From: Vidhya Sankar (vidhyasankar7928_at_yahoo.com)
Date: Thu Mar 28 2019 - 06:35:47 CDT
Dear namd user could any one briefly explain the following commands in pbs script
mpiexec.hydra -machinefile $PBS_NODEFILE -n 3 -perhost 2 namd2 +ppn 24 +commap 0,12 +pemap 1-11,13-23 /scf-data/vidhya/svsnamd/newcplipidinitial.conf > proteinlipid.log
I want to use more number of processor and more number of MPI process on host
my lines of pbs script as follows
#!/bin/bash
#PBS -S /bin/bash
#PBS -N svs_MD
#PBS -l select=3:ncpus=24
#PBS -l walltime=240:00:00
#PBS -q workq
#PBS -o out.txt
#PBS -e err.txt
#PBS -joe
# ## export environment variable from current session to job run-time ... better to use this always.
#PBS -V
#module load intelimpi
#module load intel/icc
module load intel/2019.1.144
module load intel/icc/2019.1.144
module load intel/idb/2019.1.144
module load intel/ifort/2019.1.144
module load intel/mkl/2019.1.144
module load mpi/intelmpi/2019.1.144
module load apps/NAMD/2.10/mic/intel
1,1 Top
cd $PBS_O_WORKDIR
which mpirun
NPROCS=`wc -l < $PBS_NODEFILE`
echo $NPROCS
export OMP_NUM_THREADS=16
export I_MPI_PRINT_VERSION=1
mpiexec.hydra -machinefile $PBS_NODEFILE -n 3 -perhost 2 namd2 +ppn 24 +commap 0,12 +pemap 1-11,13-23 /scf-data/vidhya/svsnamd/newcplipidinitial.conf > proteinlipid.log
what is the meaning of +commap and +pemap
with regards
S.Vidhysankar
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