I have a job submission script for analysis of my trajectory files.
I am using cpptraj.MPI for the analysis, but when I submit my script, I get an error as “Working Directory = / ACN_H2O_5-95vv_layered/cumulative_prob_1P3/RUN1
Hostname = grape6
Date = Mon Oct 7 15:25:27 EDT 2019
cpptraj.MPI: error while loading shared libraries: libmpicxx.so.12: cannot open shared object file: No such file or directory
cpptraj.MPI: error while loading shared libraries: libmpicxx.so.12: cannot open shared object file: No such file or directory”
I tried adding source Amber.sh in my bashrc but it did not help!
My script contents are as follows:
#! /bin/bash
#SBATCH -J updated_1P3_jobs
#SBATCH --partition=cpu_partition
#SBATCH -n 4 # This means 4 processors
###############################################################
export submit_dir=/ACN_H2O_5-95vv_layered/cumulative_prob_1P3/$1
cd $submit_dir
echo Working Directory = $submit_dir
echo Hostname = `hostname -s`
echo Date = `date`
export AMBERHOME=/usr/local/amber18
export CUDA_HOME=/usr/local/cuda-9.2
export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:$CUDA_HOME/lib64
export MPI_HOME=/usr/local/mpich-3.2.1
while read x ;
do
$MPI_HOME/bin/mpiexec -n 4 cpptraj.MPI -i "$x"
done<$2
~
~
~
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Received on Mon Oct 07 2019 - 13:00:02 PDT
