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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1404 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ballabio 2004-10-27 14:38:39 +00:00
parent abb6f7a549
commit a5d1539a70
1 changed files with 36 additions and 18 deletions
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54
examples/example21/run_example
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@ -239,9 +239,12 @@ KSOUT
1 4 1 4
EOF EOF
$ECHO " running the calculation with 32 H2O molecules...\c" $ECHO " running the calculation with 32 H2O molecules...\c"
#$FPMD_COMMAND < h2o-32.in > h2o-32.out if test "0$1" -ge 32 ; then
#$ECHO " done" $FPMD_COMMAND < h2o-32.in > h2o-32.out
$ECHO " skipped" # too big, don't run $ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation # molecular dynamics calculation
cat > h2o-64.in << EOF cat > h2o-64.in << EOF
@ -501,9 +504,12 @@ ATOMIC_POSITIONS (crystal)
H 0.0492 0.9894 0.9603 H 0.0492 0.9894 0.9603
EOF EOF
$ECHO " running the calculation with 64 H2O molecules...\c" $ECHO " running the calculation with 64 H2O molecules...\c"
#$FPMD_COMMAND < h2o-64.in > h2o-64.out if test "0$1" -ge 64 ; then
#$ECHO " done" $FPMD_COMMAND < h2o-64.in > h2o-64.out
$ECHO " skipped" # too big, don't run $ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation # molecular dynamics calculation
cat > h2o-128.in << EOF cat > h2o-128.in << EOF
@ -955,9 +961,12 @@ ATOMIC_POSITIONS (crystal)
H 0.0492 0.9947 0.9603 H 0.0492 0.9947 0.9603
EOF EOF
$ECHO " running the calculation with 128 H2O molecules...\c" $ECHO " running the calculation with 128 H2O molecules...\c"
#$FPMD_COMMAND < h2o-128.in > h2o-128.out if test "0$1" -ge 128 ; then
#$ECHO " done" $FPMD_COMMAND < h2o-128.in > h2o-128.out
$ECHO " skipped" # too big, don't run $ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation # molecular dynamics calculation
cat > h2o-256.in << EOF cat > h2o-256.in << EOF
@ -1793,9 +1802,12 @@ ATOMIC_POSITIONS (crystal)
H 0.5246 0.9947 0.9603 H 0.5246 0.9947 0.9603
EOF EOF
$ECHO " running the calculation with 256 H2O molecules...\c" $ECHO " running the calculation with 256 H2O molecules...\c"
#$FPMD_COMMAND < h2o-256.in > h2o-256.out if test "0$1" -ge 256 ; then
#$ECHO " done" $FPMD_COMMAND < h2o-256.in > h2o-256.out
$ECHO " skipped" # too big, don't run $ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation # molecular dynamics calculation
cat > h2o-384.in << EOF cat > h2o-384.in << EOF
@ -3015,9 +3027,12 @@ ATOMIC_POSITIONS (crystal)
H 0.5246 0.9947 0.9736 H 0.5246 0.9947 0.9736
EOF EOF
$ECHO " running the calculation with 384 H2O molecules...\c" $ECHO " running the calculation with 384 H2O molecules...\c"
#$FPMD_COMMAND < h2o-384.in > h2o-384.out if test "0$1" -ge 384 ; then
#$ECHO " done" $FPMD_COMMAND < h2o-384.in > h2o-384.out
$ECHO " skipped" # too big, don't run $ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
# molecular dynamics calculation # molecular dynamics calculation
cat > h2o-512.in << EOF cat > h2o-512.in << EOF
@ -4621,9 +4636,12 @@ ATOMIC_POSITIONS (crystal)
H 0.5246 0.9947 0.9802 H 0.5246 0.9947 0.9802
EOF EOF
$ECHO " running the calculation with 512 H2O molecules...\c" $ECHO " running the calculation with 512 H2O molecules...\c"
#$FPMD_COMMAND < h2o-512.in > h2o-512.out if test "0$1" -ge 512 ; then
#$ECHO " done" $FPMD_COMMAND < h2o-512.in > h2o-512.out
$ECHO " skipped" # too big, don't run $ECHO " done"
else
$ECHO " skipped" # too big, don't run
fi
$ECHO $ECHO
$ECHO "$EXAMPLE_DIR : done" $ECHO "$EXAMPLE_DIR : done"