[gmx-users] GPU Command

zaved at tezu.ernet.in zaved at tezu.ernet.in
Thu Apr 12 17:47:26 CEST 2018

Dear Gromacs Users

We have a GPU Server (Intel(R) Xeon(R) CPU E5-2609 v4 @ 1.70GHz, 16 cores)
with 2 NVIDIA Tesla P100 (12GB) cards.

What should be my final mdrun command so that it should utilize both the
cards for the run? (As of now it detects both the cards, but auto selects
only 1)

As of now I am using the following command:

gmx_mpi mdrun -v -deffnm run -gpu_id 0 1

I am using Gromacs 2016.4 version.

For gromacs installation, used the following:

CC=/usr/bin/mpicc F77=/usr/bin/f77 CXX=/usr/bin/mpicxx
MPICC=/usr/bin/mpicc CMAKE_PREFIX_PATH=/soft/fftw337/lib cmake ..
-DCMAKE_CXX_COMPILER=/usr/bin/mpicxx -DCMAKE_C_COMPILER=/usr/bin/mpicc

Do I need to provide any other option (openMPI) while installing groamcs?

Thank You

Zaved Hazarika
PhD Scholar
Dept.of Molecular Biology and Biotechnology
Tezpur University

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