nwchem-6.6 compilation error from source
Gets Around
4:18:05 AM PDT - Thu, Sep 15th 2016
Hi,
I'm trying to compile Nwchem-6.6 from source on HPC cluster.
I have hit an error saying: 

checking whether gfortran needs a flag to compile fixed format source... none
checking whether gfortran needs a flag to compile inconsistent types... none
checking for desired Fortran INTEGER size... 8
checking for INTEGER size compile flag... 
configure: WARNING: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
configure: WARNING: Unable to find a flag to promote Fortran integers
configure: WARNING: INTEGER*8 promotion is not supported
configure: WARNING: !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
checking for -fno-aggressive-loop-optimizations support in Fortran 77 compiler... -fno-aggressive-loop-optimizations
checking size of Fortran INTEGER... no
checking size of Fortran REAL... no
checking size of Fortran DOUBLE PRECISION... no
checking for dtime... no
checking for etime... no
checking for gfortran flush routine... flush
checking for flag to disable gfortran main when linking with C main... none
checking for routines to access the command line from Fortran... yes
checking whether Fortran hidden string length convention is after args... 
configure: error: f2c string convention is neither after args nor after string
make[1]: *** [build/config.status] Error 1
make[1]: Leaving directory `/home/saumen/nwchem-6.6/src/tools'
make: *** [libraries] Error 1


Can you please help me to set up this on my hpc ? I have a working 'gfortran' on cluster but don't know what is causing the issue.

The environment I'm using is:
setenv LARGE_FILES TRUE
setenv USE_NOFSCHECK TRUE
setenv NWCHEM_TOP /home/saumen/nwchem-6.6
setenv NWCHEM_TARGET LINUX64
setenv USE_MPI y
setenv NWCHEM_TARGET LINUX64
setenv USE_INTERNALBLAS y
setenv LD_LIBRARY_PATH /app/openmpi-1.6.4/lib/:$LD_LIBRARY_PATH
setenv PATH /app/openmpi-1.6.4/bin/:$PATH
setenv USE_PYTHONCONFIG y
setenv PYTHONVERSION 2.6
setenv PYTHONHOME /app


I'm putting the make.log and config.log file in the following link:
https://drive.google.com/drive/folders/0B6O-L5Y7BiGJcUJOUXVQWFM0SDg'>https://drive.google.com/drive/folders/0B6O-L5Y7BiGJcUJOUXVQWFM0SDg

thank you

Forum Vet
9:29:43 AM PDT - Thu, Sep 15th 2016
1) Please give everybody without google accounts permission to read your file on google drive
2) what is output of the command

gfortran -v

3) what comman did you use to start the compilation? What is just 

make

?

Gets Around
9:35:20 AM PDT - Thu, Sep 15th 2016
1. Sorry, for that. I have opened the permission filter now.
2. Here's what gfortran -v yields:
Using built-in specs.
COLLECT_GCC=gfortran
COLLECT_LTO_WRAPPER=/usr/local/libexec/gcc/x86_64-unknown-linux-gnu/4.8.5/lto-wrapper
Target: x86_64-unknown-linux-gnu
Configured with: ./configure
Thread model: posix
gcc version 4.8.5 (GCC)


3. Yes I primarily used just make (as mentioned in INSTALL file) but also tried make FC=gfortran, but same error came up every time.

Forum Vet
9:53:13 AM PDT - Thu, Sep 15th 2016
Please post the output of the following commands

which gfortran



/usr/bin/gfortran -v



find /usr/local/ -name libquadmath.so.0

Is your computer using Centos 6?

Gets Around
10:10:54 AM PDT - Thu, Sep 15th 2016
1. /usr/local/bin/gfortran
2. Using built-in specs.
Target: x86_64-redhat-linux
Configured with: ../configure --prefix=/usr --mandir=/usr/share/man --infodir=/usr/share/info --with-bugurl=http://bugzilla.redhat.com/bugzilla --enable-bootstrap --enable-shared --enable-threads=posix --enable-checking=release --with-system-zlib --enable-__cxa_atexit --disable-libunwind-exceptions --enable-gnu-unique-object --enable-languages=c,c++,objc,obj-c++,java,fortran,ada --enable-java-awt=gtk --disable-dssi --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre --enable-libgcj-multifile --enable-java-maintainer-mode --with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib --with-ppl --with-cloog --with-tune=generic --with-arch_32=i686 --build=x86_64-redhat-linux
Thread model: posix
gcc version 4.4.7 20120313 (Red Hat 4.4.7-17) (GCC)

3. find: `/usr/local/hp/hpSMHSetup': Permission denied
find: `/usr/local/bin/samtools-0.1.19': Permission denied
/usr/local/lib/libquadmath.so.0
/usr/local/lib64/libquadmath.so.0

I do not know what os it is using, I'm accessing it through remote login.

Forum Vet
10:15:02 AM PDT - Thu, Sep 15th 2016
Please perform the following command and then recompile

export LD_LIBRARY_PATH=/usr/local/lib64:$LD_LIBRARY_PATH

Gets Around
3:22:38 AM PDT - Wed, Sep 21st 2016
Thanks a lot.
It worked just fine


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