GAMESS-2013May01 for PRIMERGY

ウェブページ

http://www.msg.ameslab.gov/GAMESS/GAMESS.html

バージョン

May 1, 2013

ビルド環境

• Intel Compiler 13.1.1.163
• Intel MPI 4.0.2.003

ビルドに必要なファイル

• gamess-2013May01.tar.gz (GAMESSのウェブページからダウンロードしたもの)
• rungms.patch

rungms.patchの内容

--- rungms    2013-08-20 17:19:34.411587000 +0900
+++ rungms.new    2013-08-20 17:19:20.322722000 +0900
@@ -59,10 +59,10 @@
 #       both Sun Grid Engine (SGE), and Portable Batch System (PBS).
 #       See also a very old LoadLeveler "ll-gms" for some IBM systems.
 #
-set TARGET=sockets
-set SCR=/scr/$USER
-set USERSCR=~$USER/scr
-set GMSPATH=/u1/mike/gamess
+set TARGET=mpi
+set SCR=/work/users/$USER/scr.$$
+if (! -d $SCR) mkdir $SCR
+set GMSPATH=/local/apl/pg/gamess2013May01
 #
 set JOB=$1      # name of the input file xxx.inp, give only the xxx part
 set VERNO=$2    # revision number of the executable created by 'lked' step
@@ -92,16 +92,10 @@
    uniq $TMPDIR/machines
 endif
 if ($SCHED == PBS) then
-   set SCR=/scratch/$PBS_JOBID
+#   set SCR=/scratch/$PBS_JOBID
    echo "PBS has assigned the following compute nodes to this run:"
    uniq $PBS_NODEFILE
 endif
-#
-echo "Available scratch disk space (Kbyte units) at beginning of the job is"
-df -k $SCR
-echo "GAMESS temporary binary files will be written to $SCR"
-echo "GAMESS supplementary output files will be written to $USERSCR"
-
 #        this added as experiment, February 2007
 #        its intent is to detect large arrays allocated off the stack
 limit stacksize 8192
@@ -134,6 +128,15 @@
    endif
 endif
 
+set dir=`dirname $JOB`
+set USERSCR=`cd $dir; pwd`
+
+#
+echo "Available scratch disk space (Kbyte units) at beginning of the job is"
+df -k $SCR
+echo "GAMESS temporary binary files will be written to $SCR"
+echo "GAMESS supplementary output files will be written to $USERSCR"
+
 #    define many environment variables setting up file names.
 #    anything can be overridden by a user's own choice, read 2nd.
 source $GMSPATH/gms-files.csh
@@ -742,7 +745,7 @@
       setenv I_MPI_DEBUG 0
       setenv I_MPI_STATS 0
       setenv I_MPI_FABRICS dapl
-      setenv I_MPI_DAT_LIBRARY libdat2.so
+      setenv I_MPI_DAT_LIBRARY libdat2.so.2
       #      in case someone wants to try the "tag matching interface",
       #      an option which unfortunately ignores the WAIT_MODE in 4.0.2!
       #--setenv I_MPI_FABRICS tmi
@@ -1436,6 +1439,7 @@
 echo Files used on the master node $master were:
 ls -lF $SCR/$JOB.*
 rm -f  $SCR/$JOB.F*
+rm -f  $SCR/$JOB.nodes.mpd
 #
 #   Clean/Rescue any files created by the VB2000 plug-in
 if (-e $SCR/$JOB.V84)        mv $SCR/$JOB.V84     $USERSCR
@@ -1447,13 +1451,13 @@
 if (-e $SCR/$JOB.molf)       mv $SCR/$JOB.molf    $USERSCR
 if (-e $SCR/$JOB.mkl)        mv $SCR/$JOB.mkl     $USERSCR
 if (-e $SCR/$JOB.xyz)        mv $SCR/$JOB.xyz     $USERSCR
-ls $SCR/${JOB}-*.cube > $SCR/${JOB}.lis
+(ls $SCR/${JOB}-*.cube > $SCR/${JOB}.lis) >& /dev/null
 if (! -z $SCR/${JOB}.lis) mv $SCR/${JOB}*.cube $USERSCR
 rm -f $SCR/${JOB}.lis
-ls $SCR/${JOB}-*.grd > $SCR/${JOB}.lis
+(ls $SCR/${JOB}-*.grd > $SCR/${JOB}.lis) >& /dev/null
 if (! -z $SCR/${JOB}.lis) mv $SCR/${JOB}*.grd $USERSCR
 rm -f $SCR/${JOB}.lis
-ls $SCR/${JOB}-*.csv > $SCR/${JOB}.lis
+(ls $SCR/${JOB}-*.csv > $SCR/${JOB}.lis) >& /dev/null
 if (! -z $SCR/${JOB}.lis) mv $SCR/${JOB}*.csv $USERSCR
 rm -f $SCR/${JOB}.lis
 #
@@ -1487,37 +1491,37 @@
 #    We have inherited a file of unique node names from above.
 #    There is an option to rescue the output files from group DDI runs,
 #    such as FMO, in case you need to see the other group's outputs.
-if ($TARGET == mpi) then
-   set nnodes=`wc -l $HOSTFILE`
-   set nnodes=$nnodes[1]
-   @ n=1
-   set master=`hostname`
-           # burn off the .local suffix in our cluster's hostname
-   set master=$master:r
-   while ($n <= $nnodes)
-      set host=`sed -n -e "$n p" $HOSTFILE`
-           # in case of openMPI, unwanted stuff may follow the hostname
-      set host=$host[1]
-      if ($host != $master) then
-         echo Files used on node $host were:
-         #---------FMO rescue------
-         #--if ($GDDIjob == true) then
-         #--   echo "========= OUTPUT from node $host is =============="
-         #--   ssh $host -l $USER "cat $SCR/$JOB.F06*"
-         #--endif
-         #---------FMO rescue------
-         ssh $host -l $USER "ls -l $SCR/$JOB.*"
-         ssh $host -l $USER "rm -f $SCR/$JOB.*"
-      endif
-      @ n++
-   end
-#          clean off the last file on the master's scratch disk.
-   rm -f $HOSTFILE
-   #
-   if ($?I_MPI_STATS) then
-      if ($I_MPI_STATS > 0) mv $SCR/stats.txt ~/$JOB.$NCPUS.stats
-   endif
-endif
+###if ($TARGET == mpi) then
+###   set nnodes=`wc -l $HOSTFILE`
+###   set nnodes=$nnodes[1]
+###   @ n=1
+###   set master=`hostname`
+###           # burn off the .local suffix in our cluster's hostname
+###   set master=$master:r
+###   while ($n <= $nnodes)
+###      set host=`sed -n -e "$n p" $HOSTFILE`
+###           # in case of openMPI, unwanted stuff may follow the hostname
+###      set host=$host[1]
+###      if ($host != $master) then
+###         echo Files used on node $host were:
+###         #---------FMO rescue------
+###         #--if ($GDDIjob == true) then
+###         #--   echo "========= OUTPUT from node $host is =============="
+###         #--   ssh $host -l $USER "cat $SCR/$JOB.F06*"
+###         #--endif
+###         #---------FMO rescue------
+###         ssh $host -l $USER "ls -l $SCR/$JOB.*"
+###         ssh $host -l $USER "rm -f $SCR/$JOB.*"
+###      endif
+###      @ n++
+###   end
+####          clean off the last file on the master's scratch disk.
+###   rm -f $HOSTFILE
+###   #
+###   if ($?I_MPI_STATS) then
+###      if ($I_MPI_STATS > 0) mv $SCR/stats.txt ~/$JOB.$NCPUS.stats
+###   endif
+###endif
 #
 #   IBM SP cleanup code...might need to be something other than 'rsh'.
 #

