respected mark sir , Thank you fro your previous reply
When i run the production Mdrun I have got the following error job is terminating with segmentation fault error Back Off! I just backed up CNTPEPRSOLIONSfullplumedGPUtest2.log to ./#CNTPEPRSOLIONSfullplumedGPUtest2.log.5# Reading file CNTPEPRSOLIONSfullGPUtest2.tpr, VERSION 4.6.1 (single precision) Using 3 MPI threads Using 5 OpenMP threads per tMPI thread 3 GPUs detected: #0: NVIDIA Tesla K20m, compute cap.: 3.5, ECC: no, stat: compatible #1: NVIDIA Tesla K20m, compute cap.: 3.5, ECC: no, stat: compatible #2: NVIDIA Tesla K20m, compute cap.: 3.5, ECC: no, stat: compatible 3 GPUs auto-selected for this run: #0, #1, #2 NOTE: The number of threads is not equal to the number of (logical) cores and the -pin option is set to auto: will not pin thread to cores. This can lead to significant performance degradation. Consider using -pin on (and -pinoffset in case you run multiple jobs). Back Off! I just backed up CNTPEPRSOLIONSfullplumedGPUtest2.trr to ./#CNTPEPRSOLIONSfullplumedGPUtest2.trr.5# Back Off! I just backed up CNTPEPRSOLIONSfullplumedGPUtest2.edr to ./#CNTPEPRSOLIONSfullplumedGPUtest2.edr.5# WARNING: This run will generate roughly 27348 Mb of data starting mdrun 'C225N99O45 in water' 10000000 steps, 20000.0 ps. Segmentation fault (core dumped) What is the meaning of the note ? How to Give the command to run? i gave as follows mdrun -s CNTPEPRSOLIONSfullplumed.tpr -plumed plumed1.dat -nb gpu -v -deffnm CNTPEPRSOLIONSfull -cpt 2 Thanks in Advance -- 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
