Gromacs Installation with GPU

[prem]

GROMACS version:2019-6
GROMACS modification: Yes/No
I have nvidia 1080ti 11GB GPU, i7 8700k 6 core processor. I have installed cuda toolkit and cmake but I am unable to install gromacs. I am getting error …

CMake Error at cmake/gmxManageNvccConfig.cmake:192 (message):
NVCC/C++ compiler combination does not seem to be supported. CUDA
frequently does not support the latest versions of the host compiler, so
you might want to try an earlier C++ compiler version and make sure your
CUDA compiler and driver are as recent as possible.
Call Stack (most recent call first):
cmake/gmxManageGPU.cmake:204 (include)
CMakeLists.txt:590 (gmx_gpu_setup)

Kindly provide solution step by step method for GROMACS installation.

[Subin]

@prem

1080ti 11GB GPU, i7 8700k 6 core processor. I have installed cuda toolkit and cmake but I am unable to install gromacs. I am getting error …

CMake Error at cmake/gmxManageNvccConfig.cmake:192 (message):
NVCC/C++ compiler combination does not seem to be supported. CUDA
frequently does not support the latest versions of the host compiler, so
you might want to try an earlier C++ compiler version and make sure your
CUDA compiler and driver are as recent as possible.
Call Stack (most recent call first):
cmake/gmxManageGPU.cmake:204 (include)
CMakeLists.txt:590 (gmx_gpu_setup)

What is your CUDA version? Gromacs doesn’t support CUDA 11 yet. See this thread:

All atoms have same residue number

GROMACS version:2020.3 GROMACS modification: No Here post your question Hi all, When I minimized my system with gromacs2020.3, every atom in the output gro file has the same (=1) residue number. This caused some problems when I use mdtraj for analysis. My guess is that the renumbering is because I use position restraints on part of the system via restrained.itp. But this was not a problem with gromacs 2019.6 where only atoms in restrained.itp had the same residue number. Is there some fix t…