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Compile Options

Abinit

$ export CC=pathcc
$ export CFLAGS='-D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE -O2 -g '
$ export CPPFLAGS=-Df2cFortran
$ export CXX=pathCC
$ export FC=pathf90
$ export FFLAGS='-O2 -g '
$ export CXXFLAGS='-O2 -g '
$ ./configure --prefix=/usr/local --enable-bigdft  --enable-mpi --enable-xmlf90 --with-mpi-prefix=/usr/local/mpi

PWscf/Espress

$ ./configure CC=/opt/pathscale/compat-gcc/bin/gcc F90=pathf90 
$ make all

VASP
Not a comprehensive set of makefiles, but it should be enough to get almost any configuration you want with a little modification. The files are also attached below.

  VASP 4.6VASP 5.2 
 Intel
Parallel
 PathscaleParallel
Serial 
Parallel 

ċ
vasp46_pathscale_parallel
(13k)
James Saal,
Feb 3, 2011, 6:53 PM
ċ
vasp46_pathscale_serial
(13k)
James Saal,
Feb 3, 2011, 6:53 PM
ċ
vasp52_intel_mkl
(14k)
James Saal,
Feb 3, 2011, 6:53 PM
ċ
vasp52_intel_parallel
(13k)
James Saal,
Feb 3, 2011, 6:53 PM
ċ
vasp52_intel_serial
(13k)
James Saal,
Feb 3, 2011, 6:53 PM
ċ
vasp52_pathscale_parallel
(14k)
James Saal,
Feb 3, 2011, 6:53 PM
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