diff --git a/examples/PACKAGES/cgdna/examples/test.sh b/examples/PACKAGES/cgdna/examples/test.sh index 2e68ccab08..152047b94b 100755 --- a/examples/PACKAGES/cgdna/examples/test.sh +++ b/examples/PACKAGES/cgdna/examples/test.sh @@ -1,6 +1,6 @@ #! /bin/bash -DATE='27Oct21' +DATE='14Dec21' TOL=1e-8 LMPDIR=/Users/ohenrich/Work/code/lammps @@ -8,17 +8,17 @@ SRCDIR=$LMPDIR/src EXDIR=$LMPDIR/examples/PACKAGES/cgdna/examples if [ $# -eq 1 ] && [ $1 = run ]; then - echo '# Compiling executable in' $SRCDIR + echo '# Compiling executable in' $SRCDIR | tee -a $EXDIR/test.log cd $SRCDIR - make clean-all - make purge - make pu - make ps - make -j8 mpi + make clean-all | tee -a $EXDIR/test.log + make purge | tee -a $EXDIR/test.log + make pu | tee -a $EXDIR/test.log + make ps | tee -a $EXDIR/test.log + make -j8 mpi | tee -a $EXDIR/test.log ###################################################### - echo '# Running oxDNA duplex1 test' + echo '# Running oxDNA duplex1 test' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA/duplex1 mkdir test cd test @@ -33,9 +33,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then - echo "# 1 MPI-task passed" + echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" + echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null @@ -45,15 +45,15 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then - echo "# 4 MPI-tasks passed" + echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" + echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA duplex2 test' + echo '# Running oxDNA duplex2 test' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA/duplex2 mkdir test cd test @@ -68,9 +68,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then - echo "# 1 MPI-task passed" + echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" + echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null @@ -80,15 +80,15 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then - echo "# 4 MPI-tasks passed" + echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" + echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 duplex1 test' + echo '# Running oxDNA2 duplex1 test' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex1 mkdir test cd test @@ -103,9 +103,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then - echo "# 1 MPI-task passed" + echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" + echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 4 ./lmp_mpi < in.duplex1 > /dev/null @@ -115,15 +115,15 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then - echo "# 4 MPI-tasks passed" + echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" + echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 duplex2 test' + echo '# Running oxDNA2 duplex2 test' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex2 mkdir test cd test @@ -138,9 +138,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then - echo "# 1 MPI-task passed" + echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" + echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null @@ -150,15 +150,15 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then - echo "# 4 MPI-tasks passed" + echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" + echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 duplex3 test' + echo '# Running oxDNA2 duplex3 test' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/duplex3 mkdir test cd test @@ -173,9 +173,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then - echo "# 1 MPI-task passed" + echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" + echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 4 ./lmp_mpi < in.duplex3 > /dev/null @@ -185,15 +185,15 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then - echo "# 4 MPI-tasks passed" + echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" + echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 unique_bp test' + echo '# Running oxDNA2 unique_bp test' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/unique_bp mkdir test cd test @@ -210,9 +210,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.4type.1.dat e_old.4type.1.dat if [ $? -eq 0 ]; then - echo "# 1 MPI-task 4 types passed" + echo "# 1 MPI-task 4 types passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task 4 types unsuccessful" + echo "# 1 MPI-task 4 types unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 4 ./lmp_mpi < in.duplex4.4type > /dev/null @@ -222,9 +222,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.4type.4.dat e_old.4type.4.dat if [ $? -eq 0 ]; then - echo "# 4 MPI-tasks 4 types passed" + echo "# 4 MPI-tasks 4 types passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks 4 types unsuccessful" + echo "# 4 MPI-tasks 4 types unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 1 ./lmp_mpi < in.duplex4.8type > /dev/null @@ -234,9 +234,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.8type.1.dat e_old.8type.1.dat if [ $? -eq 0 ]; then - echo "# 1 MPI-task 8 types passed" + echo "# 1 MPI-task 8 types passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task 8 types unsuccessful" + echo "# 1 MPI-task 8 types unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 4 ./lmp_mpi < in.duplex4.8type > /dev/null @@ -246,15 +246,15 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.8type.4.dat e_old.8type.4.dat if [ $? -eq 0 ]; then - echo "# 4 MPI-tasks 8 types passed" + echo "# 4 MPI-tasks 8 types passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks 8 types unsuccessful" + echo "# 4 MPI-tasks 8 types unsuccessful" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxDNA2 dsring test' + echo '# Running oxDNA2 dsring test' | tee -a $EXDIR/test.log cd $EXDIR/oxDNA2/dsring mkdir test cd test @@ -269,9 +269,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then - echo "# 1 MPI-task passed" + echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" + echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 4 ./lmp_mpi < in.dsring > /dev/null @@ -281,15 +281,15 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then - echo "# 4 MPI-tasks passed" + echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" + echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log fi ###################################################### ###################################################### - echo '# Running oxRNA2 duplex2 test' + echo '# Running oxRNA2 duplex2 test' | tee -a $EXDIR/test.log cd $EXDIR/oxRNA2/duplex2 mkdir test cd test @@ -304,9 +304,9 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.1.dat e_old.1.dat if [ $? -eq 0 ]; then - echo "# 1 MPI-task passed" + echo "# 1 MPI-task passed" | tee -a $EXDIR/test.log else - echo "# 1 MPI-task unsuccessful" + echo "# 1 MPI-task unsuccessful" | tee -a $EXDIR/test.log fi mpirun -np 4 ./lmp_mpi < in.duplex2 > /dev/null @@ -316,13 +316,13 @@ if [ $# -eq 1 ] && [ $1 = run ]; then ndiff -relerr $TOL e_test.4.dat e_old.4.dat if [ $? -eq 0 ]; then - echo "# 4 MPI-tasks passed" + echo "# 4 MPI-tasks passed" | tee -a $EXDIR/test.log else - echo "# 4 MPI-tasks unsuccessful" + echo "# 4 MPI-tasks unsuccessful" | tee -a $EXDIR/test.log fi ###################################################### - echo '# Done' + echo '# Done' | tee -a $EXDIR/test.log elif [ $# -eq 1 ] && [ $1 = clean ]; then echo '# Deleting test directories' @@ -334,6 +334,7 @@ elif [ $# -eq 1 ] && [ $1 = clean ]; then rm -rf $EXDIR/oxDNA2/unique_bp/test rm -rf $EXDIR/oxDNA2/dsring/test rm -rf $EXDIR/oxRNA2/duplex2/test + rm -rf $EXDIR/test.log echo '# Done' else