This file was started on July 5, 2017

How to build GAMESS version 20 Apr 2017 (R1)
with CHARMM c42a2, c41b2 and free version of c41b2 (charmm downloaded
after the end of February 2017).

The content of the file at

http://ala.cmm.ki.si/gamess/20170420.1/gamess-20170420.1-charmm.tar.gz

is as follows:

gamess/Compile-CHARMM-with-GAMESS.txt   (current instructions)
gamess/c41b2-for-gamess.patch           (patch for charmm version c41b2)
gamess/c41b2-phase2.patch               (patch for phase 2 of compilation)
gamess/c41b2_free-for-gamess.patch      (patch for free version of charmm)
gamess/c41b2_free-phase2.patch          (patch for pahse 2 for free version of charmm)
gamess/gamess2016-for-charmm.patch      (patch for gamess-20160818.1
                                         to work with c42/c41 charmm versions)


This is 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)

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

Assuming your charmm tree is here: ~/charmm/c42a2


 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
    rename or delete vector.src source/gamint/gamess (must not end with .src!)
    rename or delete ga.src in source/gamint/gamess

2. patch the gamess-sources

Download:

http://ala/cmm.ki.si/gamess/20170420.1/gamess-20170420.1-charmm.tar.gz

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

cd  ~/charmm/c42a2

patch -p1 < gamess/gamess2017-for-charmm.patch

chmod 755 tool/gmscomp


3. Compile

As of February 2017 the following section works only for c42a2 (for
c41b2 see below!):

mkdir ~/charmm/build
cd ~/charmm/build
../c42a2/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!

4. 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/c42a2/test ; mkdir -p scratch ; rm -f scratch/*
    ~/charmm/build/charmm -i cquantumtest/gmstst.inp|grep 'ABNR>'|tail -1


For older versions of CHARMM you need additional files/patches for
CHARMM, too

For c41b2 steps 1 and 2 from above are the same (replace c42a2 with
c41b2) but step 3 above needs some extra patches before compiling:

 - cd ~/charmm/c41b2

in addition to the above patch in step 3 do another 2 but in the
following order:

 - patch -p1 < gamess/c41b2-for-gamess.patch
 - chmod 755 tool/gmscomp

similar to step 3. above

 - mkdir  ~/charmm/build
 - cd ~/charmm/build
 - ~/charmm/c42b1/configure --gamess
 - make -j 8

ignore all errors that above make -j 8 command produces. The reason
for this is similar to the one described in step 3 above, but c41 uses
different cmake scripts so it is more difficult for c41 than c42! 

 - cd ~/charmm/c42b1
 - patch -p1 < gamess/c41b2-phase2.patch
 - cd ~/charmm/build
 - make -j 8


For c41b2 free version of charmm the procedure is the same as for c41b2
but the two patch commands must be:

 - patch -p1 < gamess/c41b2_free-for-gamess.patch

and for phase 2 (after first make -j 8):

 - patch -p1 < gamess/c41b2_free-phase2.patch


Step 4 is the same as above!