VASP

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The following instructions are for building VASP 5.3.3 using the XL compilers.

Blue Gene/Q

Apply the following patch to the vasp source http://www.scorec.rpi.edu/~cwsmith/vaspBGQ/patch.5.3

cd VASP/vasp.5.3/
patch < patch.5.3

Load the xl modules

module load xl lapack/xl scalapack/xl

Build the code using the makefiles here:

http://www.scorec.rpi.edu/~cwsmith/vaspBGQ/makefileLib.bgq

http://www.scorec.rpi.edu/~cwsmith/vaspBGQ/makefile5.3.bgq

cd vasp.5.Lib
make -f makefileLib.bgq
# wait a long time
cd ../vasp.5.3
make -f makefile5.3.bgq
# wait an even longer time