[AMBER] pmemd.cuda error running MD simulation

From: Arsene Marian Alain via AMBER <amber.ambermd.org>
Date: Sat, 20 Jan 2024 14:30:11 +0000

Dear community,

I'm trying to run an MD simulation with pmemd.cuda on a TESLA T4 GPU using Amber22. When I run the file "jobfile_production.sh" as in the example<https://ambermd.org/tutorials/basic/tutorial14/index.php>, I get an error "cudaGetDeviceCount failed unknown error". I guess it's not a problem of the "CUDA_VISIBLE_DEVICES=0" varbiale because I checked my GPU ID. I'm using Rocky Linux 8.6 with CUDA 12. Here's my output:

[administrator.node0 RAMP1_md]$ ./jobfile_production.sh
cudaGetDeviceCount failed unknown error
[administrator.node0 RAMP1_md]$ nvidia-smi
Sat Jan 20 10:10:10 2024
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 525.105.17 Driver Version: 525.105.17 CUDA Version: 12.0 |
|-------------------------------+----------------------+----------------------+
| 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 Tesla T4 On | 00000000:61:00.0 Off | 0 |
| N/A 34C P8 11W / 70W | 2MiB / 15360MiB | 0% Default |
| | | N/A |
+-------------------------------+----------------------+----------------------+

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



Can someone help me? Thank you so much.

best regards,

Alain
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Received on Sat Jan 20 2024 - 07:00:02 PST
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