diff --git a/l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb b/l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb new file mode 100644 index 00000000..d10b3ca8 --- /dev/null +++ b/l/LAMMPS/LAMMPS-22Sep2017-intel-2017a.eb @@ -0,0 +1,45 @@ +# IT4Innovations 2017 + +easyblock = 'CmdCp' + +name = 'LAMMPS' +version = '22Sep2017' + +homepage = 'http://lammps.sandia.gov' +description = """LAMMPS is a classical molecular dynamics code, +and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. +Has potentials for solid-state materials (metals, semiconductors) and soft +matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. +It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, +meso, or continuum scale. +""" + +toolchain = {'name': 'intel', 'version': '2017a'} + +source_urls = ['https://github.com/lammps/lammps/archive'] + +sources = ['patch_22Sep2017.zip'] + +dependencies = [ + ('tbb', '2017.6.196', '', True), +] + + +commands = "cd src && make yes-kspace && make yes-manybody && make yes-molecule && " +commands += "make yes-qeq && make yes-rigid && make yes-user-misc && " +commands += "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 -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps" + +cmds_map = [('.*', commands)] + +files_to_copy = [ + (['src/lammps'], 'bin'), +] + +sanity_check_paths = { + 'files': ['bin/lammps'], + 'dirs': [''], +} + +moduleclass = 'chem' diff --git a/l/LAMMPS/LAMMPS-24Jul2017-intel-2017a.eb b/l/LAMMPS/LAMMPS-24Jul2017-intel-2017a.eb new file mode 100644 index 00000000..f76a67d5 --- /dev/null +++ b/l/LAMMPS/LAMMPS-24Jul2017-intel-2017a.eb @@ -0,0 +1,45 @@ +# IT4Innovations 2017 + +easyblock = 'CmdCp' + +name = 'LAMMPS' +version = '24Jul2017' + +homepage = 'http://lammps.sandia.gov' +description = """LAMMPS is a classical molecular dynamics code, +and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator. +Has potentials for solid-state materials (metals, semiconductors) and soft +matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. +It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, +meso, or continuum scale. +""" + +toolchain = {'name': 'intel', 'version': '2017a'} + +source_urls = ['https://github.com/lammps/lammps/archive'] + +sources = ['patch_24Jul2017.zip'] + +dependencies = [ + ('tbb', '2017.6.196', '', True), +] + + +commands = "cd src && make yes-kspace && make yes-manybody && make yes-molecule && " +commands += "make yes-qeq && make yes-rigid && make yes-user-misc && " +commands += "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 -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps" + +cmds_map = [('.*', commands)] + +files_to_copy = [ + (['src/lammps'], 'bin'), +] + +sanity_check_paths = { + 'files': ['bin/lammps'], + 'dirs': [''], +} + +moduleclass = 'chem' diff --git a/v/VTune/VTune-2018.eb b/v/VTune/VTune-2018.eb new file mode 100644 index 00000000..924d6792 --- /dev/null +++ b/v/VTune/VTune-2018.eb @@ -0,0 +1,28 @@ +name = 'VTune' +version = '2018' + +homepage = 'http://software.intel.com/en-us/intel-vtune-amplifier-xe' +description = "Intel VTune Amplifier XE 2016 is the premier performance profiler for C, C++, C#, Fortran, Assembly and Java." + +toolchain = {'name': 'dummy', 'version': ''} + +sources = ['vtune_amplifier_%(version)s.tar.gz'] + +dontcreateinstalldir = 'True' + +# license file +license_file = '/apps/licenses/intel/license.lic' + +sanity_check_paths = { + 'files': [], + 'dirs': ['vtune_amplifier_2018.0.2.525261', 'modules'], +} + +# Do necessary post-install steps to build VTune kernel modules +postinstallcmds = [ + 'mkdir %(installdir)s/modules', + 'cd %(installdir)s/vtune_amplifier/sepdk/src/ && ' + './build-driver --install-dir=%(installdir)s/modules --non-interactive', +] + +moduleclass = 'tools'