Dear Experts,
I am trying to run cuda.MPI in amber22 for remd (constant pH). I have 4
replica. I do the following command in script.
mpirun -n $SLURM_NTASKS $exe -ng 8 -groupfile
WARNING: There was an error initializing an OpenFabrics device.
L
*ocal host: gpu021 Local device:
mlx5_0--------------------------------------------------------------------------setup_groups:
unexpected end of file in
groupfile--------------------------------------------------------------------------MPI_ABORT
was invoked on rank 0 in communicator MPI_COMM_WORLDwith errorcode 1.NOTE:
invoking MPI_ABORT causes Open MPI to kill all MPI processes.You may or may
not see output from other processes, depending onexactly when Open MPI
kills
them.--------------------------------------------------------------------------[gpu021:64929]
7 more processes have sent help message help-mpi-btl-openib.txt / error in
device init[gpu021:64929] Set MCA parameter "orte_base_help_aggregate" to 0
to see all help / error messages*
--
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 11 2024 - 05:00:02 PST
