added linking option for FFTW.

which LAPACK installation is used can now be selected by switching on IKML, ACML, or LAPACK path (in that order of preference) (multiuser environments now need to have system-wide installation locations for those libraries, since run_*_marc scripts are set once and for all to use them.)
2011-12-20 09:47:27 +00:00 · 2011-12-20 09:47:27 +00:00 · 2b6cb3bd84
parent c4a4c5cdca
commit 2b6cb3bd84
10 changed files with 130 additions and 58 deletions
--- a/installation/mods_MarcMentat/2010.2/Marc_tools/run_h_marc
+++ b/installation/mods_MarcMentat/2010.2/Marc_tools/run_h_marc
@ -1856,8 +1856,9 @@ fi
 #
 # user subroutine used
 #
-# add BLAS options for linking (taken from ACML, AMD CORE MATH LIBRARY)
-  AMD_BLAS=" -L %ACMLDIR%/ifort64_mp/lib -lacml_mp"
+# add BLAS and FFTW options for linking
+  BLAS="%BLAS%"
+  FFTW="%FFTW%"

  
  if test "$user"
@ -2835,7 +2836,8 @@ then
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
-    $AMD_BLAS   \
+    $BLAS   \
+    $FFTW   \
    $SYSLIBS  \
    $SECLIBS      || \
    {
@ -3127,7 +3129,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS  \
  $SECLIBS    || \
  {
@ -3418,7 +3421,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS \
  $SECLIBS         || \
  {
--- a/installation/mods_MarcMentat/2010.2/Marc_tools/run_marc
+++ b/installation/mods_MarcMentat/2010.2/Marc_tools/run_marc
@ -1856,8 +1856,9 @@ fi
 #
 # user subroutine used
 #
-# add BLAS options for linking (taken from ACML, AMD CORE MATH LIBRARY)
-  AMD_BLAS=" -L %ACMLDIR%/ifort64_mp/lib -lacml_mp"
+# add BLAS and FFTW options for linking
+  BLAS="%BLAS%"
+  FFTW="%FFTW%"

  
  if test "$user"
@ -2835,7 +2836,8 @@ then
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
-    $AMD_BLAS   \
+    $BLAS   \
+    $FFTW   \
    $SYSLIBS  \
    $SECLIBS      || \
    {
@ -3127,7 +3129,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS  \
  $SECLIBS    || \
  {
@ -3418,7 +3421,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS \
  $SECLIBS         || \
  {
--- a/installation/mods_MarcMentat/2010.2/Marc_tools/run_mp_marc
+++ b/installation/mods_MarcMentat/2010.2/Marc_tools/run_mp_marc
@ -1856,8 +1856,9 @@ fi
 #
 # user subroutine used
 #
-# add BLAS options for linking (taken from ACML, AMD CORE MATH LIBRARY)
-  AMD_BLAS=" -L %ACMLDIR%/ifort64_mp/lib -lacml_mp"
+# add BLAS and FFTW options for linking
+  BLAS="%BLAS%"
+  FFTW="%FFTW%"

  
  if test "$user"
@ -2835,7 +2836,8 @@ then
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
-    $AMD_BLAS   \
+    $BLAS   \
+    $FFTW   \
    $SYSLIBS  \
    $SECLIBS      || \
    {
@ -3127,7 +3129,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS  \
  $SECLIBS    || \
  {
@ -3418,7 +3421,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS \
  $SECLIBS         || \
  {
--- a/installation/mods_MarcMentat/2010/Marc_tools/run_h_marc
+++ b/installation/mods_MarcMentat/2010/Marc_tools/run_h_marc
@ -1817,8 +1817,9 @@ fi
 #
 # user subroutine used
 #
-# add BLAS options for linking (taken from ACML, AMD CORE MATH LIBRARY)
-  AMD_BLAS=" -L %ACMLDIR%/ifort64_mp/lib -lacml_mp"
+# add BLAS and FFTW options for linking
+  BLAS="%BLAS%"
+  FFTW="%FFTW%"

  if test "$user"
  then
@ -2770,7 +2771,8 @@ then
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
-    $AMD_BLAS   \
+    $BLAS   \
+    $FFTW   \
    $SYSLIBS          || \
    {
    echo "$0: link failed for ${user:+$userobj }$objs"
@ -3061,7 +3063,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS          || \
  {
    echo "$0: link failed for ${user:+$userobj }$objs"
@ -3351,7 +3354,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS          || \
  {
    echo "$0: link failed for ${user:+$userobj }$objs"
--- a/installation/mods_MarcMentat/2010/Marc_tools/run_marc
+++ b/installation/mods_MarcMentat/2010/Marc_tools/run_marc
@ -1817,8 +1817,9 @@ fi
 #
 # user subroutine used
 #
-# add BLAS options for linking (taken from ACML, AMD CORE MATH LIBRARY)
-  AMD_BLAS=" -L %ACMLDIR%/ifort64_mp/lib -lacml_mp"
+# add BLAS and FFTW options for linking
+  BLAS="%BLAS%"
+  FFTW="%FFTW%"

