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Updated test script

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This commit is contained in:
Oliver Henrich
2024-05-15 15:26:58 +01:00
parent 59ce8c966c
commit 0e9c3fb768
1 changed files with 55 additions and 55 deletions
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110
examples/PACKAGES/cgdna/examples/test.sh
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@ -1,6 +1,6 @@
#! /bin/bash #! /bin/bash
DATE='14Dec21' DATE='15May24'
TOL=1e-8 TOL=1e-8
LMPDIR=/Users/ohenrich/Work/code/lammps LMPDIR=/Users/ohenrich/Work/code/lammps
@ -26,28 +26,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
cp ../in.duplex1 . cp ../in.duplex1 .
cp ../data.duplex1 . cp ../data.duplex1 .
mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null mpirun -np 1 ./lmp_mpi -in in.duplex1 > /dev/null
mv log.lammps log.$DATE.duplex1.g++.1 mv log.lammps log.$DATE.duplex1.g++.1
grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log
else else
echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null mpirun -np 4 ./lmp_mpi -in in.duplex1 > /dev/null
mv log.lammps log.$DATE.duplex1.g++.4 mv log.lammps log.$DATE.duplex1.g++.4
grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log
else else
echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log
fi fi
###################################################### ######################################################
@ -61,28 +61,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
cp ../in.duplex2 . cp ../in.duplex2 .
cp ../data.duplex2 . cp ../data.duplex2 .
mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.1 mv log.lammps log.$DATE.duplex2.g++.1
grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log
else else
echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.4 mv log.lammps log.$DATE.duplex2.g++.4
grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log
else else
echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log
fi fi
###################################################### ######################################################
@ -96,28 +96,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
cp ../in.duplex1 . cp ../in.duplex1 .
cp ../data.duplex1 . cp ../data.duplex1 .
mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null mpirun -np 1 ./lmp_mpi -in in.duplex1 > /dev/null
mv log.lammps log.$DATE.duplex1.g++.1 mv log.lammps log.$DATE.duplex1.g++.1
grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log
else else
echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null mpirun -np 4 ./lmp_mpi -in in.duplex1 > /dev/null
mv log.lammps log.$DATE.duplex1.g++.4 mv log.lammps log.$DATE.duplex1.g++.4
grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log
else else
echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log
fi fi
###################################################### ######################################################
@ -131,28 +131,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
cp ../in.duplex2 . cp ../in.duplex2 .
cp ../data.duplex2 . cp ../data.duplex2 .
mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.1 mv log.lammps log.$DATE.duplex2.g++.1
grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log
else else
echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.4 mv log.lammps log.$DATE.duplex2.g++.4
grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log
else else
echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log
fi fi
###################################################### ######################################################
@ -166,28 +166,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
cp ../in.duplex3 . cp ../in.duplex3 .
cp ../data.duplex3 . cp ../data.duplex3 .
mpirun -np 1 ./lmp_mpi < in.duplex3 > /dev/null mpirun -np 1 ./lmp_mpi -in in.duplex3 > /dev/null
mv log.lammps log.$DATE.duplex3.g++.1 mv log.lammps log.$DATE.duplex3.g++.1
grep etot log.$DATE.duplex3.g++.1 > e_test.1.dat grep etot log.$DATE.duplex3.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log
else else
echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 4 ./lmp_mpi < in.duplex3 > /dev/null mpirun -np 4 ./lmp_mpi -in in.duplex3 > /dev/null
mv log.lammps log.$DATE.duplex3.g++.4 mv log.lammps log.$DATE.duplex3.g++.4
grep etot log.$DATE.duplex3.g++.4 > e_test.4.dat grep etot log.$DATE.duplex3.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log
else else
echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log
fi fi
###################################################### ######################################################
@ -203,52 +203,52 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
cp ../data.duplex4.4type . cp ../data.duplex4.4type .
cp ../data.duplex4.8type . cp ../data.duplex4.8type .
