[gmx-users] GPU Command

[zaved at tezu.ernet.in]

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 ..
-DFFTWF_INCLUDE_DIR=/soft/fftw337/include
-DFFTWF_LIBRARIES=/soft/fftw337/lib/libfftw3.so
-DCMAKE_INSTALL_PREFIX=/soft/gmx164 -DGMX_X11=OFF
-DCMAKE_CXX_COMPILER=/usr/bin/mpicxx -DCMAKE_C_COMPILER=/usr/bin/mpicc
-DGMX_MPI=ON -DGMX_DOUBLE=OFF -DGMX_DEFAULT_SUFFIX=ON
-DGMX_PREFER_STATIC_LIBS=ON -DGMX_SIMD=SSE2 -DGMX_SIMD=AVX2_256
-DGMX_USE_RDTSCP=OFF -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda

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

Thank You

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


* * * D I S C L A I M E R * * *
This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message.