Hello Sorry for posting this again.
I am trying to run GROMACS 4.6 compiled with MPI and GPU acceleration (CUDA 5.0 lib) using the following SGE batch script. #!/bin/sh #$ -V #$ -S /bin/sh #$ -N test-gpus #$ -l h="xgrid-node02" #$ -pe mpi_fill_up 12 #$ -cwd source /opt/NetUsers/pgkeka/gromacs-4.6_gpu_mpi/bin/GMXRC export DYLD_LIBRARY_PATH=/Developer/NVIDIA/CUDA-5.0/lib:$DYLD_LIBRARY_PATH mpirun -np 12 mdrun_mpi -s test.tpr -deffnm test_out -nb gpu After detection of the installed GPU card 1 GPU detected on host xgrid-node02.xgrid: #0: NVIDIA Quadro 4000, compute cap.: 2.0, ECC: no, stat: compatible GROMACS issues the following error Incorrect launch configuration: mismatching number of PP MPI processes and GPUs per node. mdrun_mpi was started with 12 PP MPI processes per node, but only 1 GPU were detected. It can't be that we need to run GROMACS only on a single core so that it matches the single GPU card. Do you have any idea what has to be done? Many thanks. Dr. George Patargias Postdoctoral Researcher Biomedical Research Foundation Academy of Athens 4, Soranou Ephessiou 115 27 Athens Greece Office: +302106597568 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