ビルド手順

#!/bin/csh -f
umask 022
set file_gamess=/home/users/${USER}/build/gamess2013May01/gamess-2013May01.tar.gz
set work=/work/users/${USER}
set gamess=gamess2013May01
set patch_rungms=/home/users/${USER}/build/gamess2013May01/ccpg/rungms.patch
#----------------------------------------------------------------------------
cd ${work}
if (-d ${gamess}) then
  mv ${gamess} ${gamess}-erase
  rm -rf ${gamess}-erase &
endif
#----------------------------------------------------------------------------
tar xzf ${file_gamess}
mv gamess ${gamess}
cd ${work}/${gamess}
expect <<EXPECT
spawn ./config
expect "After the new window is open"
send "\r"
expect "please enter your target machine name:"
send "linux64\r"
expect "GAMESS directory?"
send "\r"
expect "GAMESS build directory?"
send "\r"
expect "Version?"
send "\r"
expect "Please enter your choice of FORTRAN:"
send "ifort\r"
expect "Version?"
send "12\r"
expect "hit <return> to continue after digesting this message."
send "\r"
expect "hit <return> to continue to the math library setup."
send "\r"
expect "Enter your choice of 'mkl' or 'atlas' or 'acml' or 'none':"
send "mkl\r"
expect "MKL pathname?"
send "/opt/intel/mkl\r"
expect "MKL version (or 'skip')?"
send "skip\r"
expect "hit <return> after you have digested this warning."
send "\r"
expect "please hit <return> to compile the GAMESS source code activator"
send "\r"
expect "please hit <return> to set up your network for Linux clusters."
send "\r"
expect "communication library ('sockets' or 'mpi')?"
send "mpi\r"
expect "Enter MPI library (impi, mvapich2, mpt, sockets):"
send "impi\r"
expect "Please enter your impi's location:"
send "/opt/intel/impi/4.0.2.003\r"
expect "Do you want to try LIBCCHEM"
send "no\r"
expect eof
EXPECT
#----------------------------------------------------------------------------
cd ${work}/${gamess}/ddi
./compddi >& compddi.log
cd ${work}/${gamess}
./compall >& compall.log
./lked >& lked.log
#----------------------------------------------------------------------------
chmod -R o-rwx source object
find . -name "src" | xargs chmod -R o-rwx
#----------------------------------------------------------------------------
patch -p0 < ${patch_rungms}