LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] Error running on multiple pprocessors
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] Error running on multiple pprocessors

From: Neda Rafiee <ne.rafiee@...444...>
Date: Tue, 5 Sep 2017 12:59:40 +0430

Dear all,
according to lammps-manual, I guess my problem with running my program on multiple processors has something to do with using "shell " command in my input file. It was written in the manual that "With the exception of cd, all commands, including ones invoked via a system() call, are executed by only a
single processor, so that files/directories are not being manipulated by multiple processors."
Anyway, I want to run my system in parallel to make if faster and I have the following section in my input file:

velocity        all create 300 1503999197 dist gaussian
include         restraints/constraint_angletype
fix             1 all nvt temp 300 300 100.0
shell           sed -e "s/\$fc/5/g"  membrane_lipid_restraint.lammps.col > restraints/${outputname}.col
fix             restraint all colvars restraints/${outputname}.col output ${outputname}
shell           tr '[A-Z]' '[a-z]' < restraints/dihe.restraint |sed -e "s/\$fc/1/g" > restraints/${outputname}.dihe
include         restraints/${outputname}.dihe

Can anyone help me change this part so that I can use parallelization?