OSCAR 4 lam-mpi and ifort

This is a note for ifort with lam-mpi under OSCAR cluster. You can either compile lam by yourself:

% env CC=icc CXX=icpc FC=ifort F77=ifort F90=ifort ./configure \ 
   --prefix=/home/lammpi

Or, use "ifort -assume 2underscores" as your FC for your applications.

By the way, the run-time ssi option SYSV would be good for general cases since the communication goes through shared memory on the same machine and through tcp on different machines.

Also check this out:

#!/bin/sh
#PBS -N "LAMMPIjob"
#PBS -q workq
#PBS -l nodes=1:ppn=2
#PBS -S /bin/sh

# To check if this is forked by qsub
# Not necessary
if [ -z "$PBS_ENVIRONMENT" -a "$SSH_TTY" ]
then
    # go to some directory
    cd /home/demo/LAM
else
    # go to some directory
    cd $PBS_O_WORKDIR
fi
# using the lazy default tm module (pbs)
/opt/lam-7.0.6/bin/lamboot
/opt/lam-7.0.6/bin/mpirun -ssi rpi sysv -np 2 \ 
         ./sander.LAM -O -i mdin -c inpcrd.equil -p prmtop \ 
        -o /tmp/output.txt -x /tmp/trajectory.crd -r /tmp/restart.rst
/opt/lam-7.0.6/bin/lamhalt
# Data Retreival
mv /tmp/output.txt /tmp/trajectory.crd /tmp/restart.rst .