Hello all, I am running a polymer melt with 100000 atoms, 2 fs time step, PME, on a workstation with specifications:
2X Intel Xeon 6128 3.4 2666 MHz 6-core CPU 2X16B DDR4 RAM 2XRTX 2080Ti 11 GB I have installed *GPU and thread_mpi *enabled gromacs 2019.0 version using: cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON *-DGMX_THREAD_MPI=ON -DGMX_GPU=ON* While running a single job with below command, I am getting a performance of *65 ns/day. * *gmx_tmpi mdrun -v -s t1.tpr -c t1.pdb -gpu_id 0 -ntmpi 1 -ntomp 24* *Q. However I want to run two different simulations at a time using CPU cores and one GPU for each, Can somebody help me with mdrun command (what combination of ntmpi and ntomp) I should use to run two simulations with efficient utilization of CPU cores and 1 GPU each.* *Q.* I have also tried utilising GPU for PME calculations using -pme GPU, as in the command gmx_tmpi mdrun -v -s t1.tpr -c t1.pdb -ntmpi 1 -ntomp 24 -gputasks 01* -nb gpu -pme gpu* but i get the below error, *"Feature not implemented:The input simulation did not use PME in a way that is supported on the GPU."* why is this error coming? Should I put extra attributes while compiling gromacs. Thanks -- 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.
