Commit 15374a93 authored by Lukáš Krupčík's avatar Lukáš Krupčík

new file: a/Automake/Automake-1.13.4.eb

	modified:   l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb
	new file:   l/LAMMPS/LAMMPS-23Oct2017-intel-2017a.eb
	new file:   l/LAMMPS/LAMMPS-Makefile.intel_cpu_intelmpi.patch
	new file:   l/LAMMPS/log.lammps
	new file:   s/Spack/Spack-0.10.1.eb
	deleted:    l/LAMMPS/LAMMPS-31Mar2017-intel-2017a-REAXC.eb
parent 1a074d81
easyblock = 'ConfigureMake'
name = 'Automake'
version = "1.13.4"
homepage = 'http://www.gnu.org/software/automake/automake.html'
description = "Automake: GNU Standards-compliant Makefile generator"
toolchain = {'name': 'dummy', 'version': ''}
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
dependencies = [('Autoconf', '2.69')]
sanity_check_paths = {
'files': ['bin/automake', 'bin/aclocal'],
'dirs': []
}
moduleclass = 'devel'
......@@ -18,7 +18,7 @@ toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://github.com/lammps/lammps/archive']
sources = ['patch_22Sep2017.zip']
sources = ['patch_22Sep2017.tar.gz']
dependencies = [
('tbb', '2017.6.196', '', True),
......
......@@ -3,8 +3,7 @@
easyblock = 'CmdCp'
name = 'LAMMPS'
version = '31Mar2017'
versionsuffix= '-REAXC'
version = '23Oct2017'
homepage = 'http://lammps.sandia.gov'
description = """LAMMPS is a classical molecular dynamics code,
......@@ -18,17 +17,24 @@ meso, or continuum scale.
toolchain = {'name': 'intel', 'version': '2017a'}
source_urls = ['https://github.com/lammps/lammps/archive']
sources = ['stable_31Mar2017.zip']
sources = ['patch_23Oct2017.tar.gz']
patches = [
'LAMMPS-Makefile.intel_cpu_intelmpi.patch',
]
dependencies = [
('tbb', '2017.6.196', '', True),
]
builddependencies = [
('Python', '2.7.13', '-base', True),
]
#commands = "cd lib/reax && make -f Makefile.ifort && cd ../.. && "
commands = "cd src && make yes-user-reaxc && make yes-user-omp && make yes-user-intel && "
commands += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && "
commands += "make yes-kokkos && make yes-user-phonon && make lib-reax args='-m ifort' && make yes-reax && "
#commands += "sed -i -e 's/-no-offload/-qno-offload/g' MAKE/OPTIONS/Makefile.intel_cpu_intelmpi && "
commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
cmds_map = [('.*', commands)]
......
--- src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi.orig 2017-10-24 00:07:21.000000000 +0200
+++ src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi 2018-01-15 11:55:19.220639029 +0100
@@ -22,6 +22,9 @@
ARFLAGS = -rc
SHLIBFLAGS = -shared
+KOKKOS_DEVICES = OpenMP
+KOKKOS_ARCH = HSW
+
# ---------------------------------------------------------------------
# LAMMPS-specific settings, all OPTIONAL
# specify settings for LAMMPS features you will use
easyblock = 'Tarball'
name = 'Spack'
version = '0.10.1'
homepage = 'https://spack.io/'
description = """Spack is a package manager for supercomputers, Linux, and macOS. It makes installing scientific
software easy. With Spack, you can build a package with multiple versions, configurations, platforms, and compilers,
and all of these builds can coexist on the same machine."""
toolchain = {'name': 'dummy', 'version': ''}
source_urls = ['https://github.com/LLNL/spack/archive/']
sources = ['v%(version)s.tar.gz']
sanity_check_paths = {
'files': ['bin/spack'],
'dirs': ['etc/spack/defaults', 'lib/spack', 'share/spack', 'var/spack'],
}
sanity_check_commands = [
"spack list",
"spack versions gcc",
]
moduleclass = 'devel'
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment