Does anyone would like to help me on GROMACS GPU MD run, where the grimace dosent recognize the GPU présent in the cluster.
Precisely after every GPU run command, it shows no GPU detected.
(base) [smuruganantham@gpu-node-01 1unit]$ nvidia-smi
Thu Jun 6 15:14:38 2024
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 470.57.02 Driver Version: 470.57.02 CUDA Version: 11.4 |
|-------------------------------+----------------------+----------------------+
| GPU Name Persistence-M| Bus-Id Disp.A | Volatile Uncorr. ECC |
| Fan Temp Perf Pwr:Usage/Cap| Memory-Usage | GPU-Util Compute M. |
| | | MIG M. |
|===============================+======================+======================|
| 0 NVIDIA A100-PCI... Off | 00000000:25:00.0 Off | On |
| N/A 40C P0 42W / 250W | 24MiB / 40536MiB | N/A Default |
| | | Enabled |
+-------------------------------+----------------------+----------------------+
| 1 NVIDIA A100-PCI... Off | 00000000:81:00.0 Off | On |
| N/A 34C P0 41W / 250W | 24MiB / 40536MiB | N/A Default |
| | | Enabled |
+-------------------------------+----------------------+----------------------+
+-----------------------------------------------------------------------------+
| MIG devices: |
+------------------+----------------------+-----------+-----------------------+
| GPU GI CI MIG | Memory-Usage | Vol| Shared |
| ID ID Dev | BAR1-Usage | SM Unc| CE ENC DEC OFA JPG|
| | | ECC| |
|==================+======================+===========+=======================|
| 0 7 0 0 | 3MiB / 4864MiB | 14 0 | 1 0 0 0 0 |
| | 0MiB / 8191MiB | | |
+------------------+----------------------+-----------+-----------------------+
+-----------------------------------------------------------------------------+
| Processes: |
| GPU GI CI PID Type Process name GPU Memory |
| ID ID Usage |
|=============================================================================|
| No running processes found |
+-----------------------------------------------------------------------------+
(base) [smuruganantham@gpu-node-01 1unit]$ gmx mdrun -s md_0_1.tpr -ntmpi 1 -ntomp 16 -nb gpu -pme gpu
Program: gmx mdrun, version 2020.2
Source file: src/gromacs/taskassignment/findallgputasks.cpp (line 86)
Fatal error:
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 Common Errors — GROMACS webpage https://www.gromacs.org documentation