Hello,
I have the fresh GROMACS and its regression tests clones. I compiled GROMACS using inetmpi, 2021.4 version.
But all regressiontests/complex failed.
96/97 Test #96: regressiontests/complex ...............***Failed 65.17 sec
Will test on 8 MPI ranks (if possible)
Will test using executable suffix _mpi
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/acetonitrilRF/reference_s.tpr. Check files in acetonitrilRF for acetonitrilRF
FAILED. Check checktpr.out, checktpr.err file(s) in acetonitrilRF for acetonitrilRF
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/aminoacids/reference_s.tpr. Check files in aminoacids for aminoacids
FAILED. Check checktpr.out, checktpr.err file(s) in aminoacids for aminoacids
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/argon/reference_s.tpr. Check files in argon for argon
FAILED. Check checktpr.out, checktpr.err file(s) in argon for argon
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/butane/reference_s.tpr. Check files in butane for butane
FAILED. Check checktpr.out, checktpr.err file(s) in butane for butane
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/cbt/reference_s.tpr. Check files in cbt for cbt
FAILED. Check checktpr.out, checktpr.err file(s) in cbt for cbt
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/dd121/reference_s.tpr. Check files in dd121 for dd121
FAILED. Check checktpr.out, checktpr.err file(s) in dd121 for dd121
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/dec+water/reference_s.tpr. Check files in dec+water for dec+water
FAILED. Check checktpr.out, checktpr.err file(s) in dec+water for dec+water
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/distance_restraints/reference_s.tpr. Check files in distance_restraints for distance_restraints
FAILED. Check checktpr.out, checktpr.err file(s) in distance_restraints for distance_restraints
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/ethyleenglycol/reference_s.tpr. Check files in ethyleenglycol for ethyleenglycol
FAILED. Check checktpr.out, checktpr.err file(s) in ethyleenglycol for ethyleenglycol
topol.tpr file different from /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/field/reference_s.tpr. Check files in field for field
FAILED. Check checktpr.out, checktpr.err file(s) in field for field
looking into one checktpr.err file:
:-) GROMACS - gmx check, 2027.0-dev-20251220-5208be5 (-:
Executable: /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs/build_intelmpi_mkl/bin/gmx_mpi
Data prefix: /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs (source tree)
Working dir: /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs/build_intelmpi_mkl/tests/complex/aminoacids
Command line:
gmx_mpi check -s1 /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/aminoacids/reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001
Note: When comparing run input files, default tolerances are reduced.
Reading file /zfs/scratch/HybriLITWorkshop2025/milias/software/gromacs/git_cloned/gromacs-regressiontests/complex/aminoacids/reference_s.tpr, VERSION 2023.5-dev-20240306-e21277b456 (single precision)
Note: file tpx version 129, software tpx version 138
Reading file topol.tpr, VERSION 2027.0-dev-20251220-5208be5 (single precision)
Thanx for Using GROMACS - Have a Nice Day