Failure to compile on MinGW with MSYS

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Just Got Here
Threads 1
Posts 1
11:25:50 PM PST - Fri, Dec 5th 2014
Hello, I've tried to compile NWChem 6.5 on Windows 7 using MinGW with MSYS. Thus far I've tried using these environment variables:

export NWCHEM_TOP=~/nwchem-6.5
export NWCHEM_TARGET=WIN32
export USE_MPI=y
export MPI_LOC=~/MPICH2
export MPI_INCLUDE=$MPI_LOC/include
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-lfmpich2g -lmpi"
export PYTHONHOME=/c/Python27/
export PYTHONVERSION=27
export DEPEND_CC=gcc


Creating the nwchem_config works just fine, however, when I run make FC=gfortran DEPEND_CC=gcc, compilation fails with the following error:

cc  -I/home/Artem/nwchem-6.5/src/peigs/h -DWIN32 -D  -c clustrfix.c
<command-line>:0:1: error: macro names must be identifiers
clustrfix.c: In function 'clustrfix_':
clustrfix.c:206:9: error: 'DLAMCHE' undeclared (first use in this function)
   eps = DLAMCHE;
         ^
clustrfix.c:206:9: note: each undeclared identifier is reported only once for ea
ch function it appears in
make[3]: *** [clustrfix.o] Error 1
make[3]: Leaving directory `/home/Artem/nwchem-6.5/src/peigs/src/c'
make[2]: *** [lib] Error 2
make[2]: Leaving directory `/home/Artem/nwchem-6.5/src/peigs'
make[1]: *** [peigs_stamp] Error 1
make[1]: Leaving directory `/home/Artem/nwchem-6.5/src/peigs'
make: *** [libraries] Error 1


Any ideas as to what the problem might be?

Forum Vet
Threads 7
Posts 1336
11:06:06 AM PST - Mon, Dec 8th 2014
NWCHEM_TARGET=LINUX
Covalent
Please set NWCHEM_TARGET=LINUX instead of WIN32. More information at

http://www.nwchem-sw.org/index.php/Compiling_NWChem#How-to:_Windows_Platforms

Just Got Here
Threads 0
Posts 1
12:53:34 AM PST - Tue, Jan 17th 2017
Compile NWChem for windows 64bit
I have been trying to compile NWchem for windows 64bit through Cygwin with Intel MPI with no success.
However, I have successfully compiled it for 32bit again with Intel's MPI.
I have read in a previous post that NWChem does not have a working port of NWChem on windows 64bit.

Is there anyone that has succeeded in compiling NWChem for Windows 64bit?

Forum Vet
Threads 7
Posts 1336
10:59:57 AM PST - Tue, Jan 17th 2017
Quote:Mihalis Jan 16th 11:53 pm
I have been trying to compile NWchem for windows 64bit through Cygwin with Intel MPI with no success.
However, I have successfully compiled it for 32bit again with Intel's MPI.
I have read in a previous post that NWChem does not have a working port of NWChem on windows 64bit.

Is there anyone that has succeeded in compiling NWChem for Windows 64bit?


Unfortunately, a port of NWChem on 64-bit Windows does not exist at this moment and it is not likely to happen in the foreseeable future. The root cause of the problem is in the Global Arrays/ARMCI libraries (tools directory in the NWChem source code) because of the LLP64 data model used by Windows (https://en.wikipedia.org/wiki/64-bit_computing).

As an alternative, my suggestion would be to use -- unfortunately only on Windows 10 -- Windows Subsystem for Linux (WSL). Have you ever looked into this?
I have tried myself and it can give you a pretty effective 64-bit NWChem environment, either by compiling the NWChem code from scratch or by using the Ubuntu precompiled NWChem package. Here is a link to the install guide

https://msdn.microsoft.com/en-us/commandline/wsl/install_guide


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