Unable to run NAMD3.0 on 2 GPUs simultaneously

From: Sruthi Sundaresan (bo20resch11002_at_iith.ac.in)
Date: Mon May 02 2022 - 04:33:13 CDT

Dear Users,
I would like to run my job on 2 GPUs. Although the queue shows that I am
submitting a job to run on 2 GPU nodes:

*#!/bin/bash#SBATCH --partition=gpu#SBATCH --gres=gpu:2#SBATCH -N 2 #
Number of nodes#SBATCH --ntasks-per-node=2 #Number of cores per node*

*I happened to notice that only one node is being utilized:*

*[user_at_gpu002 ~]$ nvidia-smiMon May 2 14:53:11
2022+-----------------------------------------------------------------------------+|
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 Tesla V100-SXM2... Off | 00000000:61:00.0 Off | 0
|| N/A 58C P0 269W / 300W | 2261MiB / 16160MiB | 99%
 Default || | |
         N/A
|+-------------------------------+----------------------+----------------------+|
  1 Tesla V100-SXM2... Off | 00000000:89:00.0 Off | 0
|| N/A 42C P0 26W / 300W | 2MiB / 16160MiB | 0%
 Default || | |
         N/A
|+-------------------------------+----------------------+----------------------++-----------------------------------------------------------------------------+|
Processes:
 || GPU GI CI PID Type Process name GPU
Memory || ID ID
Usage
 ||=============================================================================||
   0 N/A N/A 25714 C ...6_64-multicore-CUDA/namd3 2259MiB
|+-----------------------------------------------------------------------------+*

*And there are no jobs submitted to the second node:*

*[user_at_gpu003 ~]$ nvidia-smiMon May 2 14:54:38
2022+-----------------------------------------------------------------------------+|
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 Tesla V100-SXM2... Off | 00000000:61:00.0 Off | 0
|| N/A 42C P0 41W / 300W | 0MiB / 16160MiB | 0%
 Default || | |
         N/A
|+-------------------------------+----------------------+----------------------+|
  1 Tesla V100-SXM2... Off | 00000000:89:00.0 Off | 0
|| N/A 41C P0 40W / 300W | 0MiB / 16160MiB | 0%
 Default || | |
         N/A
|+-------------------------------+----------------------+----------------------++-----------------------------------------------------------------------------+|
Processes:
 || GPU GI CI PID Type Process name GPU
Memory || ID ID
Usage
 ||=============================================================================||
 No running processes found
|+-----------------------------------------------------------------------------+*

Is there any way I can make my NAMD_3.0 job run by utilizing both GPUs? The
queue shows that the job is submitted to 2 GPUs but is running entirely on
only one.

I've tried using *mpirun -np* in my script, but it's still running on only
one GPU.

Thanks and Regards,

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Sruthi Sundaresan

Ph.D. Research Scholar

C/o Dr. Thenmalarchelvi Rathinavelan

Molecular Biophysics Lab, Department of Biotechnology

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