Dear GROMACS users My group has had access to a quad processor, 64 core machine (4 x Opteron 6274 @ 2.2 GHz with 16 cores) and I made some performance tests, using the following specifications:
System size: 299787 atoms Number of MD steps: 1500 Electrostatics treatment: PME Gromacs version: 4.0.4 MPI: LAM Command ran: mpirun -ssi rpi tcp C mdrun_mpi ... #CPUS Time (s) Steps/s 64 195.000 7.69 32 192.000 7.81 16 275.000 5.45 8 381.000 3.94 4 751.000 2.00 2 1001.000 1.50 1 2352.000 0.64 The scaling is not good. But the weirdest is the 64 processors performing the same as 32. I see the plots from Dr. Hess on the GROMACS 4 paper on JCTC and I do not understand why this is happening. Can anyone help? Thanks in advance, Sara
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