Compiling VASP 5.4.1 on ARCHER (Cray XC30)

This page provides compilation instructions for VASP 5.4.1 on ARCHER (Cray XC30, Ivy Bridge).

Module Setup

Swap to the Intel compiler suite; load the FFTW library module:

module swap PrgEnv-cray PrgEnv-intel
module add fftw

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

Currently Loaded Modulefiles:
  1) modules/3.2.10.2
  2) eswrap/1.1.0-1.010400.915.0
  3) switch/1.0-1.0501.47124.1.93.ari
  4) craype-network-aries
  5) pbs/12.2.401.141761
  6) craype-ivybridge
  7) cray-mpich/7.1.1
  8) packages-archer
  9) budgets/1.1
 10) checkScript/1.1
 11) checkQueue/1.0
 12) checkDisk/1.0
 13) bolt/0.6
 14) serialJobs/1.0
 15) python/2.7.6
 16) tkdiff/4.2
 17) nano/2.2.6
 18) imagemagick/6.8.8-2
 19) leave_time/1.0.0
 20) quickstart/1.0
 21) epcc-tools/1.4
 22) numpy/1.8.0-libsci
 23) zlib/1.2.8
 24) libpng/1.6.8
 25) matplotlib/1.3.1
 26) craype/2.2.1
 27) fftw/3.3.4.1
 28) intel/14.0.4.211
 29) cray-libsci/13.0.1
 30) udreg/2.3.2-1.0501.7914.1.13.ari
 31) ugni/5.0-1.0501.8253.10.22.ari
 32) pmi/5.0.6-1.0000.10439.140.2.ari
 33) dmapp/7.0.1-1.0501.8315.8.4.ari
 34) gni-headers/3.0-1.0501.8317.12.1.ari
 35) xpmem/0.1-2.0501.48424.3.3.ari
 36) job/1.5.5-0.1_2.0501.48066.2.43.ari
 37) csa/3.0.0-1_2.0501.47112.1.91.ari
 38) dvs/2.4_0.9.0-1.0501.1672.2.122.ari
 39) alps/5.1.1-2.0501.8507.1.1.ari
 40) rca/1.0.0-2.0501.48090.7.46.ari
 41) atp/1.7.5
 42) PrgEnv-intel/5.1.29

Create makefile.include

The new build process for VASP (introduced for version 5.4.1) requires the correct options to be set in makefile.include in the root directory of the source distribution.

The makefile.include used on ARCHER can be downloaded from:

• makefile.include.crayxc_intel

and the full source is shown at the bottom of this page.

The build on ARCHER uses:

• Intel compilers
• Intel MKL for linear algebra
• FFTW for FFT's

Build the code

You build all the VASP executables with:

make all

This will produce the following executables in the bin directory:

• vasp_std - Multiple k-point version
• vasp_gam - GAMMA-point version
• vasp_ncl - Non-collinear version

All versions include the additional MD algorithms accessed via the MDALGO keyword.

Contents of makefile.include.crayxc_intel

##############################################################
#
# VASP 5.4.1 compile options
#
# Cray XC30 (ARCHER):
#    * Intel compilers
#    * MKL
#    * FFTW
#
# A. R. Turner, EPCC, 2015

# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"CrayXC-Intel\" \
             -DIFC \
             -DCACHE_SIZE=2000 \
             -DPGF90 \
             -Davoidalloc \
             -DMPI_BLOCK=8000 \
             -DscaLAPACK \
             -Duse_collective \
             -DnoAugXCmeta \
             -Duse_bse_te \
             -Duse_shmem \
             -Dtbdyn

CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC         = ftn
FCL        = ftn

FREE       = -free -names lowercase

FFLAGS     = -assume byterecl
OFLAG      = -O3 -ip -fno-alias -unroll-aggressive -opt-prefetch -use-intel-optimized-headers -no-prec-div
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

MKL_PATH   = $(MKLROOT)/lib/intel64
BLAS       =
LAPACK     =
BLACS      =
SCALAPACK  =

OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
INCS       =

LLIBS      = ${MKL_PATH}/libmkl_blas95_lp64.a ${MKL_PATH}/libmkl_lapack95_lp64.a \
             ${MKL_PATH}/libmkl_scalapack_lp64.a  \
             -Wl,--start-group ${MKL_PATH}/libmkl_intel_lp64.a \
             ${MKL_PATH}/libmkl_sequential.a ${MKL_PATH}/libmkl_core.a \
             ${MKL_PATH}/libmkl_blacs_intelmpi_lp64.a  -Wl,--end-group

OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB    = $(CPP)
FC_LIB     = $(FC)
CC_LIB     = cc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB   = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# Normally no need to change this
SRCDIR     = ../../src
BINDIR     = ../../bin

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