  
  if test "$user"
@ -2771,7 +2772,8 @@ then
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
-    $AMD_BLAS   \
+    $BLAS   \
+    $FFTW   \
    $SYSLIBS          || \
    {
    echo "$0: link failed for ${user:+$userobj }$objs"
@ -3062,7 +3064,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS          || \
  {
    echo "$0: link failed for ${user:+$userobj }$objs"
@ -3352,7 +3355,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS          || \
  {
    echo "$0: link failed for ${user:+$userobj }$objs"
--- a/installation/mods_MarcMentat/2010/Marc_tools/run_mp_marc
+++ b/installation/mods_MarcMentat/2010/Marc_tools/run_mp_marc
@ -1817,8 +1817,9 @@ fi
 #
 # user subroutine used
 #
-# add BLAS options for linking (taken from ACML, AMD CORE MATH LIBRARY)
-  AMD_BLAS=" -L %ACMLDIR%/ifort64_mp/lib -lacml_mp"
+# add BLAS and FFTW options for linking
+  BLAS="%BLAS%"
+  FFTW="%FFTW%"

  if test "$user"
  then
@ -2770,7 +2771,8 @@ then
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
-    $AMD_BLAS   \
+    $BLAS   \
+    $FFTW   \
    $SYSLIBS          || \
    {
    echo "$0: link failed for ${user:+$userobj }$objs"
@ -3061,7 +3063,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS          || \
  {
    echo "$0: link failed for ${user:+$userobj }$objs"
@ -3351,7 +3354,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS          || \
  {
    echo "$0: link failed for ${user:+$userobj }$objs"
--- a/installation/mods_MarcMentat/2011/Marc_tools/run_h_marc
+++ b/installation/mods_MarcMentat/2011/Marc_tools/run_h_marc
@ -1856,8 +1856,9 @@ fi
 #
 # user subroutine used
 #
-# add BLAS options for linking (taken from ACML, AMD CORE MATH LIBRARY)
-  AMD_BLAS=" -L %ACMLDIR%/ifort64_mp/lib -lacml_mp"
+# add BLAS and FFTW options for linking
+  BLAS="%BLAS"
+  FFTW="%FFTW"

  
  if test "$user"
@ -2835,7 +2836,8 @@ then
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
-    $AMD_BLAS   \
+    $BLAS   \
+    $FFTW   \
    $SYSLIBS  \
    $SECLIBS      || \
    {
@ -3127,7 +3129,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS  \
  $SECLIBS    || \
  {
@ -3418,7 +3421,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS \
  $SECLIBS         || \
  {
--- a/installation/mods_MarcMentat/2011/Marc_tools/run_marc
+++ b/installation/mods_MarcMentat/2011/Marc_tools/run_marc
@ -1856,9 +1856,9 @@ fi
 #
 # user subroutine used
 #
-# add BLAS options for linking (taken from ACML, AMD CORE MATH LIBRARY)
-  AMD_BLAS=" -L %ACMLDIR%/ifort64_mp/lib -lacml_mp"
-
+# add BLAS and FFTW options for linking
+  BLAS="%BLAS%"
+  FFTW="%FFTW%"
  
  if test "$user"
  then
@ -2835,7 +2835,8 @@ then
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
-    $AMD_BLAS   \
+    $BLAS   \
+    $FFTW   \
    $SYSLIBS  \
    $SECLIBS      || \
    {
@ -3127,7 +3128,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS  \
  $SECLIBS    || \
  {
@ -3418,7 +3420,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS \
  $SECLIBS         || \
  {
--- a/installation/mods_MarcMentat/2011/Marc_tools/run_mp_marc
+++ b/installation/mods_MarcMentat/2011/Marc_tools/run_mp_marc
@ -1856,8 +1856,9 @@ fi
 #
 # user subroutine used
 #
-# add BLAS options for linking (taken from ACML, AMD CORE MATH LIBRARY)
-  AMD_BLAS=" -L %ACMLDIR%/ifort64_mp/lib -lacml_mp"
+# add BLAS and FFTW options for linking
+  BLAS="%BLAS%"
+  FFTW="%FFTW%"

  
  if test "$user"
@ -2835,7 +2836,8 @@ then
    $TKLIBS  \
    $MRCLIBS     \
    $METISLIBS \
-    $AMD_BLAS   \
+    $BLAS   \
+    $FFTW   \
    $SYSLIBS  \
    $SECLIBS      || \
    {
@ -3127,7 +3129,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS  \
  $SECLIBS    || \
  {
@ -3418,7 +3421,8 @@ then
  $TKLIBS  \
  $MRCLIBS     \
  $METISLIBS \
-  $AMD_BLAS   \
+  $BLAS   \
+  $FFTW   \
  $SYSLIBS \
  $SECLIBS         || \
  {
--- a/installation/mods_MarcMentat/apply_DAMASK_modifications
+++ b/installation/mods_MarcMentat/apply_DAMASK_modifications
@ -32,21 +32,58 @@ done
 INSTALLDIR=${INSTALLDIR%/}               # remove trailing slash
 echo "MSC installation path: $INSTALLDIR"

