Nwchem6.5 Cannot be Compiled on MAC OS X10.9.5
Forum Vet
8:29:50 AM PDT - Sun, Oct 5th 2014
I followed the new instructions, but still cannot finish NWCHEM6.5 compilation on MAC OS X 10.9.5.
The error messages are:
......
checking minix/config.h usability... no
checking minix/config.h presence... no
checking for minix/config.h... no
checking whether it is safe to define __EXTENSIONS__... yeschecking for C compiler vendor... gnu
checking whether a simple C MPI program compiles... no
configure: error: in `/Users/computation2/Nwchem6.5/src/tools/build':
configure: error: could not compile simple C MPI program
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1



I have already installed openmpi 1.8.1 in the computer for Dalton2013.4, and also have installed mpich2 by Homebrew without root password.

Forum Vet
9:33:47 AM PDT - Mon, Oct 6th 2014
coould please report the following output from Mac

mpif90 -show

env|grep MPI_

Forum Vet
6:04:53 PM PDT - Mon, Oct 6th 2014
BASH-3.2# mpif90 -show
/usr/local/bin/gfortran -Wl,-flat_namespace -I/usr/local/Cellar/mpich2/3.1.2/include -I/usr/local/Cellar/mpich2/3.1.2/include -L/usr/local/Cellar/mpich2/3.1.2/lib -lmpifort -lmpi -lpmpi -lpthread
BASH-3.2# env|grep MPI_
USE_MPI=yes
CFLAGS_FORGA=-DMPICH_NO_ATTR_TYPE_TAGS
BASH-3.2#

Forum Vet
6:08:54 PM PDT - Mon, Oct 6th 2014
Xiongyan21
You have not defined the MPI env. variables yet.
Please use the following
export MPI_INCLUDE=/usr/local/Cellar/mpich2/3.1.2/include
export MPI_LIB=/usr/local/Cellar/mpich2/3.1.2/lib
export LIBMPI=" -lmpifort -lmpi -lpmpi -lpthread"

PS Use of CAPITAL LETTERS in a forum entry is not considered very polite

Forum Vet
7:12:14 PM PDT - Mon, Oct 6th 2014
Thanks very much for your kind advice. Now the compilation is successful, but with some warnings.
The message from the bash is
......
/bin/rm -f nwchem.o stubs.o
nwchem is built

Clicked A Few Times
12:32:10 PM PDT - Fri, Oct 17th 2014
Same problem with compiling 6.5 on MacOS X 10.9.5
I'm having the same problem that Xiongyan21 reported earlier in this thread. I have a similar environment except I'm using the macports version of mpich. (I've also tried the macports version of openmpi.)

Here's the information that you requested earlier:

$ mpif90 -show
/opt/local/bin/gfortran-mp-4.8 -pipe -m64 -Wl,-headerpad_max_install_names -Wl,-flat_namespace -I/opt/local/include/mpich-gcc48 -I/opt/local/include/mpich-gcc48 -L/opt/local/lib/mpich-gcc48 -lmpifort -lmpi -lpmpi -lpthread

$ env | grep MPI_
MPI_INCLUDE=/opt/local/include/mpich-gcc
MPI_LIB=/opt/local/lib/mpich-gcc

I can post the config.log if desired. I'd be grateful for any help that anyone can offer. Thanks!

Forum Vet
1:19:36 PM PDT - Fri, Oct 17th 2014
Quote:Rpmuller Oct 17th 11:32 am
I'm having the same problem that Xiongyan21 reported earlier in this thread. I have a similar environment except I'm using the macports version of mpich. (I've also tried the macports version of openmpi.)

Here's the information that you requested earlier:

$ mpif90 -show
/opt/local/bin/gfortran-mp-4.8 -pipe -m64 -Wl,-headerpad_max_install_names -Wl,-flat_namespace -I/opt/local/include/mpich-gcc48 -I/opt/local/include/mpich-gcc48 -L/opt/local/lib/mpich-gcc48 -lmpifort -lmpi -lpmpi -lpthread

$ env | grep MPI_
MPI_INCLUDE=/opt/local/include/mpich-gcc
MPI_LIB=/opt/local/lib/mpich-gcc

I can post the config.log if desired. I'd be grateful for any help that anyone can offer. Thanks!


What about LIBMPI?
It should be
LIBMPI="-lmpifort -lmpi -lpmpi -lpthread"

Please post config.log if you still get a failure

Clicked A Few Times
2:11:32 PM PDT - Fri, Oct 17th 2014
You really *do* need mpich2
Okay, I did the obvious step of installing mpich2 from homebrew. Everything works now. I guess there's something in mpich2 that isn't in mpich or openmpi that is needed to make nwchem compile properly.

In any case, should anyone else have similar problems, I thought I'd document what I did:

Compilers: gcc 4.8 via macports, with gfortran, obviously
MPI: mpich2 via homebrew

environment:
export NWCHEM_TOP=/Users/rmuller/Programs/nwchem/nwchem-6.5
export NWCHEM_TARGET="MACX64"
export NWCHEM_MODULES="qm"
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export CFLAGS_FORGA="-DMPICH_NO_ATTR_TYPE_TAGS"
export MPI_INCLUDE="/usr/local/include"
export MPI_LIB="/usr/local/lib"
export LIBMPI=" -lmpifort -lmpi -lpmpi -lpthread"

Forum Vet
11:12:02 PM PST - Thu, Feb 19th 2015
The compilation of Nwchem6.5 has been successful on MAC OS X 10.10.2, the newest, with MPICH2 version 3.1.3_1 and Gfortran-4.9.2, although there are some warnings.

Forum Vet
3:36:28 AM PDT - Thu, Sep 24th 2015
While Nwchem6.5 has been successfully built on MAC OS X 10.10.5 with mpich2 3.1.4_1 and Gfortran 4.9.2, NWchem6.6 is eagerly expected to be released.


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