diff --git a/examples/example21/run_example b/examples/example21/run_example index e4b66b38e..123aff3e6 100755 --- a/examples/example21/run_example +++ b/examples/example21/run_example @@ -239,9 +239,12 @@ KSOUT 1 4 EOF $ECHO " running the calculation with 32 H2O molecules...\c" -#$FPMD_COMMAND < h2o-32.in > h2o-32.out -#$ECHO " done" -$ECHO " skipped" # too big, don't run +if test "0$1" -ge 32 ; then + $FPMD_COMMAND < h2o-32.in > h2o-32.out + $ECHO " done" +else + $ECHO " skipped" # too big, don't run +fi # molecular dynamics calculation cat > h2o-64.in << EOF @@ -501,9 +504,12 @@ ATOMIC_POSITIONS (crystal) H 0.0492 0.9894 0.9603 EOF $ECHO " running the calculation with 64 H2O molecules...\c" -#$FPMD_COMMAND < h2o-64.in > h2o-64.out -#$ECHO " done" -$ECHO " skipped" # too big, don't run +if test "0$1" -ge 64 ; then + $FPMD_COMMAND < h2o-64.in > h2o-64.out + $ECHO " done" +else + $ECHO " skipped" # too big, don't run +fi # molecular dynamics calculation cat > h2o-128.in << EOF @@ -955,9 +961,12 @@ ATOMIC_POSITIONS (crystal) H 0.0492 0.9947 0.9603 EOF $ECHO " running the calculation with 128 H2O molecules...\c" -#$FPMD_COMMAND < h2o-128.in > h2o-128.out -#$ECHO " done" -$ECHO " skipped" # too big, don't run +if test "0$1" -ge 128 ; then + $FPMD_COMMAND < h2o-128.in > h2o-128.out + $ECHO " done" +else + $ECHO " skipped" # too big, don't run +fi # molecular dynamics calculation cat > h2o-256.in << EOF @@ -1793,9 +1802,12 @@ ATOMIC_POSITIONS (crystal) H 0.5246 0.9947 0.9603 EOF $ECHO " running the calculation with 256 H2O molecules...\c" -#$FPMD_COMMAND < h2o-256.in > h2o-256.out -#$ECHO " done" -$ECHO " skipped" # too big, don't run +if test "0$1" -ge 256 ; then + $FPMD_COMMAND < h2o-256.in > h2o-256.out + $ECHO " done" +else + $ECHO " skipped" # too big, don't run +fi # molecular dynamics calculation cat > h2o-384.in << EOF @@ -3015,9 +3027,12 @@ ATOMIC_POSITIONS (crystal) H 0.5246 0.9947 0.9736 EOF $ECHO " running the calculation with 384 H2O molecules...\c" -#$FPMD_COMMAND < h2o-384.in > h2o-384.out -#$ECHO " done" -$ECHO " skipped" # too big, don't run +if test "0$1" -ge 384 ; then + $FPMD_COMMAND < h2o-384.in > h2o-384.out + $ECHO " done" +else + $ECHO " skipped" # too big, don't run +fi # molecular dynamics calculation cat > h2o-512.in << EOF @@ -4621,9 +4636,12 @@ ATOMIC_POSITIONS (crystal) H 0.5246 0.9947 0.9802 EOF $ECHO " running the calculation with 512 H2O molecules...\c" -#$FPMD_COMMAND < h2o-512.in > h2o-512.out -#$ECHO " done" -$ECHO " skipped" # too big, don't run +if test "0$1" -ge 512 ; then + $FPMD_COMMAND < h2o-512.in > h2o-512.out + $ECHO " done" +else + $ECHO " skipped" # too big, don't run +fi $ECHO $ECHO "$EXAMPLE_DIR : done"