From NWChem
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7:42:21 AM PDT - Sat, Sep 20th 2014 |
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So successful compilation came out to me:
1. MinGW can be installed using a semi-automatic tool mingw-get-setup.exe
(http://sourceforge.net/projects/mingw/files/).
We need basic MinGW installation (Basic Setup) plus pthreads-32 of "All Packages".
Msys required.
2. Installation does not writes the path to "C:\MinGW\bin".
It is necessary to do it yourself, as well as remove all the paths
to the others UNIX installations if any.
3. When we first start "msys.bat" a folder "C:\MinGW\msys\1.0\home\<user_name>"
created where we should unpack the NWChem archive, and place a copy of the MPICH2 folder.
4. The name of the distribution folder should be reduced to "Nwchem-6.5".
5. It is necessary to put a patch in a folder "Nwchem-6.5\sys" and apply it:
cd $NWCHEM_TOP/src
wget http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz
gzip -d Util_md_sockets.patch.gz
patch -p0 < Util_md_sockets.patch
6. Compilation made from Msys console by:
export NWCHEM_TOP=~/nwchem-6.5
export NWCHEM_TARGET=LINUX
export USE_MPI=yes
export MPI_LOC=~/MPICH2
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-lfmpich2g -lmpi"
export NWCHEM_MODULES=all
export DEPEND_CC=gcc
cd $NWCHEM_TOP/src
make nwchem_config
make FC=gfortran DEPEND_CC=gcc
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Edited On 7:43:57 AM PDT - Sat, Sep 20th 2014 by P99
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