[gmx-users] Failed tests, need help in troubleshooting
Cameron Fletcher (CF)
circumflex at disroot.org
Mon Apr 22 09:24:06 CEST 2019
Hello,
I have installed gromacs 2019.1 on CentOS 7.6 .
While running regressions tests 2019.1 certain tests are failing with
errors.
I have attached list of some failed tests.
Since I am using gcc compilers and openmpi from openhpc repositories
the below command was used for cmake.
cmake .. -DCMAKE_C_COMPILER=/opt/ohpc/pub/compiler/gcc/7.3.0/bin/gcc
-DCMAKE_CXX_COMPILER=/opt/ohpc/pub/compiler/gcc/7.3.0/bin/c++
-DGMX_BUILD_OWN_FFTW=ON -DGMX_MPI=on -DGMX_GPU=on -DGMX_USE_OPENCL=on
cmake version: 3.13.4
gcc version: 7.3.0
openmpi3 version: 3.1.0
What should I be doing further for more troubleshooting.
--
CF
-------------- next part --------------
Testing dd121 . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/dd121 gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/dd121 gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in dd121 for dd121
--
Testing nbnxn-free-energy . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-free-energy gmx_mpi mdrun -notunepme >mdrun.out 2>&1
gmx_mpi check -e ./reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err
gmx_mpi check -f ./reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err
FAILED. Check checkpot.out (26 errors), checkforce.out (1131 errors) file(s) in nbnxn-free-energy for nbnxn-free-energy
--
!
Unknown Error: box[ 1] ( 0.00000e+00 2.46920e+00 0.00000e+00) - ( 0.00000e+00 2.47227e+00 0.00000e+00)
!
Unknown Error: box[ 2] ( 0.00000e+00 0.00000e+00 2.46920e+00) - ( 0.00000e+00 0.00000e+00 2.47227e+00)
!
FAILED. Check checkpot.out (33 errors), checkforce.out (1185 errors) file(s) in nbnxn-free-energy-vv for nbnxn-free-energy-vv
Testing nbnxn-ljpme-geometric . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-ljpme-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-ljpme-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn-ljpme-geometric for nbnxn-ljpme-geometric
--
Testing nbnxn-vdw-force-switch . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-force-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-force-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn-vdw-force-switch for nbnxn-vdw-force-switch
Testing nbnxn-vdw-potential-switch . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-potential-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-potential-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn-vdw-potential-switch for nbnxn-vdw-potential-switch
Testing nbnxn-vdw-potential-switch-argon . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-potential-switch-argon gmx_mpi mdrun -notunepme >mdrun.out 2>&1
gmx_mpi check -e ./reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err
gmx_mpi check -f ./reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err
FAILED. Check checkpot.out (6 errors), checkforce.out (58 errors) file(s) in nbnxn-vdw-potential-switch-argon for nbnxn-vdw-potential-switch-argon
Testing nbnxn_pme . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_pme for nbnxn_pme
Testing nbnxn_pme_order5 . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme_order5 gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme_order5 gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_pme_order5 for nbnxn_pme_order5
Testing nbnxn_pme_order6 . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme_order6 gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme_order6 gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_pme_order6 for nbnxn_pme_order6
Testing nbnxn_rf . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_rf gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_rf gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_rf for nbnxn_rf
--
Testing nbnxn_vsite . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_vsite gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_vsite gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_vsite for nbnxn_vsite
Testing octahedron . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/octahedron gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/octahedron gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in octahedron for octahedron
Testing orientation-restraints . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 1 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/orientation-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 1 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/orientation-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in orientation-restraints for orientation-restraints
--
Testing dd121 . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/dd121 gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/dd121 gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in dd121 for dd121
--
!
Unknown Error: box[ 1] ( 0.00000e+00 2.46918e+00 0.00000e+00) - ( 0.00000e+00 2.46734e+00 0.00000e+00)
!
Unknown Error: box[ 2] ( 0.00000e+00 0.00000e+00 2.46918e+00) - ( 0.00000e+00 0.00000e+00 2.46734e+00)
!
