显然，no GPU is detected意味着你机子里面的GPU没有被正确安装。首先检查一下到底有没有GPU，其次，...
2 compatible GPUs detected in the system, but none will be used.Consider trying GPU acceleration ...
+ RTX 4060 Laptop笔记本PC。他此前一直使用的是在该笔记本PC上通过WSL安装的LAMMPS，GPU加速包是“GPU...
/usr/local/gromacs-5.0.2/build2# cmake .. -DGMX_BUILD_OWN_FFTW=OFF -DGMX_GPU=OFF -DG...
However, after running the benchmarks, the performance results were almost identical, with no significant improvement. Ideally, The GROMACS version built with OneAPI should outperform the one built with OpenMPI. Note that I only used the Intel CPUs, without any GPU support. CPU info: [root...
由于本次不考虑 GPU 加速,相关内容就不写了。 GROMACS 在安装过程中可以通过开启-DGMX_BUILD_OWN_FFTW=ON自动下载编译 FFTW,因此只通过apt安装了 GNU 编译器、 OpenBLAS 与 CMake。 debian@revyos-pioneer-port:~$ gcc -v Using built-in specs.
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking. - gromacs/CMakeLists.txt at main · wahello/gromacs
-- Number of NVIDIA GPUs detected: 5 -- Found CUDA: /usr/local/cuda (found suitable version "10.1", minimum required is "7.0") -- Found OpenMP_C: -fopenmp (found version "3.1") -- Found OpenMP_CXX: -fopenmp (found version "3.1") ...
Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors --- I also notice this in the log file: CUDA compiler: /home/sof...
no –don't do residue renumbering. In case a collision is detected, a warning will be written but renumbering will not take place. Using this option is dangerous as residues cannot be uniquely identified! If residue number collisions are present, pairwise forces of residues with the same resid...