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Any additional requirements (such as scripts to source for MPI libraries or modules to load) will be listed in specific entries.

CHPC

XSEDE

Blue Waters

CHPC
Anchor
chpc
chpc

/uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT

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# Amber - machine-specific
if [[ ! -z `hostname | grep lonepeak` ]] ; then
  export AMBERHOME=/uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/amber-lonepeak
elif [[ ! -z `hostname | grep tangent` ]] ; then
  export AMBERHOME=/uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/amber-tangent
else
  export AMBERHOME=/uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/amber
fi
if [[ -f $AMBERHOME/amber.sh ]] ; then
  source $AMBERHOME/amber.sh
fi

XSEDE
Anchor
xsede
xsede

Stampede

/work/00301/tg455746/GIT/amber-stampede

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The compiler set up is not compatible with cuda 6.5; comet staff are working on building an mvapich2 for the system default gnu compiler, 4.4.7. Until then no pmemd.cuda.MPI.

 

Blue Waters
Anchor
bluewaters
bluewaters

/projects/sciteam/jn6/GIT

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