# cd /etc/profile.d

# touch intel.sh

# vim intel.sh

export INTEL_COMPILER_TOPDIR="/opt/intel/Compiler/11.1/069"

. $INTEL_COMPILER_TOPDIR/bin/intel64/ifortvars_intel64.sh

. $INTEL_COMPILER_TOPDIR/bin/intel64/iccvars_intel64.sh

# tar -zxvf gamess-current.tar.tar

# cd gamess

# cd tools

# cp actvte.code actvte.f

# Replace all "*UNX" by " "(4 spaces with out " ") in the file actvte.f

# ifort -o actvte.x actvte.f

# rm actvte.f

# cd ..

# cd ddi

# vim compddi

## Set machine type (approximately line 18): ##

set TARGET=linux-ia64

## Set MPI communication layer (approximately line 48): ##

set COMM = mpi

## Set include directory for OpenMPI (approximately line 105): ##

## where is mpi header "mpi.h" is located ##

set MPI_INCLUDE_PATH = '-I/usr/mpi/intel/include'

## Build DDI with OpenMPI ##

# ./compddi

# cd ..

vim comp

## Set machine type (approximately line 15): ##

set TARGET=linux-ia64

## Set the GAMESS root directory (approximately line 16): ##

chdir /opt/gamess

## Uncomment (approximately line 1461): ##

setenv MKL_SERIAL YES

## Set machine type (approximately line 16): ##

set TARGET=linux-ia64

## Set the GAMESS root directory (approximately line 17): ##

chdir /opt/gamess

## Set to use Intel® C++ Compiler (approximately line 70): ##

if ($TARGET == linux-ia64) set CCOMP='icc'

# ./compall

# cd ..

## Set machine type (approximately line 18): ##

set TARGET=linux-ia64

## Set the GAMESS root directory (approximately line 19): ##

chdir /opt/games

## Check the  MKL environment (approximately line 511) is correct: for (x86_64)##

setenv  setenv MKLPATH `ls -d /opt/intel/mkl/*/lib/em64t`

set mklver=`ls /opt/intel/mkl`

## Set the message passing libraries in a single line (approximately line 710): ##

set MSG_LIBRARIES='../ddi/libddi.a -L/usr/local/lib -lmpi -lpthread'

# ./lked

## Set the target for execution to mpi (line 59): ##

set TARGET=mpi

## Set a directory SCR where large temporary files can reside(line 60): ##

set SCR=/scratch

## Correct the setting environment variables ERICFMT and MCPPATH (lines 127and 128): ##

setenv ERICFMT /opt/gamess/ericfmt.dat

setenv MCPPATH /opt/gamess/mcpdata

## Replace all “~$USER” by “/opt/gamess/tests”. Or by other directory. ##

## NOTE: Directory /scratch should exist. If no then create it. ##

## Replace all “/home/mike/gamess” by “/opt/gamess”. ##

## Correct the environment variables for Intel® MKL and OpenMPI (lines 948 and 953): ##

setenv LD_LIBRARY_PATH /opt/intel/mkl/10.2.4.032/lib/em64t $LD_LIBRARY_PATH

setenv LD_LIBRARY_PATH /usr/local/lib:$LD_LIBRARY_PATH.

## Correct setting environment variables to execution OpenMPI path (line 954): ##

set path=(/usr/local/bin $path)