This file was started on June 24 2019

How to build GAMESS version 30 September 2018 (R3)
with CHARMM c43b2 or free version of c43b2 (charmm downloaded
after the end of February 2019).

The content of the file at

http://ala.cmm.ki.si/gamess/20180930.3/gamess-20180930.3-charmm.tar.gz

is as follows:

gamess/Compile-CHARMM-with-GAMESS.txt   (current instructions)
gamess/charmm-c43b2_gamess.patch        (patch for charmm version c43b2)
gamess/gamess-20180930.3_charmm.patch   (patch for gamess-20180930.3
                                         to work with c43b2 charmm versions)


This is an example for 64 bit gnu platforms (gfortran) in parallel, but
it may be adapted for other environments too by modifying tool/gmscomp
file (see GAMESS installation instructions)
cmake recognizes also the intel compiler...

----------------------------------------------------------------------

Assuming your charmm tree is here: ~/charmm/c42b3


1. copy all gamess/source files from GAMESS distribution to CHARMM
   source tree (mkdir ~/charmm/c42a2/source/gamint/gamess first):
   cp -av ~/gamess-orig/gamess/source/* ~/charmm/c42a2/source/gamint/gamess

2. patch the gamess-sources

   Download:

   http://ala.cmm.ki.si/gamess/20180930.3/gamess-20180930.3-charmm.tar.gz

   unpack this .tar.gz file into ~/charmm/c42a2/gamess

   cd  ~/charmm/c43b2/source/gamint

   patch -p4 < ../../gamess/gamess-20180930.3_charmm.patch

3. Patch also the c43b2 vesrion of CHARMM files, for both free and
   non-free. The 'a' version of charmm already has these patches in.

   cd ~/charmm/c43b2

   patch -p1 < gamess/charmm-c43b2_gamess.patch

   chmod 755 tool/gmscomp tool/addomp.sh

4. Compile

   mkdir ~/charmm/build
   cd ~/charmm/build
   ../c43b2/configure --gamess
   make

   It compiles for about 15 minutes. To speedup it is possible to use
   the following:

   time (make -j 8 ; make -j 8)

   Due to different compilation methods for CHARMM and GAMESS cmake
   cannot produce the dependcies for parallel compile, so it needs to
   be run twice. Non parallel make is needed only once!

5. 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 ~charmm/c43b2/test ; mkdir -p scratch ; rm -f scratch/*
   ~/charmm/build/charmm -i cquantumtest/gmstst.inp|grep 'ABNR>'|tail -1