Dear Users,
I am trying to run a constant pH remd simulation in amber22 using
"pemmd.cuda.MPI". But it shows the following error message.
WARNING: There was an error initializing an OpenFabrics device.
Local host: gpu008
Local device: mlx5_0
--------------------------------------------------------------------------
Running multipmemd version of pmemd Amber22
Total processors = 6
Number of groups = 6
Error on opening rem6/ph6_prod1.nc
Error on opening rem4/ph4_prod1.nc
Error on opening rem7/ph7_prod1.nc
Error on opening rem5/ph5_prod1.nc
Error on opening rem8/ph8_prod1.nc
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 3 in communicator MPI_COMM_WORLD
with 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 on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
[gpu008.iitkgp.ac.in:10328] PMIX ERROR: UNREACHABLE in file
server/pmix_server.c at line 2198
[gpu008.iitkgp.ac.in:10328] 5 more processes have sent help message
help-mpi-btl-openib.txt / error in device init
[gpu008.iitkgp.ac.in:10328] Set MCA parameter "orte_base_help_aggregate" to
0 to see all help / error messages
[gpu008.iitkgp.ac.in:10328] 4 more processes have sent help message
help-mpi-api.txt / mpi-abort
.
Thanking you.
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Mon Jun 26 2023 - 22:00:02 PDT
