compiling ABINIT 7.10.2 on Ubuntu 14.04 with Intel compiler

jianzhifu · Post by **jianzhifu** » Sat Dec 06, 2014 11:49 am

Dear users and developers excuse me if I bother you but I am not able to compile and install ABINIT 7.10.2 on Ubuntu 14.04 (64bits) with Intel compiler 2015 (openmpi-1.8.3)

when make mj4, there is a error.
The error is inpspheads.F90(113): internal error: Please visit 'http://www.intel.com/software/products/support' for assistance.
test_paw=0
^
[ Aborting due to internal error. ]
compilation aborted for inpspheads.F90 (code 1)
make[5]: *** [inpspheads.o] error 1
make[5]:leave from `/home/myu1404/work/abinit/7102/abinit-7.10.2/src/57_iopsp_parser'

Thanks a lot!

the file (install.sh) is here
########################################################################
./configure CC="mpicc" CXX="mpicxx" FC="mpif90" \
--prefix=/home/myu1404/work/abinit/7102/bin \
--with-tardir=/home/myu1404/work/abinit/7102/tarballs \
--enable-64bit-flags="yes" \
--enable-mpi="yes" \
--enable-mpi-io="yes" \
--with-mpi-prefix="/home/myu1404/software/openmpi183" \
--with-trio-flavor="netcdf+etsf_io+fox" \
--with-fft-flavor="fftw3" \
--with-fft-libs="-L/home/myu1404/software/intel2015/mkl/lib/intel64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group" \
--with-linalg-flavor="mkl" \
--with-linalg-libs="-L/home/myu1404/software/intel2015/mkl/lib/intel64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group" \
--with-dft-flavor="atompaw+bigdft+libxc+wannier90" \
--enable-gw-dpc="yes"
########################################################################

Post by **jbeuken** » Sun Dec 07, 2014 4:14 pm

Hi,

First of all, ifort 15.0 is not yet officially supported with Abinit…

I still did no idea why but, to resolve the compilation problem, remove the fallback fox :

Code: Select all

--with-trio-flavor="netcdf+etsf_io"

While compiling works, many tests failed

Code: Select all

beuken/7.10.3-private/r871 on yquem_intel15
==========================================================================
          Serie   #failed   #passed  #succes  #skip  |   #CPU      #WALL
==========================================================================
       built-in |     0   |    0   |    5   |    2   |     2.8  |     2.8
        etsf_io |     0   |    0   |    7   |    0   |     8.9  |     9.2
           fast |     3   |    0   |    8   |    0   |    20.7  |    21.7
          libxc |     1   |    4   |   16   |    0   |   134.4  |   137.3
      tutoparal |     0   |    0   |    1   |    1   |     0.3  |     0.3
     tutorespfn |    18   |    3   |    2   |    0   |  1057.2  |  1064.2
       tutorial |     7   |    7   |   34   |    0   |   425.2  |   430.4
        unitary |     0   |    0   |   21   |   13   |    51.4  |    51.7
             v1 |    31   |    2   |   43   |    0   |   119.3  |   123.4
             v2 |    33   |    5   |   41   |    0   |   172.7  |   177.5
             v3 |    49   |    1   |   30   |    0   |   267.0  |   275.7
             v4 |    32   |    9   |   21   |    0   |   304.7  |   311.7
             v5 |     8   |   15   |   51   |    0   |   492.0  |   509.0
             v6 |     4   |   13   |   43   |    0   |   430.0  |   441.7
        v67mbpt |     0   |    3   |   15   |    0   |   147.9  |   151.1
             v7 |     0   |   16   |   16   |    0   |   545.2  |   552.6
==========================================================================
          paral |    25   |   14   |   36   |   15   |   577.6  |   585.6
          mpiio |     0   |    2   |   11   |    1   |    62.4  |    63.9
==========================================================================

to follow…

jmb

jianzhifu · Post by **jianzhifu** » Tue Dec 09, 2014 2:02 pm

Thanks jbeuken, I have compiled the abinit 7.10.2 with intel compiler 11 (openmpi-1.6.5). but have no tests.

yes, may be the intel compilier 2015 have some problems in compiling Abinit.

Thanks jbeuken for your advice.

OShaughnessy · Post by **OShaughnessy** » Fri Feb 13, 2015 6:44 pm

I'm having a similar problem with gcc.

gerry@gerry-VirtualBox:~/Desktop/build abinit/abinit$ make abinit
cd fallbacks && make
make[1]: Entering directory `/home/gerry/Desktop/build abinit/abinit/fallbacks'
make fox
make[2]: Entering directory `/home/gerry/Desktop/build abinit/abinit/fallbacks'
The build of fox has been disabled
touch: cannot touch ‘stamps/fox-install-stamp’: Permission denied
make[2]: *** [fox] Error 1
make[2]: Leaving directory `/home/gerry/Desktop/build abinit/abinit/fallbacks'
make[1]: [all-local] Error 2 (ignored)
Checking build of fox fallback
test -e stamps/fox-install-stamp
make[1]: *** [all-local] Error 1
make[1]: Leaving directory `/home/gerry/Desktop/build abinit/abinit/fallbacks'
make: *** [abinit] Error 2

In which file do I get rid of +fox?
Can I use Chrome instead of Fox?

Tx

Post by **jbeuken** » Sat Feb 14, 2015 8:55 pm

Hi,

FoX is for "Fortran XML" , unrelated firefox :shock:

( http://fortranwiki.org/fortran/show/FoX )

it seems that there is a problem of permission to access the dir[quote][/quote] :

/home/gerry/Desktop/build abinit/abinit/fallbacks/stamps

check the permission with

Code: Select all

ls -al /home/gerry/Desktop/build abinit/
ls -al /home/gerry/Desktop/build abinit/abinit/

jmb

OShaughnessy · Post by **OShaughnessy** » Mon Feb 16, 2015 12:15 am

Rats, I forgot to sudo!
I started over and the build completed without a hitch.
Tx J-M.

Fo(rtran)X(ML), who would have thought?

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compiling ABINIT 7.10.2 on Ubuntu 14.04 with Intel compiler [SOLVED]

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