[gpaw-users] gpaw-setup error

Mon Aug 18 13:39:20 CEST 2014

Dear all,

ok, the gpaw-setup works fine with a GCC based build. So the intel compiler is the issue again. Better say the combination of gpaw and the intel compiler. Not sure why that is though.

Best Robert

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Today's Topics:

   1. gpaw-setup error (Robert Warmbier)

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Message: 1
Date: Mon, 18 Aug 2014 09:58:03 +0000
From: Robert Warmbier <Robert.Warmbier at wits.ac.za>
To: "gpaw-users at listserv.fysik.dtu.dk"
        <gpaw-users at listserv.fysik.dtu.dk>
Subject: [gpaw-users] gpaw-setup error
Message-ID:
        <92F70C7301F53945B9CE952BE0960D253AFB1A24 at Elpis.ds.WITS.AC.ZA>
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Dear all,

I want to use the PBEsol functional. However, if I set xc='PBEsol', gpaw says

RuntimeError: Could not find paw.PBEsol-setup for "C".

So, I tried to generate a setup (any setup):

gpaw-setup C -f PBEsol

I get this error message:

rbw at rbw-desktop:~/gpawruns> gpaw-setup C
Traceback (most recent call last):
  File "/home/rbw/programs/gpaw/tools/gpaw-setup", line 5, in <module>
    from gpaw.atom.gpaw_setup import main
  File "/home/rbw/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/__init__.py", line 239, in <module>
    from gpaw.aseinterface import GPAW
  File "/home/rbw/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/aseinterface.py", line 11, in <module>
    from gpaw.xc import XC
  File "/home/rbw/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/xc/__init__.py", line 1, in <module>
    from gpaw.xc.libxc import LibXC
  File "/home/rbw/programs/gpaw/build/lib.linux-x86_64-2.7/gpaw/xc/libxc.py", line 1, in <module>
    import _gpaw
ImportError: No module named _gpaw

That is using a current svn 11806 checkout.

Normal calculations run just fine. Nevertheless, it could be just a problem with my configuration:

I use this customize.py running 'python setup.py build':
compiler = 'icc.py'
libraries  = ['fftw3']
libraries += ['mkl_intel_lp64', 'mkl_core', 'mkl_sequential', 'pthread', 'm']
library_dirs += ['/home/rbw/programs/installs/openmpi-1.8.1-intel2013.1.3/lib64']
library_dirs += ['/opt/intel/mkl/lib/intel64']
library_dirs += ['/home/rbw/programs/installs/fftw-3.3.4-intel2013.1.3/lib64']
include_dirs += ['/home/rbw/programs/installs/openmpi-1.8.1-intel2013.1.3/include']
include_dirs += ['-I/opt/intel/mkl/include']
include_dirs += ['/home/rbw/programs/installs/fftw-3.3.4-intel2013.1.3/include']
extra_link_args += ["-fPIC",'-lpthread','-lm']
extra_compile_args += ['-I/opt/intel/mkl/include','-static','-std=c99','-fPIC']
mpicompiler = 'icc.py'
mpilinker = 'icc.py'
hdf5 = False
scalapack = False
define_macros += [("GPAW_ASYNC",1)]
define_macros += [("GPAW_MPI2",1)]
include_dirs += ['/home/rbw/programs/installs/libxc-2.2.0-intel2013.1.3/include']
library_dirs += ['/home/rbw/programs/installs/libxc-2.2.0-intel2013.1.3/lib64']
if 'xc' not in libraries: libraries.append('xc')

Does anyone have any suggestions for me?

Best Robert

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