Scribd
Upload
30 views3 pages

vasp_5.4.4.pl2-with-intel-2018

This document provides instructions for installing and configuring VASP version 5.4.4.pl2, including necessary precompiler options and module loading commands for Intel and GNU compilers. It outlines the setup of makefile configurations, object files, and GPU support, as well as commands for building the software. Additionally, it includes a note on specifying module loads in job submission scripts.

Uploaded by

amirmohsen.vah
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
30 views3 pages

vasp_5.4.4.pl2-with-intel-2018

This document provides instructions for installing and configuring VASP version 5.4.4.pl2, including necessary precompiler options and module loading commands for Intel and GNU compilers. It outlines the setup of makefile configurations, object files, and GPU support, as well as commands for building the software. Additionally, it includes a note on specifying module loads in job submission scripts.

Uploaded by

amirmohsen.vah
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
You are on page 1/ 3

#################################################################################

############################## VASP-5.4.4.pl2 #############################


#################################################################################

Source file :- vasp.5.4.4.pl2.tgz

#tar -xvf vasp.5.4.4.pl2.tgz

#cd vasp.5.4.4.pl2

#module load compiler/intel/2018.2.199

#module load gnu8/8.3.0

#cp arch/makefile.include.linux_intel makefile.include

#################################################################################

#vi makefile.include

## Precompiler options

CPP_OPTIONS= -DHOST=\"LinuxIFC\"\

-DMPI -DMPI_BLOCK=8000 \

-Duse_collective \

-DscaLAPACK \

-DCACHE_SIZE=4000 \

-Davoidalloc \

-Duse_bse_te \

-Dtbdyn \

-Duse_shmem

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

FC = mpiifort # With mpiifort Intel compiler

FCL = mpiifort -mkl=sequential -lstdc++ # With mpiifort Intel compiler

FREE = -free -names lowercase

FFLAGS = -assume byterecl -w

OFLAG = -O2
OFLAG_IN = $(OFLAG)

DEBUG = -O0

MKLROOT = /opt/ohpc/pub/compiler/intel/2018_2/compilers_and_libraries_2018.2.199/linux/mkl/

MKL_PATH = $(MKLROOT)/lib/intel64

BLAS =

LAPACK = -L${MKL_PATH} -lmkl_scalapack_lp64 -lmkl_lapack95_lp64

BLACS = -L${MKL_PATH} -lmkl_blacs_intelmpi_lp64

SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

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/

#####################################################################################

make std

make gam

make ncl

Then.

ls -lrt bin | awk '{print $0}END{print NR " files found"}

Note: -
1. Inside the Job submission script file please mention “module load compiler/intel/2018.2.199
and module load gnu8/8.3.0”.

You might also like