Hi,
Generally speaking, in the absence of accelerators, OpenMP as used in
GROMACS 4.6/5.0 is only useful as you get down to around a few hundred
atoms per core (details vary, but since you often can't get fewer than 512
cores of BG/Q the point is often moot there), and only at fairly low OpenMP
th
Hello,
I was trying to run a simulation on Gromacs-4.6.3 which has been compiled
without thread MPI on a BlueGene/Q system. The configurations per node are
as follows:
PowerPC A2, 64-bit, 1.6 GHz, 16 cores SMP, 4 threads per core
For running on 8 nodes I tried:
srun mdrun_mpi -ntomp 64
But, th
