export TESTsander=/home/userid/Documents/amber10/exe/sander.MPI; make test.sander.BASIC make[1]: Entering directory `/home/userid/Documents/amber10/test' 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 possible FAILURE: check mdout.tip5p.dif ============================================================== 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 dhfr && ./Run.dhfr diffing mdout.dhfr.save with mdout.dhfr 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 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 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 possible FAILURE: check gcg.dip.o.dif ============================================================== 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 DO_PARALLEL set to mpirun -np 4 too many processors for this test, exiting (Max = 2) ============================================================ 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 trajene && ./Run.trajene diffing trajene.out.save with trajene.out PASSED ============================================================== diffing mdcrd.out.save with mdcrd.out PASSED ============================================================== cd alp && ./Run.alp diffing mdout.alp.save with mdout.alp PASSED ============================================================== cd pb_pgb && ./Run.pbpgb diffing mdout.pbpgb.save with mdout.pbpgb 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.mpi.save with noesy.out PASSED ============================================================== cd jar && ./Run.jar 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. DO_PARALLEL set to mpirun -np 4 too many processors for this test, exiting (Max = 2) ============================================================ 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. DO_PARALLEL set to mpirun -np 4 too many processors for this test, exiting (Max = 2) ============================================================ cd bintraj && ./Run.bintraj diffing nc_headers.save with nc_headers PASSED ============================================================== make[1]: Leaving directory `/home/userid/Documents/amber10/test' export TESTsander=/home/userid/Documents/amber10/exe/sander.MPI; cd 4096wat && ./Run.column_fft diffing mdout.column_fft.save with mdout.column_fft PASSED ============================================================== export TESTsander=/home/userid/Documents/amber10/exe/sander.MPI; cd jar_multi && ./Run.jar Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing mdout.jar.000.save with mdout.jar.000 PASSED ============================================================== diffing mdout.jar.001.save with mdout.jar.001 PASSED ============================================================== diffing dist_vs_t.000.save with dist_vs_t.000 PASSED ============================================================== diffing dist_vs_t.001.save with dist_vs_t.001 PASSED ============================================================== export TESTsander=/home/userid/Documents/amber10/exe/sander.MPI; cd ti_eth2meth_gas && ./Run.test1 DO_PARALLEL set to mpirun -np 4 number of processors for this test > 2, exiting... ============================================================ export TESTsander=/home/userid/Documents/amber10/exe/sander.MPI; cd ti_eth2meth_gas && ./Run.test2 DO_PARALLEL set to mpirun -np 4 number of processors for this test > 2, exiting... ============================================================ export TESTsander=/home/userid/Documents/amber10/exe/sander.MPI; cd ti_ggcc && ./Run.test1 Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing out_icfe1_klambda_1_clambda_0.5.p1.save with out_icfe1_klambda_1_clambda_0.5.p1 PASSED ============================================================== export TESTsander=/home/userid/Documents/amber10/exe/sander.MPI; cd ti_ggcc && ./Run.test2 Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing out_icfe1_klambda_6_clambda_0.5.p1.save with out_icfe1_klambda_6_clambda_0.5.p1 PASSED ============================================================== export TESTsander=/home/userid/Documents/amber10/exe/sander.MPI; make test.sander.GB make[1]: Entering directory `/home/userid/Documents/amber10/test' 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 alpb_trx && ./Run.trxox diffing mdout.trxox.save with mdout.trxox PASSED ============================================================== cd cnstph && ./Run.cnstph diffing mdout.save with mdout possible FAILURE: check mdout.dif ============================================================== diffing cpout.save with cpout possible FAILURE: check cpout.dif ============================================================== cd gb1_cox2 && ./Run.cox2 diffing cox2.out.save with cox2.out PASSED ============================================================== make[1]: Leaving directory `/home/userid/Documents/amber10/test' cd rem_gb_2rep && ./Run.rem /bin/rm: No match. Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== cd rem_gb_4rep && ./Run.rem Running multisander version of sander amber10 Total processors = 4 Number of groups = 4 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== cd rem_wat && ./Run.rem /bin/rm: No match. Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== cd rem_hybrid && ./Run.rem /bin/rm: No match. Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== cd sodium && ./Run.sodium Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing md1.o.save with md1.o PASSED ============================================================== cd pheMTI && ./Run.0 diffing out.0.save with out.0 PASSED ============================================================== cd pheMTI && ./Run.1 diffing out.1.save with out.1 PASSED ============================================================== cd pheMTI && ./Run.lambda0 Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing out.lambda0.p0.save with out.lambda0.p0 PASSED ============================================================== cd pheMTI && ./Run.lambda1 Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing out.lambda1.p0.save with out.lambda1.p0 PASSED ============================================================== cd campTI && ./Run.campTI Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing camp.p0.save with camp.p0 PASSED ============================================================== diffing camp.p1.save with camp.p1 PASSED ============================================================== cd softcore && ./Run_sc Running the Softcore potential tests Minimization test DO_PARALLEL set to mpirun -np 4 too many processors for this test, exiting ============================================================ Protein-Ligand complex test Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing restrt.1.save with restrt.1 PASSED ============================================================== Solvation free energy test Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 possible FAILURE: check restrt.0.dif ============================================================== diffing restrt.1.save with restrt.1 possible FAILURE: check restrt.1.dif ============================================================== Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing out2.0.save with out2.0 PASSED ============================================================== diffing out2.1.save with out2.1 PASSED ============================================================== diffing restrt2.0.save with restrt2.0 PASSED ============================================================== diffing restrt2.1.save with restrt2.1 PASSED ============================================================== Dynamic lambda test Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing restrt.1.save with restrt.1 PASSED ============================================================== Restrained complex test Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing out.0.save with out.0 PASSED ============================================================== diffing out.1.save with out.1 PASSED ============================================================== diffing restrt.0.save with restrt.0 PASSED ============================================================== diffing restrt.1.save with restrt.1 PASSED ============================================================== Perturb to nothing test This test needs to be run by hand, using sander.MPI on 1 CPU Soft core test suite complete cd ti_decomp; ./Run.ti_decomp Running multisander version of sander amber10 Total processors = 4 Number of groups = 2 diffing ti_decomp_1.out.save with ti_decomp_1.out PASSED ============================================================== diffing ti_decomp_2.out.save with ti_decomp_2.out PASSED ============================================================== export TESTsanderLES=/home/userid/Documents/amber10/exe/sander.LES.MPI; make test.sander.LES make[1]: Entering directory `/home/userid/Documents/amber10/test' 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_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 ============================================================== make[1]: Leaving directory `/home/userid/Documents/amber10/test' cd neb/neb_gb && ./Run.neb_classical This test case requires a least 8 mpi threads. The number of mpi threads must also be a multiple of 8 and not more than 24. Not running test, exiting..... cd neb/neb_gb_large_system && ./Run.neb_ls_classical This test case requires a least 32 mpi threads. The number of mpi threads must also be a multiple of 32 and not more than 128. Not running test, exiting..... cd ncsu && ./run-parallel.sh >>>>>>> doing 'abmd_ANALYSIS' diffing save/mdout with mdout PASSED ============================================================== diffing save/monitor.txt with monitor.txt PASSED ============================================================== >>>>>>> doing 'abmd_FLOODING' diffing save/mdout with mdout PASSED ============================================================== diffing save/monitor.txt with monitor.txt PASSED ============================================================== diffing umbrella.save.ncdump with umbrella.ncdump PASSED ============================================================== >>>>>>> doing 'abmd_UMBRELLA' diffing save/mdout with mdout PASSED ============================================================== diffing save/monitor.txt with monitor.txt PASSED ============================================================== >>>>>>> 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 'bbmd' diffing save/bbmd.log with bbmd.log PASSED ============================================================== diffing save/mt19937.nc with mt19937.nc PASSED ============================================================== diffing save/bbmd.1.txt with bbmd.1.txt PASSED ============================================================== diffing save/mdout.1 with mdout.1 PASSED ============================================================== diffing save/bbmd.2.txt with bbmd.2.txt PASSED ============================================================== diffing save/mdout.2 with mdout.2 PASSED ============================================================== diffing save/bbmd.3.txt with bbmd.3.txt PASSED ============================================================== diffing save/mdout.3 with mdout.3 PASSED ============================================================== diffing save/bbmd.4.txt with bbmd.4.txt PASSED ============================================================== diffing save/mdout.4 with mdout.4 PASSED ============================================================== diffing umbrella.1.save.ncdump with umbrella.1.ncdump PASSED ============================================================== diffing umbrella.2.save.ncdump with umbrella.2.ncdump PASSED ============================================================== diffing umbrella.3.save.ncdump with umbrella.3.ncdump PASSED ============================================================== >>>>>>> doing 'abremd' diffing save/rem.log with rem.log PASSED ============================================================== diffing save/ncsu-abmd.log with ncsu-abmd.log PASSED ============================================================== diffing save/abmd.1.txt with abmd.1.txt PASSED ============================================================== diffing save/mdout.1 with mdout.1 PASSED ============================================================== diffing save/abmd.2.txt with abmd.2.txt PASSED ============================================================== diffing save/mdout.2 with mdout.2 PASSED ============================================================== diffing save/abmd.3.txt with abmd.3.txt PASSED ============================================================== diffing save/mdout.3 with mdout.3 PASSED ============================================================== diffing save/abmd.4.txt with abmd.4.txt PASSED ============================================================== diffing save/mdout.4 with mdout.4 PASSED ============================================================== diffing umbrella.1.save.ncdump with umbrella.1.ncdump PASSED ============================================================== diffing umbrella.2.save.ncdump with umbrella.2.ncdump PASSED ============================================================== diffing umbrella.3.save.ncdump with umbrella.3.ncdump PASSED ============================================================== diffing umbrella.4.save.ncdump with umbrella.4.ncdump PASSED ============================================================== >>>>>>> doing 'mwabmd' diffing save/abmd.1.txt with abmd.1.txt PASSED ============================================================== diffing save/mdout.1 with mdout.1 PASSED ============================================================== diffing save/abmd.2.txt with abmd.2.txt PASSED ============================================================== diffing save/mdout.2 with mdout.2 PASSED ============================================================== diffing save/abmd.3.txt with abmd.3.txt PASSED ============================================================== diffing save/mdout.3 with mdout.3 PASSED ============================================================== diffing save/abmd.4.txt with abmd.4.txt PASSED ============================================================== diffing save/mdout.4 with mdout.4 PASSED ============================================================== diffing umbrella.1.save.ncdump with umbrella.1.ncdump PASSED ============================================================== diffing umbrella.2.save.ncdump with umbrella.2.ncdump PASSED ============================================================== diffing umbrella.3.save.ncdump with umbrella.3.ncdump PASSED ============================================================== diffing umbrella.4.save.ncdump with umbrella.4.ncdump PASSED ============================================================== >>>>>>> doing 'premd' diffing save/rem.log with rem.log PASSED ============================================================== diffing save/ncsu-pmd.log with ncsu-pmd.log PASSED ============================================================== diffing save/pmd.1.txt with pmd.1.txt PASSED ============================================================== diffing save/mdout.1 with mdout.1 PASSED ============================================================== diffing save/pmd.2.txt with pmd.2.txt PASSED ============================================================== diffing save/mdout.2 with mdout.2 PASSED ============================================================== diffing save/pmd.3.txt with pmd.3.txt PASSED ============================================================== diffing save/mdout.3 with mdout.3 PASSED ============================================================== diffing save/pmd.4.txt with pmd.4.txt PASSED ============================================================== diffing save/mdout.4 with mdout.4 PASSED ============================================================== export TESTsander=/home/userid/Documents/amber10/exe/sander.LES.MPI; make test.sander.PIMD.partial make[1]: Entering directory `/home/userid/Documents/amber10/test' cd PIMD/part_pimd_water && ./Run.pimd This test not set up for parallel cannot run in parallel with #residues < #pes cd PIMD/part_nmpimd_water && ./Run.nmpimd This test not set up for parallel cannot run in parallel with #residues < #pes 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 This test not set up for parallel cannot run in parallel with #residues < #pes make[1]: Leaving directory `/home/userid/Documents/amber10/test' cd PIMD/full_cmd_water/equilib && ./Run.full_cmd Testing Centroid MD diffing cmd.out.save with cmd.out PASSED ============================================================== diffing cmd_bead1.out.save with cmd_bead1.out PASSED ============================================================== diffing cmd_bead2.out.save with cmd_bead2.out PASSED ============================================================== diffing cmd_bead3.out.save with cmd_bead3.out PASSED ============================================================== diffing cmd_bead4.out.save with cmd_bead4.out PASSED ============================================================== cd PIMD/full_cmd_water/start && ./Run.full_cmd Testing Centroid MD diffing cmd.out.save with cmd.out PASSED ============================================================== diffing cmd_bead1.out.save with cmd_bead1.out PASSED ============================================================== diffing cmd_bead2.out.save with cmd_bead2.out PASSED ============================================================== diffing cmd_bead3.out.save with cmd_bead3.out PASSED ============================================================== diffing cmd_bead4.out.save with cmd_bead4.out PASSED ============================================================== cd PIMD/full_cmd_water/restart && ./Run.full_cmd Testing Centroid MD diffing cmd.out.save with cmd.out PASSED ============================================================== diffing cmd_bead1.out.save with cmd_bead1.out PASSED ============================================================== diffing cmd_bead2.out.save with cmd_bead2.out PASSED ============================================================== diffing cmd_bead3.out.save with cmd_bead3.out PASSED ============================================================== diffing cmd_bead4.out.save with cmd_bead4.out PASSED ============================================================== cd PIMD/full_nmpimd_water && ./Run.full_pimd Testing Normal Mode PIMD diffing nmpimd.out.save with nmpimd.out PASSED ============================================================== cd PIMD/full_pimd_amoeba && ./Run.full_pimd_amoeba Testing PIMD with amoeba force field diffing pimd_amoeba.out.save with pimd_amoeba.out PASSED ============================================================== cd PIMD/full_pimd_ln_water && ./Run.full_pimd_ln Testing PIMD with langevin dynamics diffing pimd_ln.out.save with pimd_ln.out PASSED ============================================================== cd PIMD/full_pimd_nhc_water && ./Run.full_pimd_nhc Testing PIMD with Nose-Hoover-Chain thermostat diffing pimd_nhc.out.save with pimd_nhc.out PASSED ============================================================== cd PIMD/full_pimd_ntp_water && ./Run.full_pimd_ntp Testing constant pressure PIMD diffing pimd_ntp.out.save with pimd_ntp.out PASSED ============================================================== diffing NHC.dat.save with NHC.dat PASSED ============================================================== cd PIMD/full_rpmd_water && ./Run.full_rpmd Testing RPMD diffing rpmd.out.save with rpmd.out PASSED ============================================================== cd ti_mass/pentadiene && ./Run.pentadiene DO_PARALLEL set to mpirun -np 4 This test can be run only with two processes, exiting... Finished parallel test suite for the MM portions of Amber 10. To test QM/MM, type 'make test.parallel.QMMM' To test EVB, type 'make test.parallel.EVB'