GROMACS version: 2024.2
GROMACS modification: GPU CUDA Supported
Hi all,
I have tried to install the GROMACS software using GPU Support.
Out of 90 Tests, 89 were sucessful, 1 failed (#88 regressiontests/complex).
Is it okay to run the installation with this particular failed test or will it be inaccurate to run this installation without fixing this installation.
Thank you.
88/90 Test #88: regressiontests/complex …***Failed 115.61 sec
topol.tpr file different from /home/admin-ai/Downloads/regressiontests-2024/complex/aminoacids/reference_s.tpr. Check files in aminoacids for aminoacids
FAILED. Check checktpr.out, checktpr.err file(s) in aminoacids for aminoacids
Re-running awh_multidim using only CPU-based non-bonded kernels
Re-running awh_multidim using CPU-based update
Re-running butane using only CPU-based non-bonded kernels
Re-running butane using CPU-based update
Re-running dd121 using only CPU-based non-bonded kernels
Re-running distance_restraints using only CPU-based non-bonded kernels
Re-running distance_restraints using CPU-based update
Re-running ethyleenglycol using only CPU-based non-bonded kernels
Re-running ethyleenglycol using CPU-based update
Re-running field using only CPU-based non-bonded kernels
Re-running field using CPU-based update
Re-running nacl using only CPU-based non-bonded kernels
Re-running nacl using CPU-based update
Re-running nbnxn-free-energy using only CPU-based non-bonded kernels
Re-running nbnxn-free-energy using CPU-based update
Re-running nbnxn-free-energy-vv using only CPU-based non-bonded kernels
Re-running nbnxn-ljpme-geometric using only CPU-based non-bonded kernels
Re-running nbnxn-ljpme-geometric using CPU-based update
Re-running nbnxn-ljpme-LB using only CPU-based non-bonded kernels
Re-running nbnxn-ljpme-LB-geometric using only CPU-based non-bonded kernels
Re-running nbnxn-vdw-force-switch using only CPU-based non-bonded kernels
Re-running nbnxn-vdw-force-switch using CPU-based update
Re-running nbnxn-vdw-potential-switch using only CPU-based non-bonded kernels
Re-running nbnxn-vdw-potential-switch using CPU-based update
Re-running nbnxn-vdw-potential-switch-argon using only CPU-based non-bonded kernels
Re-running nbnxn-vdw-potential-switch-argon using CPU-based update
Re-running nbnxn_pme using only CPU-based non-bonded kernels
Re-running nbnxn_pme using CPU-based update
Re-running nbnxn_pme_order5 using only CPU-based non-bonded kernels
Re-running nbnxn_pme_order5 using CPU-based update
Re-running nbnxn_pme_order6 using only CPU-based non-bonded kernels
Re-running nbnxn_pme_order6 using CPU-based update
Re-running nbnxn_rf using only CPU-based non-bonded kernels
Re-running nbnxn_rf using CPU-based update
Re-running nbnxn_rzero using only CPU-based non-bonded kernels
Re-running nbnxn_rzero using CPU-based update
Re-running nbnxn_vsite using only CPU-based non-bonded kernels
Re-running nst_mismatch using only CPU-based non-bonded kernels
Re-running nst_mismatch using CPU-based update
topol.tpr file different from /home/admin-ai/Downloads/regressiontests-2024/complex/octahedron/reference_s.tpr. Check files in octahedron for octahedron
FAILED. Check checktpr.out, checktpr.err file(s) in octahedron for octahedron
Re-running orientation-restraints using only CPU-based non-bonded kernels
topol.tpr file different from /home/admin-ai/Downloads/regressiontests-2024/complex/position-restraints/reference_s.tpr. Check files in position-restraints for position-restraints
FAILED. Check checktpr.out, checktpr.err file(s) in position-restraints for position-restraints
Re-running pr-vrescale using only CPU-based non-bonded kernels
Re-running pr-vrescale using CPU-based update
Re-running pull_constraint using only CPU-based non-bonded kernels
Re-running pull_cylinder using only CPU-based non-bonded kernels
Re-running pull_cylinder using CPU-based update
Re-running pull_geometry_angle using only CPU-based non-bonded kernels
Re-running pull_geometry_angle using CPU-based update
Re-running pull_geometry_angle-axis using only CPU-based non-bonded kernels
Re-running pull_geometry_angle-axis using CPU-based update
Re-running pull_geometry_dihedral using only CPU-based non-bonded kernels
Re-running pull_geometry_dihedral using CPU-based update
Re-running sw using only CPU-based non-bonded kernels
Re-running swap_x using only CPU-based non-bonded kernels
Re-running swap_y using only CPU-based non-bonded kernels
Re-running swap_z using only CPU-based non-bonded kernels
Re-running tip4p using only CPU-based non-bonded kernels
Re-running tip4pflex using only CPU-based non-bonded kernels
Re-running urea using only CPU-based non-bonded kernels
Re-running urea using CPU-based update
Re-running walls using only CPU-based non-bonded kernels
Re-running walls using CPU-based update
3 out of 109 complex tests FAILED
Start 89: regressiontests/freeenergy
89/90 Test #89: regressiontests/freeenergy … Passed 35.20 sec
Start 90: regressiontests/essentialdynamics
90/90 Test #90: regressiontests/essentialdynamics … Passed 3.42 sec
99% tests passed, 1 tests failed out of 90
Label Time Summary:
GTest = 428.36 secproc (85 tests)
IntegrationTest = 238.51 secproc (28 tests)
MpiTest = 271.15 secproc (21 tests)
QuickGpuTest = 64.80 secproc (20 tests)
SlowGpuTest = 507.85 secproc (17 tests)
SlowTest = 187.08 secproc (13 tests)
UnitTest = 2.77 sec*proc (44 tests)
Total Test time (real) = 390.97 sec
The following tests FAILED:
88 - regressiontests/complex (Failed)
Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:71: CMakeFiles/run-ctest-nophys] Error 8
make[2]: *** [CMakeFiles/Makefile2:3277: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:3310: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:628: check] Error 2