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

  • All MPI programs of Amber installs on CHPC resources require use of modules (default mvapich2, lonepeak impi).

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  • All python programs now require the python/2.7.3 module.
  • The default minimum CUDA for Amber is now 7.5: /usr/local/cuda-7.5 (kepler is the current exception)

Ember (Intel)

amber-ember

Intel compilers

MPI: module load mvapich2

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CUDA 7.5
export CUDA_HOME=/usr/local/cuda-7.5
export LD_LIBRARY_PATH=$CUDA_HOME/lib64:$LD_LIBRARY_PATH  

Ember (Gnu)

amber-ember-gpu

GNU compilers

MPI:
module unload swap intel
module load gcc
module load mvapich2 

CUDA 6.0 (system default, /usr/local/cuda)7.5
export CUDA_HOME=/usr/local/cuda-7.5
export LD_LIBRARY_PATH=$CUDA_HOME/lib64:$LD_LIBRARY_PATH 

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MPI: module load mvapich2

Tangent

Note: Unlike other CHPC resources, tangent does not appear to load the intel module by default.

amber-tangent

Intel compilers: module load intel

MPI: /uufs/chpc.utah.edu/common/home/u0827715/Amber/GIT/tangent.mpi.sh module load mvapich2

Kepler (GPU)

NOTE: Kepler does NOT use a queuing system. Before running on Kepler ensure no one else is running using the 'top' command.

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XSEDE
Anchor
xsede
xsede

Stampede

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

Intel compilers

CUDA 5.0: Use "module load cuda/5.0"

Default MPI

Modules for GPU runs (default cuda, currently 6.5):
module load netcdf
module load cuda

Modules for CPU runs:
module load netcdf 

Comet (still needs testing)

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Blue Waters
Anchor
bluewaters
bluewaters

/projects/sciteam/jn6/GITgk4

All compiles on BW should load appropriate modules just to be safe (full static linking on BW has proven to be tricky at best). CUDA 5.0 is no longer supported on BW since the last SW upgrade.

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