Amber14-bf0 for UV2000

Webpage

http://ambermd.org/

Version

Amber 14 + AmberTools 14 bugfix 2

Tools for Compiling

  • Intel Compiler 13.1.1.163
  • SGI MPT 2.07
  • Intel MKL 2013_sp1.2.144

Necessary Files for Compiling

Procedure of Compiling

#!/bin/csh -f
umask 022
# Working directory must be installed directory to work with mpi4py.
set work="/local/apl/uv/amber14-bf0"
set build="/home/users/${USER}/build/amber14"
setenv AMBERHOME "$work"
setenv LD_LIBRARY_PATH "${LD_LIBRARY_PATH}:${AMBERHOME}/lib"
setenv MKL_HOME ${MKLROOT}
# Installed directory must be created by builder.
if (-e $AMBERHOME/configure) then
echo "Remove $AMBERHOME to be clean."
exit 1
endif
if (! -d $AMBERHOME) then
echo "Create $AMBERHOME before build."
exit 1
endif
# mpd should be run before test.
setenv DO_PARALLEL "mpirun -np 2"
cd $AMBERHOME
bunzip2 -c ${build}/Amber14.tar.bz2 | tar xf -
bunzip2 -c ${build}/AmberTools14.tar.bz2 | tar xf -
mv amber14/* .
#rmdir amber14
#
# Apply patches if they exist.
#
foreach i (${build}/patches/AmberTools14)
foreach j ($i/*.? $i/*.??)
patch -p0 < $j
end
end
chmod 755 AmberTools/test/charmmlipid2amber/Run.charmmlipid2amber

#
# LANG must be C to get correct a compiler version.
setenv LANG C
# Environment variable SSE_TYPES is insignificant.
eval `/usr/bin/modulecmd tcsh switch intel-14.0/14.0.2 intel-13.1/13.1.1`
echo "[CPU serial edition]"
./configure --no-updates intel
make -j 16 install
make test
make clean
echo "[CPU parallel edition]"
./configure --no-updates -mpi intel
make -j 16 install
make test
make clean
#
cd $AMBERHOME
rm -rf src
rm -rf AmberTools/src
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