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New Software: VASP 5.3.2

This entry was posted by on Wednesday, 12 December, 2012 at

VASP 5.3.2 – Normal, Gamma, and Non-Collinear versions

Version 5.3.2 of VASP has been installed.
The newly installed versions have been checked against our existing tests; the expected results agree to within some small error.
Please check this new version against your known correct results!

Using it

#First, load the required compiler 
$ module load intel/12.1.4
#Load all the necessary support modules
$ module load mvapich2/1.6 mkl/10.3 fftw/3.3
#Load the vasp module
$ module load vasp/5.3.2
#Run vasp $ mpirun vasp #Run the gamma-only version of vasp $ mpirun vasp_gamma #Run the noncollinear version of vasp $ mpirun vasp_noncollinear

Compilation Notes

  • Only the Intel compiler generated MPI-enabled vasp binaries that correctly executed the test suite.
  • The “vasp” binary was compiled with these preprocessor flags: -DMPI -DHOST=\"LinuxIFC\" -DIFC -DCACHE_SIZE=12000 -DMINLOOP=1 -DPGF90 -Davoidalloc -DNGZhalf -DMPI_BLOCK=8000
  • The “vasp_gamma” binary was compiled with these preprocessor flags: -DMPI -DHOST=\"LinuxIFC\" -DIFC -DCACHE_SIZE=12000 -DMINLOOP=1 -DPGF90 -Davoidalloc -DNGZhalf -DwNGZhalf -DMPI_BLOCK=8000
  • The “vasp_noncollinear” binary was compiled with these preprocessor flags: -DMPI -DHOST=\"LinuxIFC\" -DIFC -DCACHE_SIZE=12000 -DMINLOOP=1 -DPGF90 -Davoidalloc -DMPI_BLOCK=8000

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