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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