Install Charmm (c35b1) and gamess (0804 version)

First please get c35b1 and gamess 0804 version.
then get the attachment(allpatch.txt) from this page.

I'm using intel compiler and openmpi.

gzip -d allpatch.patch.tar.gz
tar -xzvf c35b1.tar.gz
tar -xzvf gamess-current.tar.gz #should be 0804 version
mkdir c35b1/source/gamint/gamess
cp gamess/source/* c35b1/source/gamint/gamess
/bin/rm c35b1/source/gamint/gamess/vector.src
cd c35b1
patch -p1 < allpatch.txt
source /opt/somewhere/iccvars.sh #set icc environment
source /opt/somewhere/ifortvars.sh #set ifort enviroment
export MPI_INCLUDE=/somewhere/openmpi/include
export MPI_LIB=/somewhere/openmpilib
SIZE=large # can be small large ...
./install.com gnu $SIZE Q M #good luck!

I'm using CentOS 5.2 x86_64.
Any problem, please email to maluyao#gmail.com

2008-Oct-15

If use gfortran + openmpi, please modify install.com
1. modify from

sed -e 's@gamess-charmm-target@linux-ia64@g' \
to
sed -e 's@gamess-charmm-target@linux64@g' \

2.modify from

gfortran=0
ifort=1

to

gfortran=1
ifort=0

I can't compile xxlarge version of charmm by gfortran +openmpi