mpirun -np 1 ./lmp_mpi < in.duplex4.4type > /dev/null mpirun -np 1 ./lmp_mpi -in in.duplex4.4type > /dev/null
mv log.lammps log.$DATE.duplex4.4type.g++.1 mv log.lammps log.$DATE.duplex4.4type.g++.1
grep etot log.$DATE.duplex4.4type.g++.1 > e_test.4type.1.dat grep etot log.$DATE.duplex4.4type.g++.1 > e_test.4type.1.dat
grep etot ../log*4type*1 > e_old.4type.1.dat grep etot ../log*4type*1 > e_old.4type.1.dat
ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 1 MPI-task 4 types passed" | tee -a $EXDIR/test.log echo "# 1 MPI-task 4 types passed" | tee -a $EXDIR/test.log
else else
echo "# 1 MPI-task 4 types unsuccessful" | tee -a $EXDIR/test.log echo "# 1 MPI-task 4 types FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 4 ./lmp_mpi < in.duplex4.4type > /dev/null mpirun -np 4 ./lmp_mpi -in in.duplex4.4type > /dev/null
mv log.lammps log.$DATE.duplex4.4type.g++.4 mv log.lammps log.$DATE.duplex4.4type.g++.4
grep etot log.$DATE.duplex4.4type.g++.4 > e_test.4type.4.dat grep etot log.$DATE.duplex4.4type.g++.4 > e_test.4type.4.dat
grep etot ../log*4type*4 > e_old.4type.4.dat grep etot ../log*4type*4 > e_old.4type.4.dat
ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 4 MPI-tasks 4 types passed" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks 4 types passed" | tee -a $EXDIR/test.log
else else
echo "# 4 MPI-tasks 4 types unsuccessful" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks 4 types FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 1 ./lmp_mpi < in.duplex4.8type > /dev/null mpirun -np 1 ./lmp_mpi -in in.duplex4.8type > /dev/null
mv log.lammps log.$DATE.duplex4.8type.g++.1 mv log.lammps log.$DATE.duplex4.8type.g++.1
grep etot log.$DATE.duplex4.8type.g++.1 > e_test.8type.1.dat grep etot log.$DATE.duplex4.8type.g++.1 > e_test.8type.1.dat
grep etot ../log*8type*1 > e_old.8type.1.dat grep etot ../log*8type*1 > e_old.8type.1.dat
ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 1 MPI-task 8 types passed" | tee -a $EXDIR/test.log echo "# 1 MPI-task 8 types passed" | tee -a $EXDIR/test.log
else else
echo "# 1 MPI-task 8 types unsuccessful" | tee -a $EXDIR/test.log echo "# 1 MPI-task 8 types FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 4 ./lmp_mpi < in.duplex4.8type > /dev/null mpirun -np 4 ./lmp_mpi -in in.duplex4.8type > /dev/null
mv log.lammps log.$DATE.duplex4.8type.g++.4 mv log.lammps log.$DATE.duplex4.8type.g++.4
grep etot log.$DATE.duplex4.8type.g++.4 > e_test.8type.4.dat grep etot log.$DATE.duplex4.8type.g++.4 > e_test.8type.4.dat
grep etot ../log*8type*4 > e_old.8type.4.dat grep etot ../log*8type*4 > e_old.8type.4.dat
ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 4 MPI-tasks 8 types passed" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks 8 types passed" | tee -a $EXDIR/test.log
else else
echo "# 4 MPI-tasks 8 types unsuccessful" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks 8 types FAILED" | tee -a $EXDIR/test.log
fi fi
###################################################### ######################################################
@ -262,28 +262,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
cp ../in.dsring . cp ../in.dsring .
cp ../data.dsring . cp ../data.dsring .
mpirun -np 1 ./lmp_mpi < in.dsring > /dev/null mpirun -np 1 ./lmp_mpi -in in.dsring > /dev/null
mv log.lammps log.$DATE.dsring.g++.1 mv log.lammps log.$DATE.dsring.g++.1
grep etot log.$DATE.dsring.g++.1 > e_test.1.dat grep etot log.$DATE.dsring.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log
else else
echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 4 ./lmp_mpi < in.dsring > /dev/null mpirun -np 4 ./lmp_mpi -in in.dsring > /dev/null
mv log.lammps log.$DATE.dsring.g++.4 mv log.lammps log.$DATE.dsring.g++.4
grep etot log.$DATE.dsring.g++.4 > e_test.4.dat grep etot log.$DATE.dsring.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log
else else
echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log
fi fi
###################################################### ######################################################
@ -297,28 +297,28 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
cp ../in.duplex2 . cp ../in.duplex2 .
cp ../data.duplex2 . cp ../data.duplex2 .
mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null mpirun -np 1 ./lmp_mpi -in in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.1 mv log.lammps log.$DATE.duplex2.g++.1
grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat ndiff -relerr $TOL e_test.1.dat e_old.1.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log
else else
echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log echo "# 1 MPI-task FAILED" | tee -a $EXDIR/test.log
fi fi
mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null mpirun -np 4 ./lmp_mpi -in in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.4 mv log.lammps log.$DATE.duplex2.g++.4
grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat ndiff -relerr $TOL e_test.4.dat e_old.4.dat | tee -a $EXDIR/test.log
if [ $? -eq 0 ]; if [ $? -eq 0 ];
then then
echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log
else else
echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log echo "# 4 MPI-tasks FAILED" | tee -a $EXDIR/test.log
fi fi
###################################################### ######################################################