Updating Cuda driver version

User discussions
1

GROMACS version:2021.2
GROMACS modification: Yes/No

I was runnning gromacs on wsl2 with CUDA. I just updated the cuda driver. Now gromacs does not recognise it.
GROMACS version: 2021.2
Verified release checksum is d91a739522d82c53dc47c2276b9ac5fae3b2119283e84e3a1c7bed8ce741fda2
Precision: mixed
Memory model: 64 bit
MPI library: thread_mpi
OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support: CUDA
SIMD instructions: AVX2_256
FFT library: fftw-3.3.8-sse2-avx
RDTSCP usage: enabled
TNG support: enabled
Hwloc support: disabled
Tracing support: disabled
C compiler: /usr/bin/gcc GNU 9.3.0
C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler: /usr/bin/c++ GNU 9.3.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
CUDA compiler: /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2020 NVIDIA Corporation;Built on Wed_Jul_22_19:09:09_PDT_2020;Cuda compilation tools, release 11.0, V11.0.221;Build cuda_11.0_bu.TC445_37.28845127_0
CUDA compiler flags:-std=c++17;-gencode;arch=compute_35,code=sm_35;-gencode;arch=compute_37,code=sm_37;-gencode;arch=compute_50,code=sm_50;-gencode;arch=compute_52,code=sm_52;-gencode;arch=compute_60,code=sm_60;-gencode;arch=compute_61,code=sm_61;-gencode;arch=compute_70,code=sm_70;-gencode;arch=compute_75,code=sm_75;-gencode;arch=compute_80,code=sm_80;-Wno-deprecated-gpu-targets;-gencode;arch=compute_35,code=compute_35;-gencode;arch=compute_53,code=compute_53;-gencode;arch=compute_80,code=compute_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG
CUDA driver: 0.0
CUDA runtime: N/A

Cuda version

±----------------------------------------------------------------------------+
| NVIDIA-SMI 462.31 Driver Version: 462.31 CUDA Version: 11.2 |
|-------------------------------±---------------------±---------------------+
| GPU Name TCC/WDDM | Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|===============================+======================+======================|
| 0 GeForce RTX 2060 WDDM | 00000000:01:00.0 Off | N/A |
| N/A 32C P8 9W / N/A | 164MiB / 6144MiB | 0% Default |
| | | N/A |
±------------------------------±---------------------±---------------------+

±----------------------------------------------------------------------------+
| Processes: |
| GPU GI CI PID Type Process name GPU Memory |
| ID ID Usage |
|=============================================================================|
| No running processes found |
±----------------------------------------------------------------------------+

Any suggestion how to fix it?

Thank you
Best Regards

Veeru

2

You will have to recompile GROMACS as the current install version will be looking for the CUDA version previously installed.

3

If you only updated the CUDA driver you do not need to recompile GROMACS as it links against the runtime not the driver. However, if you have reinstalled the whole CUDA toolkit and removed the old installation (which could lead to the CUDA runtime missing as shown in the version header) you will have to recompile.

4

I have problem like:

cufftPlanMany R2C plan failure (error code 5)

and read it says I have to update CUDA, my cuda version is like this:
CUDA driver: 12.50
CUDA runtime: 11.50

I have to revome cuda ? and install new one? I get updated from Nvidia developer and installed it but nothing changed? because of what? first remove cuda? after removing cuda I have to install GROMACS from cmake command again?