[gmx-users] How to run on cluster

[Shradheya R.R. Gupta]

Respected Researchers,

I have six i7 computers with 4 physical cores and each core with 2 threads
and all are connected with LAN. Therefore, I want to run the GROMACS in
parallel (cluster).

I have successfully mounted them using ssh, nfs and OpenMPI.

Afterwards I successfully installed GROMACS using below command.



cmake .. -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_BUILD_OWN_FFTW=ON
-DCMAKE_BUILD_TYPE=Release -DGMX_MPI=ON -DGMX_OPENMP=ON
-DGMX_BUILD_UNITTESTS=ON -DCMAKE_C_COMPILER=mpicc
-DCMAKE_CXX_COMPILER=mpicxx -DGMX_BUILD_MDRUN_ONLY=ON



Then I used "mpirun  -np 12 gmx_mpi mdrun -ntomp 2 -npme 2" but it run on
single computer only.

I think I am doing something wrong. Please help, I am very new in computers
and commands.

Thank you for your help in advance.