Dear All,
Has anyone has Gromacs benchmark on Bluegene/Q? I recently installed gromacs-461 on BG/Q using the following command: cmake .. -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C \ -DGMX_BUILD_OWN_FFTW=ON \ -DBUILD_SHARED_LIBS=OFF \ -DGMX_XML=OFF \ -DCMAKE_INSTALL_PREFIX=/scratch/home/biilijg/package/gromacs-461 make make install After that, I did a benchmark simulation using a box of pure water containing 140k atoms. The command I used for the above test is: srun --ntasks-per-node=32 --overcommit /scratch/home/biilijg/package/gromacs-461/bin/mdrun -s box_md1.tpr -c box_md1.gro -x box_md1.xtc -g md1.log >& job_md1 And I got the following performance: Num. cores hour/ns 128 9.860 256 4.984 512 2.706 1024 1.544 2048 0.978 4092 0.677 The scaling seems ok, but the performance is far from what I expected. In terms CPU-to-CPU performance, the Bluegene is 8 times slower than other clusters. For comparison, I also did the same simulation using 64 processors in a SGI cluster, and I got 2.8 hour/ns, which is roughly equivalent to using 512 cores in BlueGene/Q. I am wondering if the above benchmark results are reasonable or not? Or Am I doing something wrong in compiling? Any comments/suggestions are appreciated, thank you very much! Have a nice day! Jianguo -- 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
