mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
5620b8db8b
new file: v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-VASPsol-karolina.eb new file: v/VTune/VTune-2021.9.0-intel-2020b.eb
68 lines
2.5 KiB
Plaintext
68 lines
2.5 KiB
Plaintext
# IT4Innovations 2021
|
|
# LK
|
|
|
|
easyblock = 'MakeCp'
|
|
|
|
name = 'VASP'
|
|
version = '6.2.1'
|
|
versionsuffix = '-mkl=sequential-VASPsol'
|
|
|
|
homepage = 'http://www.vasp.at'
|
|
description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
|
|
materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
|
|
from first principles.
|
|
|
|
To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
|
|
|
|
Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
|
|
|
|
toolchain = {'name': 'intel', 'version': '2020b'}
|
|
toolchainopts = {'pic': True, 'usempi': True}
|
|
|
|
# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
|
|
# how to get access to the code
|
|
sources = ['%(namelower)s.%(version)s-VASPsol.tar.gz']
|
|
|
|
prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
|
|
|
|
# AMD/intel cpu
|
|
import os
|
|
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
|
prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
|
|
|
|
# path to libfftw3xf_intel.a is hardcoded in makefile.include
|
|
prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
|
|
|
|
# remove mkl flag to prevent mixing dynamic libs with the static libs in
|
|
# LIBBLACS/SCALAPACK
|
|
prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
|
|
|
|
# OFLAG = -O2 -xAVX
|
|
prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O3 -ip -march=znver2|" makefile.include && '
|
|
|
|
# objects add MKLROOT
|
|
prebuildopts += 'sed -i "s|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
|
|
|
|
prebuildopts += 'sed -i "s|FFLAGS = -assume byterecl -w|FFLAGS = -FR -assume byterecl|" makefile.include && '
|
|
prebuildopts += 'sed -i "s|BLAS =|BLAS = -mkl=sequential|" makefile.include && '
|
|
|
|
# VASP uses LIBS as a list of folders
|
|
prebuildopts += 'unset LIBS && '
|
|
|
|
#prebuildopts += 'exit 1'
|
|
|
|
buildopts = 'all ' #BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
|
|
|
|
parallel = 1
|
|
|
|
files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
|
|
|
|
sanity_check_paths = {
|
|
'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
|
|
'dirs': []
|
|
}
|
|
|
|
modluafooter = 'add_property("state","license")'
|
|
|
|
moduleclass = 'phys'
|