This file was started on February 23, 2022

How to build GAMESS version 30 September 2022 (R2)
with CHARMM c47b2 (also free version & c48a2)

The content of the file at

http://ala.cmm.ki.si/gamess/20220930.2/gamess-20220930.2-charmm.tar.gz

is as follows:

gamess/Compile-CHARMM-with-GAMESS.txt       (current instructions)
gamess/gmscomp.patch                        (special patch for new
                                            compilers - always apply)
gamess/gamess-20210930.2p2-for-charmm.patch (patch for gamess-20210930.2p2
                                            to work with c46b2,
                                            c46b2_free and c47a2 charmm versions)
gamess/charmm_c46b2-for-gamess.patch        apply for only c46b2
gamess/charmm_c46b2_free-for-gamess.patch   apply for only c46b2 free version


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/your-charmm-tree-name


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

2. patch the gamess-sources

   Download:

   http://ala.cmm.ki.si/gamess/20210930.2p2/gamess-20210930.2-charmm.tar.gz

   unpack this .tar.gz file into ~/charmm/your-charmm-tree-name/gamess

   cd  ~/charmm/your-charmm-tree-name

   patch -p1 < gamess/gamess-20210930.2p2-for-charmm.patch
   patch -p1 < gamess/gmscomp.patch

3. Special patches for a released charmm version (c46b2)

   only for c46b2:
   patch -p1 < gamess/charmm_c46b2-for-gamess.patch 

   only for free version of c46b2:
   patch -p1 < gamess/charmm_c46b2_free-for-gamess.patch

4. Compile

   As of version 20220930.2 the local blas.src file was kicked out of
   the GAMESS soure tree. So one needs to specify one of the BLAS
   libraries. This cmake compile suppports the specification of upto
   3 libraries. They can be either .so or .a files
   Few examples:
   ....


   mkdir ~/charmm/build
   cd ~/charmm/build
   ../your-charmm-tree-name/configure --gamess -D GMS_MATHLIB='/usr/lib64/lobopenblas.so'
   make ; make ; make

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

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

   It is difficult to impose the order of compilation in cmake. The
   easiest way out of this problem is to specify make two or more
   times since the compilation order is a random process. Until you
   get the executable.

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/your-charmm-tree-name/test
   mkdir -p scratch
   rm -f scratch/{test.dat,ala.gms}
   ~/charmm/build/charmm -i cquantumtest/gmstst.inp|grep 'ABNR>'|tail -1