I have installed the GROMACS in Windows Subsystem for Linux - Ubuntu. The simulation is working perfectly on the CPU and I am unable to run it on GPU.
I realized that the GPU is disabled as per the previous info from Ubuntu.
"GROMACS version: 2020.1-Ubuntu-2020.1-1
Precision: single
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: disabled
SIMD instructions: SSE2
FFT library: fftw-3.3.8-sse2-avx
RDTSCP usage: disabled
TNG support: enabled
Hwloc support: hwloc-2.1.0
Tracing support: disabled
C compiler: /usr/bin/cc GNU 9.3.0
C compiler flags: -msse2 -fexcess-precision=fast -funroll-all-loops
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -msse2 -fexcess-precision=fast -funroll-all-loops -fopenmp"
My system configuration of GPU is 'NVIDIA® GeForce RTX™ 3060 Laptop GPU, 115W (140W with Dynamic Boost)6GB GDDR6'
But I am unable to install the GMX in GPU and it is showing an error when I run the following code
'cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=on -DGMX_GPU=CUDA -DMPI_C_COMPILER=mpicc -DGMX_MPI=on'
Kindly guide me how to install the GROMACS in GPU.
Dear Alavala Rajasekhar Reddy
The problem is likely to be the Windows Subsystem for Linux (WSL). Originally it didn't support GPUs, so with the first WSL you just can not use the GPU, independently from the software you want to use.
If this is the case, you have to install WSL2 and then install CUDA on it, before moving on to GROMACS installation and configuration. If you can't install WSL2 for any reason, then you simply won't be able to use the GPU with GROMACS as long as you stick to WSL. In that case, you should do a linux partition or install GROMACS directly on windows.
Nicola
Thank you Nicola and Vishal, I will try these changes in computer.
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