How to compile VASP

In this document, we describe how to compile VASP program on su-ahpcrc.stanford.edu (Linux 64-bit parallel cluster).

In general we follow the instructions given in http://cms.mpi.univie.ac.at/vasp/vasp/node16.html

First, go to vasp.4.lib/ directory, copy the vasp.4.lib/makefile.su-ahpcrc file to makefile and then type

make

Next, go to vasp.4.6/ directory, copy the vasp.4.6/makefile.su-ahpcrc file to makefile and then type

make

Notice that in both cases, we use the mpif90 compiler.

Finally, you need to add the following lines in your ~/.bash_profile file. The most important part is the last section on the mpi libraries.

LD_LIBRARY_PATH=/opt/intel/mkl/10.0.1.014/lib/em64t:/opt/intel/itac/7.1/itac/slib_impi3:
/opt/intel/fce/10.1.011/lib:
/opt/intel/cce/10.1.011/lib:
/usr/mpi/intel/mvapich-0.9.9/lib/shared

export LD_LIBRARY_PATH