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LINUX-AMD64-INTEL
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#INFO#
#INFO# Configuration to build a serial cpmd-QM/MM executable for a linux machine
#INFO# with an AMD64/EM64T cpu (Opteron/AthlonFX/Athlon64/Xeon-EM64T) using
#INFO# the Intel Fortran Compiler with EM64T extensions.
#INFO# For optimal performance you should use a specifically tuned BLAS/LAPACK
#INFO# library as in this specific configuration file.
#INFO# Note that the standard cpp pre-compiler may fail, It is safer to use
#INFO# the fpp included in the Intel Composer package at least for Intel
#INFO# versions > ver.14.0.4.
#INFO# This seems to be due to the fact that the free non-commercial compilers
#INFO# are no longer available ay Intel.
#INFO# Alternatively, if you do not have fpp, you can try with cpp -P -traditional
#INFO# omitting the deprecated option -C
#INFO# WARNING: The clause "collapse(n)" may not work in old compilers and
#INFO# is known to have troubles on the Fujitsu compiler (K-computer
#INFO# and Fujitsu FX10 machine) and Intel Fortran Compiler version
#INFO# 11 and former ones. Since ifort v.12.0.3 bugs have been fixed.
#INFO# Please, refer to the discussion you see in
#INFO# http://openmp.org/forum/viewtopic.php?f=3&t=1023&start=10
#INFO# and check carefully your compiler and OS.
#INFO# This should no longer be an issue since 1/1/2014
#INFO# The options -heap-arrays # (e.g. #=64) and/or -fast can cause
#INFO# conflict with MKL resulting in "segmentation fault"
#INFO# Strasbourg/Tokyo - 6 April 2017
#INFO#
IRAT=2
FC='ifort'
CC='icc'
LD='ifort'
CPP='cpp -P -traditional'
CPPFLAGS='-D__Linux -DLINUX_IFC -D__HAS_FFT_DEFAULT -D__HPC'
CPPFLAGS_GROMOS='-DEWALD -DEWATCUT -DHAT_SHAPE -DUNPACKED_GRID \
-D__Linux -DLINUX_IFC -D__HAS_FFT_DEFAULT'
FFLAGS_GROMOS='-fixed $(FFLAGS)'
FFLAGS_GROMOS_MODULES='$(FFLAGS)'
if [ $debug ]; then
FFLAGS='-g -pc64 -O0 '
CFLAGS='-g -Wall -O0 -m64'
else
FFLAGS=' -O2 -pc64 -funroll-loops '
CFLAGS='-O2 -Wall -m64'
fi
if [ $omp ]; then
FFLAGS=${FFLAGS}' -openmp'
LIBS='-mkl=parallel'
OMP3_DISABLED=`{ ${FC} -v; } 2>&1 | ${AWK} '{ print ( $2 < "12.0.4" ) ? "true" : "false" }'`
else
LIBS='-mkl=sequential'
fi
LFLAGS='-static-intel '${LIBS}