Compiling VASP 5.3.5 on ARCHER (XC30)

This page provides compilation instructions for VASP 5.3.5 on ARCHER (Cray XC30, Ivy Bridge).

Thanks to Pierre Carrier of Cray Inc. for help with putting the Intel compiler build instructions together.

Module Setup

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

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

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

Modify the makefile

Full preprocessor flag list:

CPP    = $(CPP_) -DMPI -DHOST=\"CrayXC-Intel\" \
          -DNGZhalf \
          -DLONGCHAR \
          -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.

Other settings:

FC=ftn r
FCL=$(FC)

CPP_ = ./preprocess <$*.F | cpp -P -C -traditional >$*$(SUFFIX)

FFLAGS = -free -march=corei7-avx -assume byterecl  -m64

OFLAG  = -O3 -ip -fno-alias -unroll-aggressive -opt-prefetch -use-intel-optimized-headers -no-prec-div

OFLAG_LOW = -O1 -g -ftz
OBJ_LOW = broydon.o

Use Intel MKL for linear algebra:

MKLROOT = /opt/intel/composer_xe_2015.2.164/mkl
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS=
LAPACK=
BLACS=
SCA=

LIB  = ../vasp.5.lib/linpack_double.o -L../vasp.5.lib -ldmy \
        ${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 -lpthread -lm

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/vasp5/5.3.5-phase1/makefiles:

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

Build the library code

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

Build the main code

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

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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