ARCHER » Compiling VASP 5.3.3 on ARCHER (XC30)

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).

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