How to compile VASP: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| Line 12: | Line 12: | ||
Notice that in both cases, we use the <tt>mpif90</tt> compiler. |
Notice that in both cases, we use the <tt>mpif90</tt> compiler. |
||
Finally, you need to add the following lines in your <tt>~/.bash_profile</tt> file. The most important part is the last section on the <tt>mpi</tt> libraries. |
|||
<pre> |
|||
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 |
|||
</pre> |
|||
Revision as of 22:02, 19 September 2008
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