diff --git a/l/LAMMPS/LAMMPS-20200109-intel-2017c.eb b/l/LAMMPS/LAMMPS-20200109-intel-2017c.eb new file mode 100644 index 00000000..cecf317e --- /dev/null +++ b/l/LAMMPS/LAMMPS-20200109-intel-2017c.eb @@ -0,0 +1,54 @@ +# IT4Innovations 2020 + +easyblock = 'CmdCp' + +name = 'LAMMPS' +version = '20200109' + +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': '2017c'} + +source_urls = ['https://github.com/lammps/lammps/archive'] +sources = ['patch_9Jan2020.tar.gz'] + +dependencies = [ + ('tbb', '2017.6.196', '', True), + ('gperftools', '2.7', '', True), +] + +builddependencies = [ +# ('Py', '3.6', '', True), + ('CMake', '3.13.1', '', True), +] + +# deprecated MEAM, REAX + +local_commands = "cd src && " +local_commands += "make yes-kokkos && make yes-user-meamc && " +local_commands += "make yes-user-phonon && make yes-misc && " +local_commands += "make yes-kspace && make yes-manybody && make yes-molecule && " +local_commands += "make yes-qeq && make yes-rigid && make yes-user-misc && " +local_commands += "make yes-user-reaxc && make yes-user-omp && " +local_commands += "make yes-spin && " +local_commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps" + +cmds_map = [('.*', local_commands)] + +files_to_copy = [ + (['src/lammps'], 'bin'), +] + +sanity_check_paths = { + 'files': ['bin/lammps'], + 'dirs': [''], +} + +moduleclass = 'chem' diff --git a/l/LAMMPS/log.lammps b/l/LAMMPS/log.lammps new file mode 100644 index 00000000..e69de29b