FAILED. Check checkpot.out (33 errors), checkforce.out (1242 errors) file(s) in nbnxn-free-energy for nbnxn-free-energy
Testing nbnxn-free-energy-vv . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-free-energy-vv gmx_mpi mdrun -notunepme >mdrun.out 2>&1
gmx_mpi check -e ./reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err
gmx_mpi check -f ./reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err
FAILED. Check checkpot.out (28 errors), checkforce.out (1117 errors) file(s) in nbnxn-free-energy-vv for nbnxn-free-energy-vv
Testing nbnxn-ljpme-geometric . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-ljpme-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-ljpme-geometric gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn-ljpme-geometric for nbnxn-ljpme-geometric
--
Testing nbnxn-vdw-force-switch . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-force-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-force-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn-vdw-force-switch for nbnxn-vdw-force-switch
Testing nbnxn-vdw-potential-switch . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-potential-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-potential-switch gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn-vdw-potential-switch for nbnxn-vdw-potential-switch
Testing nbnxn-vdw-potential-switch-argon . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn-vdw-potential-switch-argon gmx_mpi mdrun -notunepme >mdrun.out 2>&1
gmx_mpi check -e ./reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err
gmx_mpi check -f ./reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err
FAILED. Check checkpot.out (6 errors), checkforce.out (52 errors) file(s) in nbnxn-vdw-potential-switch-argon for nbnxn-vdw-potential-switch-argon
Testing nbnxn_pme . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_pme for nbnxn_pme
Testing nbnxn_pme_order5 . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme_order5 gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme_order5 gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_pme_order5 for nbnxn_pme_order5
Testing nbnxn_pme_order6 . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme_order6 gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_pme_order6 gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_pme_order6 for nbnxn_pme_order6
Testing nbnxn_rf . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_rf gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_rf gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_rf for nbnxn_rf
--
Testing nbnxn_vsite . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_vsite gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/nbnxn_vsite gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in nbnxn_vsite for nbnxn_vsite
Testing octahedron . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/octahedron gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/octahedron gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in octahedron for octahedron
Testing orientation-restraints . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 1 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/orientation-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 1 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/orientation-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in orientation-restraints for orientation-restraints
Testing position-restraints . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/position-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/position-restraints gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in position-restraints for position-restraints
Testing pull_constraint . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 -n ./index >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/pull_constraint gmx_mpi mdrun -notunepme >mdrun.out 2>&1
gmx_mpi check -e ./reference_s.edr -e2 ener.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err
gmx_mpi check -f ./reference_s.trr -f2 traj.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err
FAILED. Check checkpot.out (63 errors), checkforce.out (11521 errors) file(s) in pull_constraint for pull_constraint
Testing pull_cylinder . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 -n ./index >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/pull_cylinder gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/pull_cylinder gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in pull_cylinder for pull_cylinder
--
Testing swap_x . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 -n ./index >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/swap_x gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/swap_x gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in swap_x for swap_x
Testing swap_y . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 -n ./index >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/swap_y gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/swap_y gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in swap_y for swap_y
Testing swap_z . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 -n ./index >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/swap_z gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/swap_z gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in swap_z for swap_z
--
Testing tip4p_continue . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/complex/tip4p_continue gmx_mpi mdrun -notunepme -cpi ./continue -noappend >mdrun.out 2>&1
gmx_mpi check -e ./reference_s.edr -e2 ener.part0002.edr -tol 0.001 -abstol 0.05 -lastener Potential >checkpot.out 2>checkpot.err
gmx_mpi check -f ./reference_s.trr -f2 traj.part0002.trr -tol 0.001 -abstol 0.05 >checkforce.out 2>checkforce.err
FAILED. Check checkpot.out (63 errors), checkforce.out (589 errors) file(s) in tip4p_continue for tip4p_continue
--
21 out of 51 complex tests FAILED
--
Testing expanded . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/freeenergy/expanded gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/freeenergy/expanded gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in expanded for expanded
--
Testing transformAtoB . . . gmx_mpi grompp -f ./grompp.mdp -c ./conf -r ./conf -p ./topol -maxwarn 10 >grompp.out 2>grompp.err
gmx_mpi check -s1 ./reference_s.tpr -s2 topol.tpr -tol 0.0001 -abstol 0.001 >checktpr.out 2>checktpr.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/freeenergy/transformAtoB gmx_mpi mdrun -notunepme >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/freeenergy/transformAtoB gmx_mpi mdrun -notunepme >mdrun.out 2>&1' was -1
FAILED. Check mdrun.out, md.log file(s) in transformAtoB for transformAtoB
--
2 out of 10 freeenergy tests FAILED
--
Testing flooding2 . . .
gmx_mpi grompp -maxwarn 1 >grompp.out 2>grompp.err
mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/essentialdynamics/flooding2 gmx_mpi mdrun -ei sam.edi -eo flooding2.xvg >mdrun.out 2>&1
Abnormal return value for 'mpirun -np 2 -wdir /home/zahoor/Downloads/regressiontests-2019.1/essentialdynamics/flooding2 gmx_mpi mdrun -ei sam.edi -eo flooding2.xvg >mdrun.out 2>&1' was -1
Essential dynamics tests FAILED with 1 errors!
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