Dear Gromacs users, I am trying to run a multiple walkers metadynamics simulation on Gromacs 5.1.4 using a machine that has 12 CPUs and 4 GPUs. I have compiled Gromacs using the following schems:
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=on -DGMX_GPU=on -DGMX_USE_OPENCL=on and the command that I use to run the simulation is a follows: mpirun -np 4 gmx_mpi mdrun -s topol -multi 4 -gpu_id 0123 -x traj However, I get the following error with or without the plumed flag: Running on 1 node with total 6 cores, 12 logical cores, 4 compatible GPUs ------------------------------------------------------- Program gmx mdrun, VERSION 5.1.4 Source code file: /usr/local/gromacs-5.1.4/src/gromacs/gmxlib/gmx_detect_hardware.cpp, line: 1203 Fatal error: The OpenCL implementation only supports using exactly one PP rank per node For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- Halting parallel program gmx mdrun on rank 1 out of 4 -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- I tried the following command but still I get the same error, mpirun -np 4 gmx_mpi mdrun -s topol -multi 4 -gpu_id 0123 -ntomp 1 Did anyone have the same issue at some point and if yes, how did you solve it? Best wishes, Yiannis -- 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.
