Hi Jason,
No, this is the normal CPU PMEMD.MPI..At the beginning, they tried to compile the GPU version directly, but it didn't work..So i proposed to the Supercomputer people to start installing and testing the CPU code first...Then i got these weird performance...
I use the following script:
#!/bin/bash
#PBS -l mem=1gb
#PBS -l walltime=01:10:00
#PBS -N m8_npt
source /usr/local/modules/init/bash
module load amber/x86_64/gnu/12_mpi
module load mvapich2/1.8
cd $PBS_O_WORKDIR
mpirun -np 16 pmemd.MPI -O -i eq_1_heat.in -p com_solvated_m8.top -c min_solventonly_5.rst -r eq_1_heat.rst -x eq_1_heat.mdcrd -o eq_1_heat.out -ref min_solventonly_5.rst
Thanks in advance
Marawan
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Received on Thu Sep 20 2012 - 18:30:02 PDT
