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Compiling VASP 4.6 on HECToR Phase 3 (XE6)

This page provides compilation instructions for VASP 4.6 on HECToR Phase 3 (Cray XE6, Interlagos).

Set up your environment

Change to the PGI compiler suite:

module swap PrgEnv-cray PrgEnv-pgi

Compile the library code

The makefile is available from /usr/local/packages/vasp/4.6-phase3/makefiles/makefile.cray_xt_pgi.lib or by contacting the HECToR helpdesk.

cd vasp.4.lib
make -f makefile.cray_xt_pgi.lib clean
make -f makefile.cray_xt_pgi.lib

Compile the VASP code

There are two makefiles available:

  • /usr/local/packages/vasp/4.6-phase3/makefiles/makefile.cray_xt_pgi - Multiple k-point (complex) code.
  • /usr/local/packages/vasp/4.6-phase3/makefiles/makefile.cray_xt_pgi.gamma - GAMMA-point code. 
cd vasp.4.6
make -f  clean
make -f

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