Dear All, I have installed gromacs VERSION 4.6-dev-20120820-87e5bcf with -DGMX_MPI=ON . I am assuming as OPENMP is default, it will be automatically installed.
My Compiler is /opt/apps/intel11_1/mvapich2/1.6/bin/mpicc Intel icc (ICC) 11.1 20101201 And I am using OMP_NUM_THREADS=12 mpirun -np 16 mdrun_mpi -s imd.tpr I was hopping this will run 16 processes each with 12 threads. However, in the log file I saw something like this: R E A L C Y C L E A N D T I M E A C C O U N T I N G Computing: Nodes Number G-Cycles Seconds % ----------------------------------------------------------------------- Domain decomp. 16 1 0.027 0.0 1.8 Comm. coord. 16 1 0.002 0.0 0.1 Neighbor search 16 1 0.113 0.1 7.7 Force 16 1 1.236 0.8 83.4 Wait + Comm. F 16 1 0.015 0.0 1.0 Update 16 1 0.005 0.0 0.4 Comm. energies 16 1 0.008 0.0 0.5 Rest 16 0.076 0.0 5.1 ----------------------------------------------------------------------- Total 16 1.481 0.9 100.0 ----------------------------------------------------------------------- Its not clear whether each of the 16 nodes runs 12 threads internally or not. If anyone knows about this, please let me know. Thanks for help. Best Regards, Jesmin -- Jesmin Jahan Tithi PhD Student, CS Stony Brook University, NY-11790. -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
