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Extended test script

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This commit is contained in:
Oliver Henrich
2021-11-17 13:12:44 +00:00
parent f733453f05
commit d178a5ffa3
1 changed files with 168 additions and 56 deletions
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224
examples/PACKAGES/cgdna/examples/test.sh
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@ -1,8 +1,9 @@
#! /bin/bash
DATE='2Jul21'
LMPDIR=/Users/ohenrich/Work/code/lammps
DATE='27Oct21'
TOL=1e-8
LMPDIR=/Users/ohenrich/Work/code/lammps
SRCDIR=$LMPDIR/src
EXDIR=$LMPDIR/examples/PACKAGES/cgdna/examples
@ -11,6 +12,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
cd $SRCDIR
make clean-all
make purge
make pu
make ps
make -j8 mpi
######################################################
@ -24,15 +28,27 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null
mv log.lammps log.$DATE.duplex1.g++.1
grep etot log.$DATE.duplex1.g++.1 > e_test.dat
grep etot ../log*1 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat
if [ $? -eq 0 ];
then
echo "# 1 MPI-task passed"
else
echo "# 1 MPI-task unsuccessful"
fi
mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null
mv log.lammps log.$DATE.duplex1.g++.4
grep etot log.$DATE.duplex1.g++.4 > e_test.dat
grep etot ../log*4 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat
if [ $? -eq 0 ];
then
echo "# 4 MPI-tasks passed"
else
echo "# 4 MPI-tasks unsuccessful"
fi
######################################################
@ -47,15 +63,27 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.1
grep etot log.$DATE.duplex2.g++.1 > e_test.dat
grep etot ../log*1 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat
if [ $? -eq 0 ];
then
echo "# 1 MPI-task passed"
else
echo "# 1 MPI-task unsuccessful"
fi
mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.4
grep etot log.$DATE.duplex2.g++.4 > e_test.dat
grep etot ../log*4 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat
if [ $? -eq 0 ];
then
echo "# 4 MPI-tasks passed"
else
echo "# 4 MPI-tasks unsuccessful"
fi
######################################################
@ -70,15 +98,27 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
mpirun -np 1 ./lmp_mpi < in.duplex1 > /dev/null
mv log.lammps log.$DATE.duplex1.g++.1
grep etot log.$DATE.duplex1.g++.1 > e_test.dat
grep etot ../log*1 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex1.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat
if [ $? -eq 0 ];
then
echo "# 1 MPI-task passed"
else
echo "# 1 MPI-task unsuccessful"
fi
mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null
mv log.lammps log.$DATE.duplex1.g++.4
grep etot log.$DATE.duplex1.g++.4 > e_test.dat
grep etot ../log*4 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex1.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat
if [ $? -eq 0 ];
then
echo "# 4 MPI-tasks passed"
else
echo "# 4 MPI-tasks unsuccessful"
fi
######################################################
@ -93,15 +133,27 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.1
grep etot log.$DATE.duplex2.g++.1 > e_test.dat
grep etot ../log*1 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat
if [ $? -eq 0 ];
then
echo "# 1 MPI-task passed"
else
echo "# 1 MPI-task unsuccessful"
fi
mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.4
grep etot log.$DATE.duplex2.g++.4 > e_test.dat
grep etot ../log*4 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat
if [ $? -eq 0 ];
then
echo "# 4 MPI-tasks passed"
else
echo "# 4 MPI-tasks unsuccessful"
fi
######################################################
@ -116,15 +168,27 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
mpirun -np 1 ./lmp_mpi < in.duplex3 > /dev/null
mv log.lammps log.$DATE.duplex3.g++.1
grep etot log.$DATE.duplex3.g++.1 > e_test.dat
grep etot ../log*1 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex3.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat
if [ $? -eq 0 ];
then
echo "# 1 MPI-task passed"
else
echo "# 1 MPI-task unsuccessful"
