[gmx-users] problem with replica exchange

[jagannath mondal]

Hi,  I am having a problem in running replica exchange simulation over multiple nodes. To run the simulation for 16 replicas over two 8-core processors, I generated a hostfile as follows: yethiraj30 slots=8 max_slots=8  yethiraj31 slots=8 max_slots=8
These two machines are intra-connected and I have installed openmpi Then If I try to run the replica exchange simulation using the following command:mpirun -np 16 --hostfile  hostfile  mdrun_4mpi -s topol_.tpr -multi 16 -replex 100 >& log_replica_test
But I find following error and mdrun does not proceed at all :
NNODES=16, MYRANK=0, HOSTNAME=yethiraj30NNODES=16, MYRANK=1, HOSTNAME=yethiraj30NNODES=16, MYRANK=4, HOSTNAME=yethiraj30NNODES=16, MYRANK=2, HOSTNAME=yethiraj30NNODES=16, MYRANK=6, HOSTNAME=yethiraj30NNODES=16, MYRANK=3, HOSTNAME=yethiraj30NNODES=16, MYRANK=5, HOSTNAME=yethiraj30NNODES=16, MYRANK=7, HOSTNAME=yethiraj30[yethiraj30][[22604,1],0][btl_tcp_endpoint.c:636:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.0.31 failed: No route to host (113)[yethiraj30][[22604,1],4][btl_tcp_endpoint.c:636:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.0.31 failed: No route to host (113)[yethiraj30][[22604,1],6][btl_tcp_endpoint.c:636:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.0.31 failed: No route to host (113)[yethiraj30][[22604,1],1][btl_tcp_endpoint.c:636:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.0.31 failed: No route to host
 (113)[yethiraj30][[22604,1],3][btl_tcp_endpoint.c:636:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.0.31 failed: No route to host (113)[yethiraj30][[22604,1],2][btl_tcp_endpoint.c:636:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.0.31 failed: No route to host (113)NNODES=16, MYRANK=10, HOSTNAME=yethiraj31NNODES=16, MYRANK=12, HOSTNAME=yethiraj31
I am not sure how to resolve this issue. In general, I can go from one machine to another without any problem using ssh. But, when I am trying to run openmpi over both the machines, I get this error. Any help will be appreciated.
Jagannath
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