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Compiling VASP 5.3.3 on ARCHER (XC30)

This page provides compilation instructions for VASP 5.3.3 on ARCHER (Cray XC30, Ivy Bridge).

Module Setup

Swap to the GNU compiler suite; load the FFTW library module and the hugepages module:

module swap PrgEnv-cray PrgEnv-gnu
module add fftw
module add craype-hugepages2M

Full list of loaded modules at compile time for the centrally installed version:

Currently Loaded Modulefiles:
  1) modules/3.2.6.7
  2) eswrap/1.0.20-1.010200.643.0
  3) switch/1.0-1.0500.41328.1.120.ari
  4) craype-network-aries
  5) PrgEnv-gnu/5.0.41
  6) atp/1.7.0
  7) rca/1.0.0-2.0500.41336.1.120.ari
  8) alps/5.0.3-2.0500.8095.1.1.ari
  9) dvs/2.3_0.9.0-1.0500.1522.1.180
 10) csa/3.0.0-1_2.0500.41366.1.129.ari
 11) job/1.5.5-0.1_2.0500.41368.1.92.ari
 12) xpmem/0.1-2.0500.41356.1.11.ari
 13) gni-headers/3.0-1.0500.7161.11.4.ari
 14) dmapp/6.0.1-1.0500.7263.9.31.ari
 15) pmi/4.0.1-1.0000.9753.86.2.ari
 16) ugni/5.0-1.0500.0.3.306.ari
 17) udreg/2.3.2-1.0500.6756.2.10.ari
 18) cray-libsci/12.1.2
 19) gcc/4.8.1
 20) craype/2.01
 21) pbs/12.1.400.132424
 22) craype-ivybridge
 23) cray-mpich/6.1.1
 24) packages-archer
 25) fftw/3.3.0.4
 26) craype-hugepages2M

Modify the makefile

Full preprocessor flag list:

CPP    = $(CPP_) -DMPI -DHOST=\"CrayXC-GNU\" \
          -DNGZhalf \
          -Dkind8 \
          -DCACHE_SIZE=2000 \
          -Davoidalloc \
          -DRPROMU_DGEMV  \
          -DMPI_BLOCK=100000 \
          -Duse_collective \
          -Drandom_array \
          -DscaLAPACK

Above is for multiple k-point version of VASP. For the GAMMA-point only code you would add -DwNGZhalf ; for the noncollinear versions you would remove -DNGZhalf.; and for the Anderesen thermostat version you would add -Dtbdyn.

Additional changes:

FFLAGS = -ffree-form -ffree-line-length-none
OFLAG  = -O2 -fexternal-blas -ffast-math -funroll-loops \
         -finline-functions -funswitch-loops -fpredictive-commoning \
         -fgcse-after-reload -fipa-cp-clone

Use the FFTW library for Fourier transforms:

# FFT: FFTW3
FFT3D   = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o

Build the code

Get the makefiles from /usr/local/packages/vasp5/5.3.3-phase1/makefiles:

  • makefile.cray_xc_gnu.lib - Makefile for vasp5.lib source code
  • makefile.cray_xc_gnu - Makefile for multiple k-point VASP
  • makefile.cray_xc.gnu.gamma - Makefile for GAMMA-point only VASP
  • makefile.cray_xc_gnu.noncollinear - Makefile for multiple k-point, noncollinear VASP
  • makefile.cray_xc_gnu.tbdyn - Makefile for multiple k-point with Andersen thermostat

Build the library code

cd vasp.5.lib
make -f makefile.cray_xe_gnu.lib clean
make -f makefile.cray_xe_gnu.lib

Patch the source code

Apply the patch from:

/usr/local/packages/vasp5/patches/vasp.5.3.3-gfortran.patch

to the source code:

cd vasp.5.3
patch -p0 < /usr/local/packages/vasp5/patches/vasp.5.3.3-gfortran.patch

Build the main code

cd vasp.5.3
make -f makefile.cray_xe_gnu clean
make -f makefile.cray_xe_gnu

This will build the multiple k-point version of the code. Use the different makefiles for different versions of VASP (note: they all produce an executable called vasp).

Back to the VASP page

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