VASP-5.4.1 with SGI MPT

Questions regarding compilation of VASP on various platforms.

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VASP-5.4.1 with SGI MPT

Postby jfredin » Wed Oct 28, 2015 11:53 pm

I am trying to build the latest release of VASP-5.4.1 with SGI MPT which is highly optimized for the IB interconnect on SGI HPC clusters. I used the makefile.include.linux_intel model and added -I$(MPI_ROOT)/include to the FC definition and changed the BLACKS pointer to -lmkl_blacs_sgimpt_lp64. VASP builds completely so the needed MPI include files are found but they much be incorrect versions. When I run the executables they fail with the following error:
51 POSCAR, INCAR and KPOINTS ok, starting setup
52 WARNING: small aliasing (wrap around) errors must be expected
53 FFT: planning ...
54 WAVECAR not read
55 MPT: This application was not compiled with a mpi.h or mpif.h header file from
56 SGI's MPT MPI implementation.

Can you tell me where in the build, I need to change the MPI include file locations?
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