# Gromacs 2021.4 installation, make check fails at regression/complex tests **URL:** \ **Category:** User discussions\ **Tags:** installation-error\ **Created:** [December 28, 2021, 1:40pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2021-4-installation-make-check-fails-at-regression-complex-tests/3372 "2021-12-28T13:40:35Z")\ **Posts on this page:** 1\ **Page:** 1
**Author:** ![kevin](https://avatars.discourse-cdn.com/v4/letter/k/2acd7d/32.png) [@kevin](https://gromacs.bioexcel.eu/u/kevin)\ **Post date:** [December 28, 2021, 1:40pm UTC](https://gromacs.bioexcel.eu/t/gromacs-2021-4-installation-make-check-fails-at-regression-complex-tests/3372/1 "2021-12-28T13:40:35Z")
GROMACS version:2021.4 GROMACS modification: No Here post your question: make check fails at regression/complex tests The workstation info: gputype=NVIDIA 3080 gpus=4 CPU 96, x86\_64 Thread(s) per core: 2 Core(s) per socket: 24 Socket(s): 2 Softwares: - cmake 3.22.1 - gcc 7.5.0 - openmpi 4.0.1 - cuda 11.5 - python 2.7.5 cmake parameters: cmake … -DGMX\_BUILD\_OWN\_FFTW=ON -DREGRESSIONTEST\_DOWNLOAD=ON -DGMX\_GPU=CUDA -DCUDA\_TOOLKIT\_ROOT\_DIR=/usr/local/cuda-11.5 No errors when removing -DGMX\_GPU=CUDA -DCUDA\_TOOLKIT\_ROOT\_DIR=/usr/local/cuda-11.5 from cmake or conducting GMX\_DISABLE\_GPU\_DETECTION=1 make check. Same error when using 1 gpu during make check. Any suggestions? detailed log: … 68/71 Test #68: regressiontests/complex …\*\*\*Failed 232.26 sec Re-running aminoacids using only CPU-based non-bonded kernels Re-running awh\_multidim using only CPU-based non-bonded kernels Re-running butane using only CPU-based non-bonded kernels Re-running dd121 using only CPU-based non-bonded kernels Abnormal return value for ’ gmx mdrun -ntmpi 1 -notunepme \>mdrun.out 2\>&1’ was 1 Retrying mdrun with better settings… Re-running distance\_restraints using only CPU-based non-bonded kernels Mdrun cannot use the requested (or automatic) number of OpenMP threads, retrying with 8. Abnormal return value for ’ gmx mdrun -ntmpi 1 -notunepme -nb cpu \>mdrun.out 2\>&1’ was 1 Retrying mdrun with better settings… Re-running ethyleenglycol using only CPU-based non-bonded kernels Re-running field using only CPU-based non-bonded kernels Re-running nacl using only CPU-based non-bonded kernels Re-running nbnxn-free-energy using only CPU-based non-bonded kernels 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-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-potential-switch using only CPU-based non-bonded kernels Re-running nbnxn-vdw-potential-switch-argon using only CPU-based non-bonded kernels Re-running nbnxn\_pme using only CPU-based non-bonded kernels Re-running nbnxn\_pme\_order5 using only CPU-based non-bonded kernels Re-running nbnxn\_pme\_order6 using only CPU-based non-bonded kernels Re-running nbnxn\_rf using only CPU-based non-bonded kernels Re-running nbnxn\_rzero using only CPU-based non-bonded kernels Mdrun was not able to distribute the requested non-bonded tasks to the available GPUs. Will try again with following task assignment ! Abnormal return value for ’ gmx mdrun -ntmpi 6 -notunepme \>mdrun.out 2\>&1’ was -1 FAILED. Check mdrun.out, md.log file(s) in nbnxn\_vsite for nbnxn\_vsite Re-running nst\_mismatch using only CPU-based non-bonded kernels Re-running octahedron using only CPU-based non-bonded kernels Abnormal return value for ’ gmx mdrun -ntmpi 1 -notunepme \>mdrun.out 2\>&1’ was 1 Retrying mdrun with better settings… Re-running orientation-restraints using only CPU-based non-bonded kernels Mdrun cannot use the requested (or automatic) number of OpenMP threads, retrying with 8. Abnormal return value for ’ gmx mdrun -ntmpi 1 -notunepme -nb cpu \>mdrun.out 2\>&1’ was 1 Retrying mdrun with better settings… Re-running position-restraints using only CPU-based non-bonded kernels Re-running pr-vrescale using only CPU-based non-bonded kernels 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\_geometry\_angle using only CPU-based non-bonded kernels Re-running pull\_geometry\_angle-axis using only CPU-based non-bonded kernels Re-running pull\_geometry\_dihedral using only CPU-based non-bonded kernels Abnormal return value for ’ gmx mdrun -ntmpi 1 -notunepme \>mdrun.out 2\>&1’ was 1 Retrying mdrun with better settings… Re-running sw using only CPU-based non-bonded kernels Mdrun cannot use the requested (or automatic) number of OpenMP threads, retrying with 8. Abnormal return value for ’ gmx mdrun -ntmpi 1 -notunepme -nb cpu \>mdrun.out 2\>&1’ was 1 Retrying mdrun with better settings… 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 walls using only CPU-based non-bonded kernels 1 out of 87 complex tests FAILED ``` Start 69: regressiontests/freeenergy ``` 69/71 Test #69: regressiontests/freeenergy … Passed 74.92 sec Start 70: regressiontests/rotation 70/71 Test #70: regressiontests/rotation … Passed 20.14 sec Start 71: regressiontests/essentialdynamics 71/71 Test #71: regressiontests/essentialdynamics … Passed 16.90 sec 99% tests passed, 1 tests failed out of 71