[gmx-users] Installing gmx 5.0.5 in mpi

[Raju]

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.


cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=ON -DGMX_GPU=ON




"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.


Regards


Raju