VASP/5.4.4 INTEL

  • Installation date: 27/07/2017
  • URL: https://www.vasp.at/
  • Apolo version: Apolo II
  • License: VASP is not public-domain or share-ware, and will be distributed only after a license contract has been signed. Please visit VASP homepage to know more details on obtaining the license.

Dependencies

  • Intel Parallel Studio XE Cluster Edition >= 2017-U1

Installation

After solving the aforementioned dependencies, you can proceed with the installation.

  1. Download the binaries
tar -zxvf vasp.5.4.4.tar.gz
cd vasp.5.4.4
  1. Compilation (makefile)
cp arch/makefile.include.linux_intel ./makefile.include

It should look like the following:

# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
             -DMPI -DMPI_BLOCK=64000 \
             -DIFC -DPGF90 -DNGZhalf -DMKL_ILP64 \
         -Duse_collective \
             -DscaLAPACK \
             -DCACHE_SIZE=32000 \
             -Davoidalloc \
             -Duse_bse_te \
             -Dtbdyn \
             -Duse_shmem

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

FC         = mpiifort
FCL        = mpiifort -mkl=cluster -lstdc++

FREE       = -free -names lowerc

ase

FFLAGS     = -FR -names lowercase -assume byterecl -I$(MKLROOT)/include/fftw -w
OFLAG      = -O3 -xCORE-AVX2
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0

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

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

INCS       =-I$(MKLROOT)/include/fftw

LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS)


OBJECTS_O1 += 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     = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB   = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# For the parser library
CXX_PARS   = icpc

LIBS       += parser
LLIBS      += -Lparser -lparser -lstdc++

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

#================================================
# GPU Stuff

CPP_GPU    = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACK

OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o

CC         = icc
CXX        = icpc
CFLAGS     = -fPIC -DADD_ -Wall -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS

CUDA_ROOT  ?= /usr/local/cuda/
NVCC       := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB   := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas

GENCODE_ARCH    := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \
                   -gencode=arch=compute_35,code=\"sm_35,compute_35\" \
                   -gencode=arch=compute_60,code=\"sm_60,compute_60\"

MPI_INC    = $(I_MPI_ROOT)/include64/
  1. Compilation
module load intel/2017_update-1 mkl/2017_update-1 impi/2017_update-1
make all 2>&1 | tee vasp-make.log

Module

#%Module1.0####################################################################
##
## module load vasp/5.4.4_intel_17.0.1
##
## /share/apps/modules/vasp/5.4.4_intel_17.0.1
## Written by Mateo Gómez-Zuluaga
##

proc ModulesHelp {} {
     global version modroot
     puts stderr "Sets the environment for using VASP 5.4.4\
          \nin the shared directory /share/apps/vasp/5.4.4/intel_17.0.1\
          \nbuilded with Intel Parallel Studio XE Cluster Edition 2017 Update 1."
}

module-whatis "(Name________) vasp"
module-whatis "(Version_____) 5.4.4"
module-whatis "(Compilers___) intel_17.0.1"
module-whatis "(System______) x86_64-redhat-linux"
module-whatis "(Libraries___) mkl"

# for Tcl script use only
set         topdir        /share/apps/vasp/5.4.4/intel_17.0.1
set         version       5.4.4
set         sys           x86_64-redhat-linux

conflict vasp

module load intel/2017_update-1
module load impi/2017_update-1
module load mkl/2017_update-1

prepend-path        PATH                    $topdir/bin

Usage mode

module load trinity/2.4.0_intel-2017_update-1

Author

  • Mateo Gómez Zuluaga