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. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