fi
mpirun -np 4 ./lmp_mpi < in.duplex3 > /dev/null
mv log.lammps log.$DATE.duplex3.g++.4
grep etot log.$DATE.duplex3.g++.4 > e_test.dat
grep etot ../log*4 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex3.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat
if [ $? -eq 0 ];
then
echo "# 4 MPI-tasks passed"
else
echo "# 4 MPI-tasks unsuccessful"
fi
######################################################
@ -141,27 +205,51 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
mpirun -np 1 ./lmp_mpi < in.duplex4.4type > /dev/null
mv log.lammps log.$DATE.duplex4.4type.g++.1
grep etot log.$DATE.duplex4.4type.g++.1 > e_test.dat
grep etot ../log*4type*1 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex4.4type.g++.1 > e_test.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
if [ $? -eq 0 ];
then
echo "# 1 MPI-task 4 types passed"
else
echo "# 1 MPI-task 4 types unsuccessful"
fi
mpirun -np 4 ./lmp_mpi < in.duplex4.4type > /dev/null
mv log.lammps log.$DATE.duplex4.4type.g++.4
grep etot log.$DATE.duplex4.4type.g++.4 > e_test.dat
grep etot ../log*4type*4 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex4.4type.g++.4 > e_test.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
if [ $? -eq 0 ];
then
echo "# 4 MPI-tasks 4 types passed"
else
echo "# 4 MPI-tasks 4 types unsuccessful"
fi
mpirun -np 1 ./lmp_mpi < in.duplex4.8type > /dev/null
mv log.lammps log.$DATE.duplex4.8type.g++.1
grep etot log.$DATE.duplex4.8type.g++.1 > e_test.dat
grep etot ../log*8type*1 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex4.8type.g++.1 > e_test.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
if [ $? -eq 0 ];
then
echo "# 1 MPI-task 8 types passed"
else
echo "# 1 MPI-task 8 types unsuccessful"
fi
mpirun -np 4 ./lmp_mpi < in.duplex4.8type > /dev/null
mv log.lammps log.$DATE.duplex4.8type.g++.4
grep etot log.$DATE.duplex4.8type.g++.4 > e_test.dat
grep etot ../log*8type*4 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex4.8type.g++.4 > e_test.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
if [ $? -eq 0 ];
then
echo "# 4 MPI-tasks 8 types passed"
else
echo "# 4 MPI-tasks 8 types unsuccessful"
fi
######################################################
@ -176,15 +264,27 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
mpirun -np 1 ./lmp_mpi < in.dsring > /dev/null
mv log.lammps log.$DATE.dsring.g++.1
grep etot log.$DATE.dsring.g++.1 > e_test.dat
grep etot ../log*1 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.dsring.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat
if [ $? -eq 0 ];
then
echo "# 1 MPI-task passed"
else
echo "# 1 MPI-task unsuccessful"
fi
mpirun -np 4 ./lmp_mpi < in.dsring > /dev/null
mv log.lammps log.$DATE.dsring.g++.4
grep etot log.$DATE.dsring.g++.4 > e_test.dat
grep etot ../log*4 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.dsring.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat
if [ $? -eq 0 ];
then
echo "# 4 MPI-tasks passed"
else
echo "# 4 MPI-tasks unsuccessful"
fi
######################################################
@ -199,15 +299,27 @@ if [ $# -eq 1 ] && [ $1 = run ]; then
mpirun -np 1 ./lmp_mpi < in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.1
grep etot log.$DATE.duplex2.g++.1 > e_test.dat
grep etot ../log*1 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex2.g++.1 > e_test.1.dat
grep etot ../log*1 > e_old.1.dat
ndiff -relerr $TOL e_test.1.dat e_old.1.dat
if [ $? -eq 0 ];
then
echo "# 1 MPI-task passed"
else
echo "# 1 MPI-task unsuccessful"
fi
mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null
mv log.lammps log.$DATE.duplex2.g++.4
grep etot log.$DATE.duplex2.g++.4 > e_test.dat
grep etot ../log*4 > e_old.dat
ndiff -relerr 1e-8 e_test.dat e_old.dat
grep etot log.$DATE.duplex2.g++.4 > e_test.4.dat
grep etot ../log*4 > e_old.4.dat
ndiff -relerr $TOL e_test.4.dat e_old.4.dat
if [ $? -eq 0 ];
then
echo "# 4 MPI-tasks passed"
else
echo "# 4 MPI-tasks unsuccessful"
fi
######################################################
echo '# Done'