[gmx-users] GMX 5.0.6 on nodes with gpus

devapriyachem at gmail.com devapriyachem at gmail.com
Wed Sep 16 17:12:05 CEST 2015


I am running GMX 5.0.6 on 2 nodes of a cluster. Each node has 1 gpu (Tesla 
k20). In the log file, gmx reports that the program is running on 2 ranks and 
reports that it detects 1 gpu on one node. 

However, it says nothing about the gpu on second node. My guess is that this 
is not normal.  The mpi is handled by ibrun. 

ibrun -np 2 mdrun_mpi_gpu -gpu_id 0 -s md-01.tpr -x md-01.xtc -e md-01.edr -g 

I am not sure how to fix the input, any pointers are greatly appreciated. 


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