Compiling VASP-5.2.12 with Intel MPI-5.0.3


Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

A. Prerequisites

To Compile VASP-5.2.12, I used

  1. Intel Compiler 15.0.6
  2. Intel MPI 5.0.3
  3. Maths Kernel Library 11.2.4

B. Compiling VASP Libraries

Assuming you have unpacked the VASP files. Here is may make file

.SUFFIXES: .inc .f .F
#-----------------------------------------------------------------------
# Makefile for LINUX NAG f90
#-----------------------------------------------------------------------
# fortran compiler
FC=ifort

# C-preprocessor
#CPP     = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C $*.F >$*.f
CPP      = gcc -E -P -C -DLONGCHAR $*.F >$*.f

CFLAGS = -O
FFLAGS = -Os -FI
FREE   = -FR

DOBJ =  preclib.o timing_.o derrf_.o dclock_.o  diolib.o dlexlib.o drdatab.o

#-----------------------------------------------------------------------
# general rules
#-----------------------------------------------------------------------

libdmy.a: $(DOBJ) linpack_double.o
-rm libdmy.a
ar vq libdmy.a $(DOBJ)

linpack_double.o: linpack_double.f
$(FC) $(FFLAGS) $(NOFREE) -c linpack_double.f

# files which do not require autodouble
lapack_double.o: lapack_double.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_double.f
lapack_single.o: lapack_single.f
$(FC) $(FFLAGS) $(NOFREE) -c lapack_single.f
#lapack_cray.o: lapack_cray.f
#       $(FC) $(FFLAGS) $(NOFREE) -c lapack_cray.f

.c.o:
$(CC) $(CFLAGS) -c $*.c
.F.o:
$(CPP)
$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f
.F.f:
$(CPP)
.f.o:
$(FC) $(FFLAGS) $(FREE) $(INCS) -c $*.f

C. Compiling VASP

1. Copy the Makefile from makefile.linux_ifc_P4 in the vasp software.

# cp makefile.linux_ifc_P4 Makefile

2. Edit the Makefile
FC

#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=mpiifort
# fortran linker
FCL=$(FC)

CPP

CPP    = $(CPP_) -DMPI  -DHOST=\"LinuxIFC\" -DIFC \
        -DCACHE_SIZE=32000 -DPGF90 -Davoidalloc -DNGZhalf \
        -DMPI_BLOCK=64000 -Duse_collective -DscaLAPACK

FFLAGS

MKLROOT=/usr/local/RH6_apps/intel_2015/mkl
MKL_PATH=$(MKLROOT)/lib/intel64
FFLAGS = -FR -names lowercase -assume byterecl -I$(MKLROOT)/include/fftw

OFLAG

OFLAG=-O3 -xCORE-AVX2

The -xCORE-AVX2 is for enabling vectorization for a Haswell Architecture.

BLAS

BLAS= -mkl=cluster

-mkl=cluster is an Intel compiler flag that to include Intel MKL libraries, that will link with Intel MKL BLAS, LAPACK, FFT, ScaLAPACK functions that are used in VASP.

FFT3D

fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
INCS = -I$(MKLROOT)/include/fftw

LAPACK and SCALAPACK

LAPACK=
SCA=

Since the -mkl=cluster, includes MKL ScaLAPACK libraries also, it is not required to mentioned the ScaLAPACK libs. That include LAPACK

References:

  1. Building VASP* with Intel® MKL and Intel® Compilers
  2. (Intel Developer Zone)
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