Building NWChem 6.0 for win32
=============================

* install Cygwin, install gcc and gfortran (basic and GCC4 versions) there
* install GCC 4.1.2 binaries (execute tar -xjvf to extract from .tar.bz2 archieve)
* copy MPICH2 fo some folder
* download NwChem source code into some folder ( denoted by $NWCHEM_TOP below)

* modify source code:

$NWCHEM_TOP/src/config/makefile.h		- exclude some options (like '-fno-f90')

$NWCHEM_TOP/src/tools/tcgmsg/farg.h		- #define GFORTRAN

$NWCHEM_TOP/src/util/linux_shift.F	- #define GCC4
$NWCHEM_TOP/src/input/get_inp_file.F	- #define GCC4
$NWCHEM_TOP/src/inp/inp.F		- #define GCC4

$NWCHEM_TOP/src/util/bitops_decls.fh	- #define GCC4
 (it acts as replacing lshift(a,b) with ishft(a,b) and rshift(a,b) with ishft(a,-b) in:
	$NWCHEM_TOP/src/ddscf/int2e_file.F
	$NWCHEM_TOP/src/ddscf/fast/fastj.F
	$NWCHEM_TOP/src/ddscf/comp4_insert.F
	$NWCHEM_TOP/src/ddscf/comp4_ext.F
	$NWCHEM_TOP/src/ddscf/comp4_bins.F) 

$NWCHEM_TOP/src/tools/armci/src/x86copy.gcc - add _ before ptbuf and vendor inside asm_memcpy4 subroutine

for non-MPI build (i.e., when there is no 'export USE_MPI=' command):
I:\media\FreeSciSoft\NW_Win\nw-6.0\src\tools\tcgmsg\ipcv4.0\sndrcv.h		- #define SOLARIS

* run cygwin shell

* create file named stL
------------------------------------------------------------------
#!/bin/bash
export PATH="/lib/gcc/i686-pc-cygwin/4.1.2/:$PATH"
export LARGE_FILES=TRUE
export NWCHEM_TOP=/cygdrive/i/media/FreeSciSoft/NW_Win/nw-6.0
export NWCHEM_MODULES=nwints hessian
export NWCHEM_TARGET=LINUX
export USE_MPI=y						remove this line for pure tcgmsg-build
export MPI_LIB=/cygdrive/i/media/FreeSciSoft/NW_Win/nw-6.0/src/MPICH2/lib
export MPI_INCLUDE=/cygdrive/i/media/FreeSciSoft/NW_Win/nw-6.0/src/MPICH2/include
export LIBMPI="-lmpi"
make nwchem_config
make -f GNUmakefile 
------------------------------------------------------------------
(here export NWCHEM_MODULES=nwints hessian is the minimal configuration)

 
* go to src dir and execute
 dos2unix stL
 ./stL
get en error, copy global.fh from $NWCHEM_TOP/src/tools/include/global.fh to $NWCHEM_TOP/src/include to src/include  ? and execute
 ./stL

The total compilation time is about 2 hours (Intel Core2 Duo, single core)

* remove -lm from the final build line
* set NWCHEM_MODULES=all and rebuild (time consuming!)


enjoy :)


Note:
modified files are also available