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NWChem FAQ

Windows 32


How do I compile NWChem on Windows NT and Windows 98?

The right target is WIN32. Before starting the compilation, you must have installed the Compaq Visual Fortran compiler (version 6.0 and 6.1 have been successfully tested) and the NT.MPICH library (http://www-unix.mcs.anl.gov/~ashton/mpich.nt/ ). Then, you need to have defined this series of variables (that you can set in autoexec.bat)


set NWCHEM_TOP=c:\nwchem
set NWCHEM_TARGET=WIN32
set MPI_INCLUDE=c:\PROGRA~1\ARGONN~1\MPICHN~1.4\SDK\INCLUDE
set MPI_LIB=c:\PROGRA~1\ARGONN~1\MPICHN~1.4\SDK\lib
set NWCHEM_EXTRA_LIBS=%MPI_LIB%\mpich.lib
You'll first need to create the util_version.F file in the util directory

cd $NWCHEM_TOP\src\util
cp util_v_stub.F util_version.F
For nwchem-4.7 you will also need to modify the matmul.c file in the tools/global/src directory
cd $NWCHEM_TOP\src\tools\src
edit matmul.c and change all instances of ga_error_ to ga_error

To start the compilation, start the Microsoft makefile utility from the top level source directory by typing

nmake
The name of the executable is nw32.exe

Note: This build has only been tested using Compac visual fortran (version 6.6) and Microsoft C/C++ (Version 12.00) on windows XP and windows 2000.

Reminder: For Compaq visual fortran don't forget to execute the dfvars script.


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Updated: February 22, 2005