How to set mpi on gpu cluster

User discussions
1

GROMACS version:2021.5
GROMACS modification: Yes/No
I want to run replica exchange on GPU cluster , can anyone plz guide me the command and how to set gmx_mpi on GPU cluster ?

2

it is same as standard remd setup except you need to add GPU

3

i have 5 tpr file, and the command I am using is "mpirun -np 48 gmx_mpi mdrun -s sim_.tpr -multi 6 -replex 1000 -cpi state.cpt " on GPU cluster, but I am getting error " Program: gmx mdrun, version 2022.3
Source file: src/gromacs/commandline/cmdlineparser.cpp (line 271)
Function: void gmx::CommandLineParser::parse(int*, char**)
MPI rank: 47 (out of 48)

Error in user input:
Invalid command-line options
Invalid command-line options
In command-line option -s
File ‘sim_.tpr’ does not exist or is not accessible.
The file could not be opened.
In command-line option -s
File ‘sim_.tpr’ does not exist or is not accessible.
The file could not be opened.
Reason: No such file or directory
(call to fopen() returned error code 2)
Reason: No such file or directory
(call to fopen() returned error code 2)
Unknown command-line option -multi

"

4

File ‘sim_.tpr’ does not exist or is not accessible.

I suggest you to start with some basic tutorials of gromacs

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