-ACMLDIR=''
+BLASDIR=''
+FFTWDIR=''
 if [ -f $WORKINGDIR/../../lib/pathinfo ]; then
+  IKMLDIR=`grep ikml $WORKINGDIR/../../lib/pathinfo | head -n1 | awk 'BEGIN { FS = "[ \t]+" } ; { print $2 }'`
  ACMLDIR=`grep acml $WORKINGDIR/../../lib/pathinfo | head -n1 | awk 'BEGIN { FS = "[ \t]+" } ; { print $2 }'`
-fi
-while [ ! -d "$ACMLDIR" ] || [ -z "$ACMLDIR" ]
-do
-  echo "Input path of ACML installation: [${DEFAULT_ACMLDIR}]"
-  read ACMLDIR
-  if [ -z $ACMLDIR ]; then
-    ACMLDIR=${DEFAULT_ACMLDIR}
+  LAPACKDIR=`grep lapack $WORKINGDIR/../../lib/pathinfo | head -n1 | awk 'BEGIN { FS = "[ \t]+" } ; { print $2 }'`
+  FFTWDIR=`grep fftw $WORKINGDIR/../../lib/pathinfo | head -n1 | awk 'BEGIN { FS = "[ \t]+" } ; { print $2 }'`
+  if [ -d "$IKMLDIR" ]
+    BLASDIR=$IKMLDIR
+    BLASTYPE='IKML'
+  elif [ -d "$ACMLDIR" ]
+    BLASDIR=$ACMLDIR
+    BLASTYPE='ACML'
+  elif [ -d "$LAPACKDIR" ]
+    BLASDIR=$LAPACKDIR
+    BLASTYPE='LAPACK'
  fi
+fi
+
+while [ ! -d "$BLASDIR" ] || [ -z "$BLASDIR" ]
+do
+  echo "Input path of BLAS installation:"
+  read BLASDIR
+  echo "Input path of BLAS installation [IKML | ACML | LAPACK]:"
+  read BLASTYPE
 done

-ACMLDIR=${ACMLDIR%/}               # remove trailing slash
-echo "ACML installation path: $ACMLDIR"
+if [ ! -d "$FFTWDIR" ]
+  echo "error, FFTW must be installed and specified in DAMASK_ROOT/lib/pathinfo"
+  exit
+fi
+
+BLASDIR=${BLASDIR%/}               # remove trailing slash
+FFTWDIR=${FFTWDIR%/}               # remove trailing slash
+
+case $BLASTYPE in
+    IKML | ikml) 
+    BLAS=" -mkl"
+    ;;
+    ACML | acml) 
+    BLAS=" -L $BLASDIR/ifort64_mp/lib -lacml_mp"
+    ;;
+    LAPACK | lapack) 
+    BLAS=" -L $BLASDIR/lib -llapack"
+    ;;
+    *)
+    echo "error, BLAS type must be IKML, ACML, or LAPACK"
+    exit
+    ;;
+esac
+
+FFTW=" -L${FFTWDIR}/lib -lfftw3_threads -lfftw3"

 # tools
 echo ''
@ -61,8 +98,9 @@ for filename in 'comp_user' \
                'include_linux64'; do
  cp $WORKINGDIR/$VERSION/Marc_tools/$filename $theDIR
  echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g"
-  echo $theDIR/$filename | xargs perl -pi -e "s:%ACMLDIR%:${ACMLDIR}:g"
  echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g"
+  echo $theDIR/$filename | xargs perl -pi -e "s:%BLAS%:${BLAS}:g"
+  echo $theDIR/$filename | xargs perl -pi -e "s:%FFTW%:${FFTW}:g"
  echo $filename
 done

@ -76,7 +114,6 @@ for filename in 'edit_window' \
                'submit3'; do
  cp $WORKINGDIR/$VERSION/Mentat_bin/$filename $theDIR
  echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g"
-  echo $theDIR/$filename | xargs perl -pi -e "s:%ACMLDIR%:${ACMLDIR}:g"
  echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g"
  echo $filename
 done