This file was made on June 21, 2012, and revised on 12/12/12

How to build GAMESS version 1 May 2012 (R1)
with CHARMM (c36b1,c36b2,c37a2,c37b1):

This is example for 64 bit gnu platforms (gfortran) in parallel, but
it might work with others, too.

Prior to any of the below it is recommended to check compilation of a
default CHARMM on a 64 bit machine in parallel, ie the following
command should produce working executable.

./install.com gnu xxlarge M mpif90

Test it with the:

 cd test; ./test.com gnu

If compilation was succesfull then your environment is ready to
compile CHARMM with GAMESS. Now perform the cleanup for later compile
command (step 8.):

rm -rf build/gnu_M lib/gnu_M exec/gnu_M

 1. copy all gamess/source files from GAMESS distribution to CHARMM
    source tree (mkdir source/gamint/gamess first):
    cp -av ~/gamess-orig/gamess/source/* source/gamint/gamess
    rename nmr.src into nmrgms.src in source/gamint/gamess
    rename ewald.src into ewaldgms.src in source/gamint/gamess
    rename vector.src into vector.src_unused in source/gamint/gamess

 2. unpack and untar the gamess-20120501.1-charmm.tar.gz file to some
    empty directory and cd into it.

 3. overwrite source/gamint/gamess files from the patch-gamess directory
    in gamess-20120501.1-charmm.tar.gz file
    cp -av patch-gamess/* {charmm-location}/source/gamint/gamess

The following steps 4., 5., 6., and 7a.-7d. are not needed for c37b1.
Only 7e. is needed for c37b1!

 4. copy patch-charmm/gmscomp from .tar file to build/UNX directory

 5. copy patch-charmm/actvte.f to tool directory

 6. copy patch-charmm/ddi.src to source/gamint

 7a. only for c36b1,c36b2: cp patch-charmm/Makefile_gnu build/UNX
 7b. only for c36b1,c36b2: cp patch-charmm/gukini36.src source/gukint/gukini.src
 7c. only for c37a2: cp patch-charmm/gukini.src source/gukint
 7d. no Makefile_gnu or gukini.src for c37a2 r167 or above.
 7e. cp patch-charmm/array.src source/util

 8. run standard parallel CHARMM compile:

    ./install.com gnu xxlarge M mpif90 Q

 9. The above should produce a working executable which you may want
    to test and get the following result:
    ABNR>       10-116448.48250     13.05082      4.58542      0.01550

    cd test ; mkdir -p scratch ; rm -f scratch/*
    ../exec/gnu_M/charmm -i cquantumtest/gmstst.inp|grep 'ABNR>'|tail -1

NOTE for older versions:

Depending on the CHARMM version you may experience some name clashes,
ie the subroutine has the same name in the CHARMM and in the
GAMESS. The fix is simply to rename the subroutines and corresponding
calls in one of the programs (usually the one where the problem
routine is defined and used in a single file).