I am having 96 replicas of a system.

I want to distribute the non-bonded calculations to GPUs and other calculations and update tasks in CPUs [outside the GPU architecture].

-----------------------------------------------------------------------------------------------------------------------------------------#!/bin/bash

#SBATCH --job-name=remdGPU

#SBATCH --ntasks=96

#SBATCH --output=%x-%j.out

#SBATCH --partition=multipu

#SBATCH --constraint="[(g4dn.4xlarge)*1&(c5n.18xlarge)*3]"

## g4dn.4xlarge: GPU instance have 8 CPUs

## c5n.18xlarge: CPU instance have 36 CPUs

mpirun -np 96 gmx_mpi mdrun -v -multidir *_remd -deffnm remd -replex 1000 -nb gpu

-----------------------------------------------------------------------------------------------------------------------------------------

This reports that GPUs are not found for non-bonded calculations.

Any help will be highly appreciated.