Having Issue Compiling Nwchem 6.3

Gets Around

5:45:13 AM PDT - Mon, Sep 8th 2014

I have defined everything as asked in nwchem help section but still it raises ARMCI_NETWORK error, while trying to install NWCHEM 6.3.2.
OpenMPI installation also went fine.
Here is my .bashrc profile.

export NWCHEM_TOP=/home/abhisek/NWCHEM/nwchem-6.3.revision2-src.2013-10-17
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export LARGE_FILES=TRUE
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/home/abhisek/opt/openmpi/
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export MPI_LIB=/home/abhisek/opt/openmpi/lib
export MPI_INCLUDE=/home/abhisek/opt/openmpi/include

giving an error while i execute a command "make":

............
..........
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__... yes
checking for C compiler vendor... gnu
checking whether a simple C MPI program compiles... yes
checking for TARGET 64bit-ness... LINUX64
configure: searching for OPENIB...
checking infiniband/verbs.h usability... no
checking infiniband/verbs.h presence... no
checking for infiniband/verbs.h... no
configure: error: test for ARMCI_NETWORK=OPENIB failed
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

Getting no idea on what to do..
Error remains same with nwchem-6.1.1

please help.

Forum Vet

9:53:51 AM PDT - Mon, Sep 8th 2014
What is the output of the following command on your system ls /usr/include/infiniband/verbs.h

Gets Around

11:05:20 AM PDT - Mon, Sep 8th 2014
Quote:Edoapra Sep 8th 9:53 am What is the output of the following command on your system ls /usr/include/infiniband/verbs.h[/quote] It says : ls: cannot access /usr/include/infiniband/verbs.h: No such file or directory I am not being able to settle the issue with OPENIB. Any help regarding this will be very helpful. thank you.

Forum Vet

4:36:32 AM PDT - Tue, Sep 9th 2014
Neo Are you sure that you have Infiniband network hardware on your computer? If this is the case, what linux distribution are you using?

Gets Around

6:45:04 AM PDT - Tue, Sep 9th 2014
Quote:Edoapra Sep 9th 4:36 am Neo Are you sure that you have Infiniband network hardware on your computer? If this is the case, what linux distribution are you using? I am using Fedora 20. And I am not being able to install openib in my computer, which may fix the error. However if I exclude the line export ARMCI_NETWORK=OPENIB then also I am getting caught in error. I am not getting it on what to do with AMRCI_NETWORK in .bashrc of mine which might help installing Nwchem6.3 or 6.1.1. thank you.

Forum Vet

2:32:11 PM PDT - Wed, Sep 10th 2014
What error do you get when you unset ARMCI_NETWORK=OPENIB?

Gets Around

2:22:09 AM PDT - Thu, Sep 11th 2014

Quote:Edoapra Sep 10th 2:32 pm

What error do you get when you unset ARMCI_NETWORK=OPENIB?

Hello Edoapra,
I have again tried again using 'yum install nwchem' removing OPENIB line from '.bashrc' .
It also did completed successfully. But I am not being able to invoke nwchem by just typing it.
When I give

locate nwchem

it produces following:

/etc/profile.d/nwchem.csh
/etc/profile.d/nwchem.sh
/usr/share/nwchem
/usr/share/doc/nwchem-common
/usr/share/doc/nwchem-common/LICENSE.TXT
/usr/share/nwchem/**
/usr/share/<many other>

Surprisingly, no " /usr/local/bin/ " file.
I am really confused on what to do with it. Its just trapping me every-way.
I have also installed openmpi using 'yum install'. But though it avoided OPENIB problem but still can't make 'em working.

:(

Forum Vet

9:06:10 AM PDT - Thu, Sep 11th 2014
Neo What output you get after typing the commands rpm -q -l nwchem rpm -q -i nwchem

Gets Around

2:02:51 AM PDT - Sat, Sep 13th 2014

Quote:Edoapra Sep 10th 2:32 pm

What error do you get when you unset ARMCI_NETWORK=OPENIB?

Hello.
The error I am getting when I unset OPENIB and perform the whole thing again from the begining:
as
1. set paths for NWCHEM_TOP and preinstalled OpenMPI.
2. make nwchem_config
3 make [giving error]

......
.......
........
checking for g++... g++
checking whether we are using the GNU C++ compiler... yes
checking whether g++ accepts -g... yes
checking dependency style of g++... gcc3
configure: 
configure: Assembler
configure: 
checking dependency style of cc... gcc3
configure: 
configure: Fortran compiler
configure: 
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether gfortran accepts -g... yes
checking for Fortran 77 compiler vendor... gnu
checking whether a simple Fortran MPI program compiles... no
configure: error: in `/home/abhisek/nwchem/nwchem-6.3.revision2-src.2013-10-17/src/tools/build':
configure: error: could not compile simple Fortran MPI program
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

please help me out from this problem.
thank you.

Forum Vet

6:58:21 AM PDT - Sat, Sep 13th 2014
Neo This problem is cause by not having a working MPI installation as stated in the other thread http://nwchemgit.github.io/Special_AWCforum/st/id925/Nwchem_6.3_checking_whether_a... Let's avoid having two parallel threads.

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