cd cuda && make -k test.pmemd.cuda GPU_ID=-1 PREC_MODEL=SPDP make[1]: Entering directory `/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda' ------------------------------------ Running CUDA Implicit solvent tests. Precision Model = SPDP GPU_ID = -1 ------------------------------------ cd gb_ala3/ && ./Run.igb1_ntc1_min -1 SPDP netcdf.mod diffing igb1_ntc1_min.out.GPU_SPDP with igb1_ntc1_min.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb1_ntc1 -1 SPDP netcdf.mod diffing irest1_ntt0_igb1_ntc1.out.GPU_SPDP with irest1_ntt0_igb1_ntc1.out PASSED ============================================================== diffing irest1_ntt0_igb1_ntc1.rst.GPU_SPDP with irest1_ntt0_igb1_ntc1.rst PASSED ============================================================== diffing irest1_ntt0_igb1_ntc1.mdcrd.GPU_SPDP with irest1_ntt0_igb1_ntc1.mdcrd PASSED ============================================================== cd gb_ala3/ && ./Run.irest0_ntt0_igb1_ntc1_hotstart -1 SPDP netcdf.mod diffing irest0_ntt0_igb1_ntc1_hotstart.out.GPU_SPDP with irest0_ntt0_igb1_ntc1_hotstart.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest0_ntt0_igb1_ntc1_coldstart -1 SPDP netcdf.mod diffing irest0_ntt0_igb1_ntc1_coldstart.out.GPU_SPDP with irest0_ntt0_igb1_ntc1_coldstart.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb1_ntc2 -1 SPDP netcdf.mod diffing irest1_ntt0_igb1_ntc2.out.GPU_SPDP with irest1_ntt0_igb1_ntc2.out PASSED ============================================================== diffing irest1_ntt0_igb1_ntc2.rst.GPU_SPDP with irest1_ntt0_igb1_ntc2.rst PASSED ============================================================== diffing irest1_ntt0_igb1_ntc2.mdcrd.GPU_SPDP with irest1_ntt0_igb1_ntc2.mdcrd PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb2_ntc1 -1 SPDP netcdf.mod diffing irest1_ntt0_igb2_ntc1.out.GPU_SPDP with irest1_ntt0_igb2_ntc1.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb2_ntc2 -1 SPDP netcdf.mod diffing irest1_ntt0_igb2_ntc2.out.GPU_SPDP with irest1_ntt0_igb2_ntc2.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc1 -1 SPDP netcdf.mod diffing irest1_ntt0_igb5_ntc1.out.GPU_SPDP with irest1_ntt0_igb5_ntc1.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2 -1 SPDP netcdf.mod diffing irest1_ntt0_igb5_ntc2.out.GPU_SPDP with irest1_ntt0_igb5_ntc2.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_ntr1 -1 SPDP netcdf.mod diffing irest1_ntt0_igb5_ntc2_ntr1.out.GPU_SPDP with irest1_ntt0_igb5_ntc2_ntr1.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_saltcon -1 SPDP netcdf.mod diffing irest1_ntt0_igb5_ntc2_saltcon.out.GPU_SPDP with irest1_ntt0_igb5_ntc2_saltcon.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_rgbmax -1 SPDP netcdf.mod diffing irest1_ntt0_igb5_ntc2_rgbmax.out.GPU_SPDP with irest1_ntt0_igb5_ntc2_rgbmax.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt0_igb5_ntc2_alpb -1 SPDP netcdf.mod diffing irest1_ntt0_igb5_ntc2_alpb.out.GPU_SPDP with irest1_ntt0_igb5_ntc2_alpb.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt1_igb1_ntc2 -1 SPDP netcdf.mod diffing irest1_ntt1_igb1_ntc2.out.GPU_SPDP with irest1_ntt1_igb1_ntc2.