# Gromacs Installation with GPU Support Error **URL:** \ **Category:** User discussions\ **Created:** [July 5, 2024, 3:26am UTC](https://gromacs.bioexcel.eu/t/gromacs-installation-with-gpu-support-error/9577 "2024-07-05T03:26:24Z")\ **Posts on this page:** 2\ **Page:** 1
**Author:** ![ABC](https://avatars.discourse-cdn.com/v4/letter/a/2bfe46/32.png) [@ABC](https://gromacs.bioexcel.eu/u/ABC)\ **Post date:** [July 5, 2024, 3:26am UTC](https://gromacs.bioexcel.eu/t/gromacs-installation-with-gpu-support-error/9577/1 "2024-07-05T03:26:24Z")
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 sec_proc (85 tests) IntegrationTest = 238.51 sec_proc (28 tests) MpiTest = 271.15 sec_proc (21 tests) QuickGpuTest = 64.80 sec_proc (20 tests) SlowGpuTest = 507.85 sec_proc (17 tests) SlowTest = 187.08 sec_proc (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 ---
**Author:** ![ABC](https://avatars.discourse-cdn.com/v4/letter/a/2bfe46/32.png) [@ABC](https://gromacs.bioexcel.eu/u/ABC)\ **Post date:** [July 5, 2024, 3:28am UTC](https://gromacs.bioexcel.eu/t/gromacs-installation-with-gpu-support-error/9577/2 "2024-07-05T03:28:43Z")
In continuation with the earlier post: These are installed Gromacs specification: Executable: /usr/local/gromacs/bin/gmx Data prefix: /usr/local/gromacs Working dir: /home/admin-ai/Downloads/gromacs-2024.2/build-gpu-file Command line: gmx pdb2gmx --version GROMACS version: 2024.2 Precision: mixed Memory model: 64 bit MPI library: thread\_mpi OpenMP support: enabled (GMX\_OPENMP\_MAX\_THREADS = 128) GPU support: CUDA NBNxM GPU setup: super-cluster 2x2x2 / cluster 8 SIMD instructions: AVX2\_256 CPU FFT library: fftw-3.3.8-sse2-avx GPU FFT library: cuFFT Multi-GPU FFT: none RDTSCP usage: enabled TNG support: enabled Hwloc support: disabled Tracing support: disabled C compiler: /usr/bin/cc GNU 11.4.0 C compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -O3 -DNDEBUG C++ compiler: /usr/bin/c++ GNU 11.4.0 C++ compiler flags: -fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG BLAS library: Internal LAPACK library: Internal CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2024 NVIDIA Corporation;Built on Thu\_Jun\_\_6\_02:18:23\_PDT\_2024;Cuda compilation tools, release 12.5, V12.5.82;Build cuda\_12.5.r12.5/compiler.34385749\_0 CUDA compiler flags:-std=c++17;–generate-code=arch=compute\_50,code=sm\_50;–generate-code=arch=compute\_52,code=sm\_52;–generate-code=arch=compute\_60,code=sm\_60;–generate-code=arch=compute\_61,code=sm\_61;–generate-code=arch=compute\_70,code=sm\_70;–generate-code=arch=compute\_75,code=sm\_75;–generate-code=arch=compute\_80,code=sm\_80;–generate-code=arch=compute\_86,code=sm\_86;–generate-code=arch=compute\_89,code=sm\_89;–generate-code=arch=compute\_90,code=sm\_90;-Wno-deprecated-gpu-targets;–generate-code=arch=compute\_53,code=sm\_53;–generate-code=arch=compute\_80,code=sm\_80;-use\_fast\_math;-Xptxas;-warn-double-usage;-Xptxas;-Werror;-D\_FORCE\_INLINES;-Xcompiler;-fopenmp;-fexcess-precision=fast -funroll-all-loops -mavx2 -mfma -Wno-missing-field-initializers -Wno-cast-function-type-strict -fopenmp -O3 -DNDEBUG CUDA driver: 12.20 CUDA runtime: 12.50