================== cd bintraj && ./Run.bintraj diffing nc_headers.save with nc_headers PASSED ============================================================== cd gb_rna && ./Run.gbrna diffing mdout.gbrna.save with mdout.gbrna PASSED ============================================================== cd gb_rna && ./Run.gbrna.min diffing mdout.gbrna.min.save with mdout.gbrna.min PASSED ============================================================== cd gb_rna && ./Run.gbrna.ln diffing mdout.gbrna.ln.save with mdout.gbrna.ln PASSED ============================================================== cd gb_rna && ./Run.gbrna.ips diffing mdout.gbrna.ips.save with mdout.gbrna.ips PASSED ============================================================== cd gb_rna && ./Run.gbrna.sgld diffing mdout.gbrna.sgld.save with mdout.gbrna.sgld PASSED ============================================================== cd gbsa_xfin && ./Run.gbsa diffing mdout.gbsa.save with mdout.gbsa PASSED ============================================================== cd circ_dna && ./Run.circdna diffing mdout.circdna.save with mdout.circdna PASSED ============================================================== cd gb2_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd gb7_trx && ./Run.trxox 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 diffing mdout.trxox_md.save with mdout.trxox_md PASSED ============================================================== cd alpb_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd gb1_cox2 && ./Run.cox2 diffing cox2.out.save with cox2.out PASSED ============================================================== cd LES_noPME && ./Run.LESmd SANDER: LES MD gas phase diffing md.out.save with md.out PASSED ============================================================== cd LES_noPME && ./Run.LESmd.rdiel SANDER: LES MD gas phase rdiel diffing md.rdiel.out.save with md.rdiel.out PASSED ============================================================== cd LES && ./Run.PME_LES Amber 8 ADDLES and SANDER.LES test: addles: diffing output_addles.save with output_addles PASSED ============================================================== diffing LES.crd.save with LES.crd PASSED ============================================================== diffing LES.prmtop.save with LES.prmtop PASSED ============================================================== sander.LES: diffing md.LES.out.save with md.LES.out PASSED ============================================================== cd LES_CUT && ./Run.LES Amber 10 SANDER.LES test, no PME diffing md.LES.out.save with md.LES.out PASSED ============================================================== cd LES_TEMP && ./Run.2temp SANDER: LES T coupling diffing 2temp.out.save with 2temp.out PASSED ============================================================== cd LES_GB && ./Run.LES SANDER: LES+GB 1: GB/LES GB1 diffcoords diffing les.gb1.diffcrd.out.save with les.gb1.diffcrd.out PASSED ============================================================== 1: GB/LES GB1 samecoords diffing les.gb1.samecrd.out.save with les.gb1.samecrd.out PASSED ============================================================== 1: GB/LES GB5 samecoords diffing les.gb5.samecrd.out.save with les.gb5.samecrd.out PASSED ============================================================== 1: GB/LES GB7 samecoords diffing les.gb7.samecrd.out.save with les.gb7.samecrd.out PASSED ============================================================== 1: GB/LES GB7 diffcoords w/RDT diffing les.gb7.rdt.out.save with les.gb7.rdt.out PASSED ============================================================== 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_cmd_water/equilib && ./Run.cmdyn diffing h2o_les.top.save with h2o_les.top PASSED ============================================================== diffing h2o_les.crd.save with h2o_les.crd PASSED ============================================================== diffing cmd.out.save with cmd.out PASSED ============================================================== cd PIMD/part_cmd_water/start && ./Run.cmdyn diffing cmd.out.save with cmd.out PASSED ============================================================== cd PIMD/part_cmd_water/restart && ./Run.cmdyn diffing cmd.out.save with cmd.out PASSED ============================================================== cd PIMD/part_rpmd_water && ./Run.rpmd diffing spcfw_rpmd.top.save with spcfw_rpmd.top PASSED ============================================================== diffing spcfw_rpmd.xyz.save with spcfw_rpmd.xyz PASSED ============================================================== diffing spcfw_rpmd.out.save with spcfw_rpmd.out PASSED ============================================================== cd ti_mass/pent_LES_PIMD && ./Run.pentadiene 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 amoeba_wat1 && ./Run.amoeba_wat1 diffing amoeba_wat1.out.save with amoeba_wat1.out PASSED ============================================================== cd amoeba_wat2 && ./Run.amoeba_wat2 diffing amoeba_wat2.out.save with amoeba_wat2.out PASSED ============================================================== cd amoeba_wat2 && ./Run.ntpverlet diffing ntpverlet.save with ntpverlet PASSED ============================================================== cd amoeba_gb1 && ./Run.amoeba_gb1 diffing mdout.amoeba_gb1.save with mdout.amoeba_gb1 PASSED ============================================================== cd amoeba_jac && ./Run.amoeba_jac diffing amoeba_jac.mdout.save with amoeba_jac.mdout PASSED ============================================================== cd amoeba_formbox && ./Run.amoeba_formbox diffing amoeba_formbox.mdout.save with amoeba_formbox.mdout PASSED ============================================================== cd ncsu && ./run-serial.sh >>>>>>> doing 'abmd_ANALYSIS' >>>>>>> doing 'abmd_FLOODING' >>>>>>> doing 'abmd_UMBRELLA' >>>>>>> doing 'smd' diffing save/mdout with mdout PASSED ============================================================== diffing save/smd.txt with smd.txt PASSED ============================================================== >>>>>>> doing 'pmd' diffing save/mdout with mdout PASSED ============================================================== diffing save/pmd.txt with pmd.txt PASSED ============================================================== >>>>>>> doing 'smd2' diffing save/mdout with mdout PASSED ============================================================== diffing save/work.txt with work.txt PASSED ============================================================== 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 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 possible FAILURE: check mdout.110D.min.dif ============================================================== 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/Li.out.save with Li.out PASSED ============================================================== diffing ./out.save/Na.out.save with Na.out PASSED ============================================================== diffing ./out.save/K.out.save with K.out PASSED ============================================================== diffing ./out.save/Rb.out.save with Rb.out PASSED ============================================================== diffing ./out.save/Cs.out.save with Cs.out PASSED ============================================================== diffing ./out.save/F.out.save with F.out PASSED ============================================================== diffing ./out.save/Cl.out.save with Cl.out PASSED ============================================================== diffing ./out.save/IM.out.save with IM.out PASSED ============================================================== diffing ./out.save/Br.out.save with Br.out PASSED ============================================================== diffing ./out.save/I.out.save with I.out PASSED ============================================================== diffing ./out.save/MG.out.save with MG.out PASSED ============================================================== diffing ./out.save/Ca.out.save with Ca.out PASSED ============================================================== diffing ./out.save/Zn.out.save with Zn.out PASSED ============================================================== diffing ./out.save/tp3.out.save with tp3.out PASSED ============================================================== diffing ./out.save/ile.out.save with ile.out PASSED ============================================================== diffing ./out.save/leu.out.save with leu.out PASSED ============================================================== diffing ./out.save/val.out.save with val.out PASSED ============================================================== diffing ./out.save/phe.out.save with phe.out PASSED ============================================================== diffing ./out.save/trp.out.save with trp.out PASSED ============================================================== diffing ./out.save/hid.out.save with hid.out PASSED ============================================================== diffing ./out.save/hie.out.save with hie.out PASSED ============================================================== diffing ./out.save/nhe.out.save with nhe.out PASSED ============================================================== diffing ./out.save/tyr.out.save with tyr.out PASSED ============================================================== diffing ./out.save/ser.out.save with ser.out PASSED ============================================================== diffing ./out.save/thr.out.save with thr.out PASSED ============================================================== diffing ./out.save/cys.out.save with cys.out PASSED ============================================================== diffing ./out.save/cyx.out.save with cyx.out PASSED ============================================================== diffing ./out.save/met.out.save with met.out PASSED ============================================================== diffing ./out.save/lyn.out.save with lyn.out PASSED ============================================================== diffing ./out.save/ash.out.save with ash.out PASSED ============================================================== diffing ./out.save/glh.out.save with glh.out PASSED ============================================================== diffing ./out.save/asn.out.save with asn.out PASSED ============================================================== diffing ./out.save/gln.out.save with gln.out PASSED ============================================================== diffing ./out.save/nma.out.save with nma.out PASSED ============================================================== diffing ./out.save/alabk.out.save with alabk.out PASSED ============================================================== diffing ./out.save/glybk.out.save with glybk.out PASSED ============================================================== diffing ./out.save/probk.out.save with probk.out PASSED ============================================================== diffing ./out.save/da.out.save with da.out possible FAILURE: check da.out.dif ============================================================== diffing ./out.save/dc.out.save with dc.out possible FAILURE: check dc.out.dif ============================================================== diffing ./out.save/dg.out.save with dg.out possible FAILURE: check dg.out.dif ============================================================== diffing ./out.save/dt.out.save with dt.out possible FAILURE: check dt.out.dif ============================================================== diffing ./out.save/ru.out.save with ru.out possible FAILURE: check ru.out.dif ============================================================== diffing ./out.save/arg.out.save with arg.out PASSED ============================================================== diffing ./out.save/asp.out.save with asp.out PASSED ============================================================== diffing ./out.save/cym.out.save with cym.out PASSED ============================================================== diffing ./out.save/glu.out.save with glu.out PASSED ============================================================== diffing ./out.save/hip.out.save with hip.out PASSED ============================================================== diffing ./out.save/lys.out.save with lys.out possible FAILURE: check lys.out.dif ============================================================== diffing ./out.save/dap.out.save with dap.out possible FAILURE: check dap.out.dif ============================================================== diffing ./out.save/da3p.out.save with da3p.out PASSED ============================================================== diffing ./out.save/da5p.out.save with da5p.out PASSED ============================================================== diffing ./out.save/danp.out.save with danp.out PASSED ============================================================== diffing ./out.save/rap.out.save with rap.out possible FAILURE: check rap.out.dif ============================================================== diffing ./out.save/ra3p.out.save with ra3p.out PASSED ============================================================== diffing ./out.save/ra5p.out.save with ra5p.out PASSED ============================================================== diffing ./out.save/ranp.out.save with ranp.out PASSED ============================================================== cd sander_pbsa_tsr && ./Run.tsrb.min diffing mdout.tsrb.min.save with mdout.tsrb.min possible FAILURE: check mdout.tsrb.min.dif ============================================================== cd sander_pbsa_frc && ./test dbf_0.argasp forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_0/argasp/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.argasp.min: Program error dbf_0.dadt forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_0/dadt/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.dadt.min: Program error dbf_0.dgdc forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_0/dgdc/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.dgdc.min: Program error dbf_0.lysasp forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_0/lysasp/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.lysasp.min: Program error dbf_0.polyALA forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_0/polyALA/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.polyALA.min: Program error dbf_0.polyAT forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_0/polyAT/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.polyAT.min: Program error dbf_1.argasp forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_1/argasp/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.argasp.min: Program error dbf_1.dadt forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_1/dadt/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.dadt.min: Program error dbf_1.dgdc forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_1/dgdc/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.dgdc.min: Program error dbf_1.lysasp forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_1/lysasp/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.lysasp.min: Program error dbf_1.polyALA forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_1/polyALA/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.polyALA.min: Program error dbf_1.polyAT forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_1/polyAT/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.polyAT.min: Program error dbf_2.argasp forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_2/argasp/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.argasp.min: Program error dbf_2.dadt forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_2/dadt/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.dadt.min: Program error dbf_2.dgdc forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_2/dgdc/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.dgdc.min: Program error dbf_2.lysasp forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_2/lysasp/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.lysasp.min: Program error dbf_2.polyALA forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_2/polyALA/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.polyALA.min: Program error dbf_2.polyAT forrtl: severe (19): invalid reference to variable in NAMELIST input, unit 5, file /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/test/sander_pbsa_frc/dbf_2/polyAT/min.in, line 10, position 29 Image PC Routine Line Source sander 00000000010C47CA Unknown Unknown Unknown sander 00000000010C32C6 Unknown Unknown Unknown sander 0000000001073610 Unknown Unknown Unknown sander 000000000101554E Unknown Unknown Unknown sander 0000000001014A8F Unknown Unknown Unknown sander 000000000104592B Unknown Unknown Unknown sander 0000000000838444 Unknown Unknown Unknown sander 00000000004CF716 Unknown Unknown Unknown sander 00000000004A4396 Unknown Unknown Unknown sander 00000000004A4188 Unknown Unknown Unknown sander 000000000040B35C Unknown Unknown Unknown libc.so.6 00000034F1E1ECDD Unknown Unknown Unknown sander 000000000040B259 Unknown Unknown Unknown ./Run.polyAT.min: Program error cd sander_pbsa_decres && ./Run.pbsa_decres diffing mdout.pbsa_decres.save with mdout.pbsa_decres possible FAILURE: check mdout.pbsa_decres.dif ============================================================== cd sander_pbsa_decpw && ./Run.pbsa_decpw diffing mdout.pbsa_decpw.save with mdout.pbsa_decpw PASSED ============================================================== cd cnstph && ./Run.cnstph diffing mdout.save with mdout PASSED ============================================================== diffing cpout.save with cpout PASSED ============================================================== cd mmpbsa_py && ./Run MMPBSA.py tests have been moved to /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/AmberTools/test cd ../src/mm_pbsa/Examples && ./Run.mmpbsa.test CALCULATING TEST: 01_GenerateSnapshots CHECKING IN TEST: 01_GenerateSnapshots diffing /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/01_GenerateSnapshots/test_com.crd.4.save with /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/01_GenerateSnapshots/test_com.crd.4 PASSED ============================================================== diffing /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/01_GenerateSnapshots/test_lig.crd.4.save with /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/01_GenerateSnapshots/test_lig.crd.4 PASSED ============================================================== diffing /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/01_GenerateSnapshots/test_rec.crd.4.save with /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/01_GenerateSnapshots/test_rec.crd.4 PASSED ============================================================== CALCULATING TEST: 02_MMPBSA_Stability CHECKING IN TEST: 02_MMPBSA_Stability diffing /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/02_MMPBSA_Stability/test_statistics.out.save with /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/02_MMPBSA_Stability/test_statistics.out possible FAILURE: check /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/02_MMPBSA_Stability/test_statistics.out.dif ============================================================== CALCULATING TEST: 03_MMPBSA_Binding CHECKING IN TEST: 03_MMPBSA_Binding diffing /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/03_MMPBSA_Binding/test_statistics.out.save with /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/03_MMPBSA_Binding/test_statistics.out possible FAILURE: check /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/03_MMPBSA_Binding/test_statistics.out.dif ============================================================== CALCULATING TEST: 05_MMPBSA_Decomp_Residue CHECKING IN TEST: 05_MMPBSA_Decomp_Residue diffing /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.save with /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out possible FAILURE: check /usr/global/amber/11-1.5_openmpi-1.4.4_intel-12.1.2/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.dif ============================================================== CLEANING 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_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_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/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/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 qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md_qmgb0 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md_qmgb1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md_qmgb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_md_qmgb2_saltcon DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/pure_QM_MD_DFTB && ./Run.nma_disp DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/pure_QM_MD_shake_DFTB && ./Run.nma_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/pure_QM_MD_tight_p_DFTB && ./Run.nma DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/pure_QM_MD_tight_p_DFTB && ./Run.nma_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB && ./Run.lysine DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB && ./Run.lysine_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB && ./Run.lysine_md_lnk_dis_neg DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB && ./Run.lysine_md_lnk_method2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB && ./Run.lysine_md_qmmm_int0 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb0 && ./Run.lysine DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb0 && ./Run.lysine_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_igb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_igb5 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_igb7 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_adjust_q1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb2 && ./Run.lysine_md_adjust_q2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_qmgb2_alpb && ./Run.lysine_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_calc_mulliken && ./Run.lysine DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/lysine_DFTB_calc_mulliken && ./Run.lysine_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PA DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PR DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/3rd-order/water && ./Run.water DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/3rd-order/water && ./Run.water_read_mdin DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/3rd-order/water && ./Run.water_read_file DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_DFTB && ./Run.crambin DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md_hot_start DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_calc_mulliken DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_alpb DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_aq1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_aq2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/crambin_2_DFTB && ./Run.crambin_md_qmgb2_saltcon DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1_link_atoms DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb1_qmewald2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_ewald_ntb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms_aq1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_link_atoms_aq2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_qmewald2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/aladip_tip3p_ewaldpme && ./Run.aladip_pme_ntb2_telec DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut && ./Run.MG_QM_water_MM DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut && ./Run.MG_QM_water_MM_MD DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md_pme DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.notimaged_md_pme_qmewald DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.imaged DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.imaged_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_periodic && ./Run.img_center_bigqmcut_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut_lowmem && ./Run.MG_QM_water_MM_MD DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md.shake DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/tip3p_cap_DFTB && ./Run.tip3p_cap_md.shake_qmshakeoff DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_min DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_lnk_dis_neg DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_lnk_method2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq1 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq1_disp DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_aq2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb1_qmewald2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB && ./Run.1NLN_MD_ntb2 DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PA DFTB SLKO files not found - Skipping Test... cd qmmm_DFTB/3rd-order/ala8 && ./Run.ala8_PR DFTB SLKO files not found - Skipping Test... export TESTsander='../../exe/pmemd'; cd 4096wat && ./Run.pure_wat Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.pure_wat: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd 4096wat && ./Run.pure_wat_nmr_temp_reg Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.pure_wat_nmr_temp_reg: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd 4096wat && ./Run.vrand Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.vrand: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd 4096wat_oct && ./Run.pure_wat_oct Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.pure_wat_oct: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd alp && ./Run.alp Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.alp: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd cytosine && ./Run.cytosine Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.cytosine: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd dhfr && ./Run.dhfr Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd dhfr && ./Run.dhfr.min Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr.min: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd dhfr && ./Run.dhfr.noshake Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr.noshake: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd variable_14 && ./Run.variable_14_ntb1 Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.variable_14_ntb1: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd variable_14 && ./Run.variable_14_igb1 Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.variable_14_igb1: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd trx && ./Run.trx Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.trx: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd trx && ./Run.trx.cpln.pmemd Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.trx.cpln.pmemd: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd gb_rna && ./Run.gbrna Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.gbrna: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd gb_rna && ./Run.gbrna.min Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.gbrna.min: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd gb_rna && ./Run.gbrna.ln Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.gbrna.ln: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd circ_dna && ./Run.circdna Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.circdna: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd gb2_trx && ./Run.trxox.nogbsa Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.trxox.nogbsa: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd gb7_trx && ./Run.trxox_md Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.trxox_md: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd alpb_trx && ./Run.trxox.nogbsa Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.trxox.nogbsa: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd gb1_cox2 && ./Run.cox2 Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.cox2: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd tip4p && ./Run.tip4p Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.tip4p: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd tip4p && ./Run.tip4p_nve Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.tip4p_nve: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd tip5p && ./Run.tip5p Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.tip5p: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../exe/pmemd'; cd tip5p && ./Run.tip5p_nve Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.tip5p_nve: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.min Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr_charmm.min: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr && ./Run.dhfr_charmm.md Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr_charmm.md: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.md Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr_charmm.md: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr_cmap && ./Run.dhfr_charmm.md Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr_charmm.md: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm_noshake.min Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr_cmap_pbc_charmm_noshake.min: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm_noshake.md Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr_cmap_pbc_charmm_noshake.md: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm.min Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr_cmap_pbc_charmm.min: Program error make: [test.serial.pmemd] Error 1 (ignored) export TESTsander='../../../../exe/pmemd'; cd chamber/md_engine/dhfr_cmap_pbc && ./Run.dhfr_cmap_pbc_charmm.md Fatal Error: This program was not built to run on the processor in your system. The allowed processors are: Intel(R) Pentium(R) 4 and compatible Intel processors with Intel(R) Streaming SIMD Extensions 3 (Intel(R) SSE3) instruction support. ./Run.dhfr_cmap_pbc_charmm.md: Program error make: [test.serial.pmemd] Error 1 (ignored) Finished serial test suite for Amber 11 at Mon Feb 6 13:10:16 CET 2012.