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt2_igb1_ntc2 -1 SPDP netcdf.mod diffing irest1_ntt2_igb1_ntc2.out.GPU_SPDP with irest1_ntt2_igb1_ntc2.out PASSED ============================================================== cd gb_ala3/ && ./Run.irest1_ntt3_igb1_ntc2 -1 SPDP netcdf.mod diffing irest1_ntt3_igb1_ntc2.out.GPU_SPDP with irest1_ntt3_igb1_ntc2.out possible FAILURE: check irest1_ntt3_igb1_ntc2.out.dif ============================================================== cd trpcage/ && ./Run_md_trpcage -1 SPDP netcdf.mod diffing trpcage_md.out.GPU_SPDP with trpcage_md.out PASSED ============================================================== cd myoglobin/ && ./Run_md_myoglobin -1 SPDP netcdf.mod diffing myoglobin_md.out.GPU_SPDP with myoglobin_md.out PASSED ============================================================== cd nucleosome/ && ./Run_min.1 -1 SPDP netcdf.mod diffing nucleosome_min.out.GPU_SPDP with nucleosome_min.out possible FAILURE: check nucleosome_min.out.dif ============================================================== cd nucleosome/ && ./Run_md.1 -1 SPDP netcdf.mod diffing nucleosome_md1_ntt1.out.GPU_SPDP with nucleosome_md1_ntt1.out possible FAILURE: check nucleosome_md1_ntt1.out.dif ============================================================== cd nucleosome/ && ./Run_md.2 -1 SPDP netcdf.mod diffing nucleosome_md2_ntt0.out.GPU_SPDP with nucleosome_md2_ntt0.out PASSED ============================================================== cd chamber/dhfr/ && ./Run.dhfr_charmm.md -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_md.GPU_SPDP with mdout.dhfr_charmm_md PASSED ============================================================== cd chamber/dhfr/ && ./Run.dhfr_charmm.min -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_min.GPU_SPDP with mdout.dhfr_charmm_min possible FAILURE: check mdout.dhfr_charmm_min.dif ============================================================== cd chamber/dhfr_cmap/ && ./Run.dhfr_charmm.md -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_md.GPU_SPDP with mdout.dhfr_charmm_md PASSED ============================================================== cd chamber/dhfr_cmap/ && ./Run.dhfr_charmm.min -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_min.GPU_SPDP with mdout.dhfr_charmm_min possible FAILURE: check mdout.dhfr_charmm_min.dif ============================================================== ------------------------------------ Running CUDA Explicit solvent tests. Precision Model = SPDP GPU_ID = -1 ------------------------------------ cd 4096wat/ && ./Run.pure_wat -1 SPDP netcdf.mod diffing mdout.pure_wat.GPU_SPDP with mdout.pure_wat possible FAILURE: check mdout.pure_wat.dif ============================================================== cd 4096wat/ && ./Run.vrand -1 SPDP netcdf.mod diffing mdout.vrand.GPU_SPDP with mdout.vrand PASSED ============================================================== cd 4096wat_oct/ && ./Run.pure_wat_oct_NVE -1 SPDP netcdf.mod diffing mdout.pure_wat_oct_nve.GPU_SPDP with mdout.pure_wat_oct_nve PASSED ============================================================== diffing mdcrd.pure_wat_oct_nve.GPU_SPDP with mdcrd.pure_wat_oct_nve PASSED ============================================================== cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT1 -1 SPDP netcdf.mod diffing mdout.pure_wat_oct_nvt_ntt1.GPU_SPDP with mdout.pure_wat_oct_nvt_ntt1 PASSED ============================================================== diffing mdcrd.pure_wat_oct_nvt_ntt1.GPU_SPDP with mdcrd.pure_wat_oct_nvt_ntt1 PASSED ============================================================== cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT2 -1 SPDP netcdf.mod diffing mdout.pure_wat_oct_nvt_ntt2.GPU_SPDP with mdout.pure_wat_oct_nvt_ntt2 PASSED ============================================================== diffing mdcrd.pure_wat_oct_nvt_ntt2.GPU_SPDP with mdcrd.pure_wat_oct_nvt_ntt2 PASSED ============================================================== cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT3 -1 SPDP netcdf.mod diffing mdout.pure_wat_oct_nvt_ntt3.GPU_SPDP with mdout.pure_wat_oct_nvt_ntt3 PASSED ============================================================== diffing mdcrd.pure_wat_oct_nvt_ntt3.GPU_SPDP with mdcrd.pure_wat_oct_nvt_ntt3 PASSED ============================================================== cd 4096wat_oct/ && ./Run.pure_wat_oct_NPT_NTT1 -1 SPDP netcdf.mod diffing mdout.pure_wat_oct_npt_ntt1.GPU_SPDP with mdout.pure_wat_oct_npt_ntt1 PASSED ============================================================== diffing mdcrd.pure_wat_oct_npt_ntt1.GPU_SPDP with mdcrd.pure_wat_oct_npt_ntt1 PASSED ============================================================== cd jac/ && ./Run.jac -1 SPDP netcdf.mod diffing jac.out.GPU_SPDP with jac.out possible FAILURE: check jac.out.dif ============================================================== cd dhfr/ && ./Run.dhfr -1 SPDP netcdf.mod diffing mdout.dhfr.GPU_SPDP with mdout.dhfr PASSED ============================================================== cd dhfr/ && ./Run.dhfr.ntb2 -1 SPDP netcdf.mod diffing mdout.dhfr.ntb2.GPU_SPDP with mdout.dhfr.ntb2 possible FAILURE: check mdout.dhfr.ntb2.dif ============================================================== cd dhfr/ && ./Run.dhfr.ntb2_ntt1 -1 SPDP netcdf.mod diffing mdout.dhfr.ntb2_ntt1.GPU_SPDP with mdout.dhfr.ntb2_ntt1 possible FAILURE: check mdout.dhfr.ntb2_ntt1.dif ============================================================== cd dhfr/ && ./Run.dhfr.ntb2_ntt3 -1 SPDP netcdf.mod diffing mdout.dhfr.ntb2_ntt3.GPU_SPDP with mdout.dhfr.ntb2_ntt3 possible FAILURE: check mdout.dhfr.ntb2_ntt3.dif ============================================================== cd dhfr/ && ./Run.dhfr.min -1 SPDP netcdf.mod diffing mdout.dhfr.min.GPU_SPDP with mdout.dhfr.min PASSED ============================================================== cd dhfr/ && ./Run.dhfr.noshake -1 SPDP netcdf.mod diffing mdout.dhfr.noshake.GPU_SPDP with mdout.dhfr.noshake PASSED ============================================================== cd chamber/dhfr_pbc/ && ./Run.dhfr_pbc_charmm_noshake.md -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_pbc_noshake_md.GPU_SPDP with mdout.dhfr_charmm_pbc_noshake_md PASSED ============================================================== cd chamber/dhfr_pbc/ && ./Run.dhfr_pbc_charmm_noshake.min -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_pbc_noshake_min.GPU_SPDP with mdout.dhfr_charmm_pbc_noshake_min possible FAILURE: check mdout.dhfr_charmm_pbc_noshake_min.dif ============================================================== cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm.md -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_pbc_md.GPU_SPDP with mdout.dhfr_charmm_pbc_md PASSED ============================================================== cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm.min -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_pbc_min.GPU_SPDP with mdout.dhfr_charmm_pbc_min PASSED ============================================================== cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_noshake.md -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_pbc_noshake_md.GPU_SPDP with mdout.dhfr_charmm_pbc_noshake_md PASSED ============================================================== cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_noshake.min -1 SPDP netcdf.mod diffing mdout.dhfr_charmm_pbc_noshake_min.GPU_SPDP with mdout.dhfr_charmm_pbc_noshake_min possible FAILURE: check mdout.dhfr_charmm_pbc_noshake_min.dif ============================================================== make[1]: Leaving directory `/extra/dock2/VirtualDrugScreening/tools/amber/md/11-1.5.0/test/cuda' 42 file comparisons passed 12 file comparisons failed 0 tests experienced errors