Table of Contents
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.
- Download the binaries
tar -zxvf vasp.5.4.4.tar.gz
cd vasp.5.4.4
- 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/
- 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