[gmx-users] Installing gmx 5.0.5 in mpi

Raju rajiv at kaist.ac.kr
Mon Jul 13 04:30:49 CEST 2015

Dear gmx users,

I have a 24 HPC with gtx 980ti of PC and wants to install gmx 5.0.5.

I was able to install by configuring cuda and openmpi but when i use the following the commands the installation wents sucfess but they only working with adding mpi.


"which gmx" shows no gmx in but "which gmx_mpi" /usr/local/gromacs/bin/gmx_mpi

I wonder is that a right way that i installed or i have reconfigured in other way?

I am installing mpi as i wants to run 2 or 3 simulation in single PC contains 24 HPC processor. 

Its much appreciated if you can provide the best configuration to run gmx in best way, Thanks.



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