I have tested gromacs-4.6.1 with k20. But when I run the mdrun, I met some problems.
1.Configure options are -DGMX_MPI=ON ,-DGMX_DOUBLE=ON -DGMX_GPU=OFF . But if I run parallely with mpirun, it would get wrong. "Note: file tpx version 58, software tpx version 83 Fatal error in PMPI_Bcast: Invalid buffer pointer, error stack: PMPI_Bcast(2011): MPI_Bcast(buf=(nil), count=56, MPI_BYTE, root=0, MPI_COMM_WORLD) failed PMPI_Bcast(1919): Null buffer pointer APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1) " 2. Configure options are -DGMX_MPI=ON ,-DGMX_GPU=ON -DGMX_DOUBLE=OFF . But if I run with gpu, the program would get wrong. run one process with gpu: "Reading file topol.tpr, VERSION 4.5.1-dev-20100917-b1d66 (single precision) Note: file tpx version 73, software tpx version 83 NOTE: GPU(s) found, but the current simulation can not use GPUs To use a GPU, set the mdp option: cutoff-scheme = Verlet (for quick performance testing you can use the -testverlet option) Using 1 MPI process 1 GPU detected on host node11: #0: NVIDIA Tesla K20c, compute cap.: 3.5, ECC: yes, stat: compatible Back Off! I just backed up ener.edr to ./#ener.edr.4# starting mdrun 'Protein' -1 steps, infinite ps. Segmentation Fault (core dumped) run eight processes with gpu: Reading file topol.tpr, VERSION 4.5.1-dev-20100917-b1d66 (single precision) Note: file tpx version 73, software tpx version 83 NOTE: GPU(s) found, but the current simulation can not use GPUs To use a GPU, set the mdp option: cutoff-scheme = Verlet (for quick performance testing you can use the -testverlet option) Non-default thread affinity set, disabling internal thread affinity Using 8 MPI processes 1 GPU detected on host node11: #0: NVIDIA Tesla K20c, compute cap.: 3.5, ECC: yes, stat: compatible Back Off! I just backed up ener.edr to ./#ener.edr.6# starting mdrun 'Protein' -1 steps, infinite ps. APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)" Thanks for your help! -- 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
