diff --git a/l/LAMMPS/LAMMPS-17Jan2018-intel-2017a-CUDA.eb b/l/LAMMPS/LAMMPS-17Jan2018-foss-2017a-CUDA.eb similarity index 72% rename from l/LAMMPS/LAMMPS-17Jan2018-intel-2017a-CUDA.eb rename to l/LAMMPS/LAMMPS-17Jan2018-foss-2017a-CUDA.eb index 001b9e16..f14c8609 100644 --- a/l/LAMMPS/LAMMPS-17Jan2018-intel-2017a-CUDA.eb +++ b/l/LAMMPS/LAMMPS-17Jan2018-foss-2017a-CUDA.eb @@ -16,12 +16,15 @@ It can be used to model atoms or, more generically, as a parallel particle simul meso, or continuum scale. """ -toolchain = {'name': 'intel', 'version': '2017a'} +toolchain = {'name': 'foss', 'version': '2017a'} source_urls = ['https://github.com/lammps/lammps/archive'] - sources = ['patch_17Jan2018.tar.gz'] +patches = [ + 'LAMMPS-Makefile.kokkos_cuda_mpi.patch', +] + dependencies = [ ('tbb', '2017.6.196', '', True), ('CUDA', '9.0.176', '', True), @@ -29,14 +32,17 @@ dependencies = [ builddependencies = [ ('Python', '2.7.13', '-base', True), + ('CMake', '3.5.2', '', True) ] commands = "cd src && make lib-gpu args='-b' && make yes-gpu && " +commands += "make yes-kokkos && " +commands += "make yes-user-phonon && " +commands += "make lib-reax args='-m mpi' && make yes-reax &&" commands += "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" +commands += "make yes-user-reaxc && make yes-user-omp && " +commands += "make -j 16 kokkos_cuda_mpi && mv lmp_kokkos_cuda_mpi lammps" cmds_map = [('.*', commands)] @@ -49,4 +55,6 @@ sanity_check_paths = { 'dirs': [''], } +modluafooter = 'add_property("arch","gpu")' + moduleclass = 'chem' diff --git a/l/LAMMPS/LAMMPS-Makefile.intel_cpu_intelmpi.cuda.patch b/l/LAMMPS/LAMMPS-Makefile.intel_cpu_intelmpi.cuda.patch new file mode 100644 index 00000000..7f2d4a01 --- /dev/null +++ b/l/LAMMPS/LAMMPS-Makefile.intel_cpu_intelmpi.cuda.patch @@ -0,0 +1,15 @@ +--- src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi.orig 2018-01-17 21:00:48.000000000 +0100 ++++ src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi 2018-01-19 10:08:34.127634601 +0100 +@@ -6,6 +6,12 @@ + # compiler/linker settings + # specify flags and libraries needed for your compiler + ++KOKKOS_DEVICES = Cuda ++KOKKOS_ARCH = Kepler35,SNB ++KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) ++export I_MPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper ++export I_MPI_CC = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper ++ + CC = mpiicpc + OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits + -qopt-zmm-usage=high diff --git a/l/LAMMPS/LAMMPS-Makefile.kokkos_cuda_mpi.patch b/l/LAMMPS/LAMMPS-Makefile.kokkos_cuda_mpi.patch new file mode 100644 index 00000000..a09ae669 --- /dev/null +++ b/l/LAMMPS/LAMMPS-Makefile.kokkos_cuda_mpi.patch @@ -0,0 +1,11 @@ +--- src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi.orig 2018-01-22 12:56:16.208436077 +0100 ++++ src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi 2018-01-22 12:58:34.527219956 +0100 +@@ -16,7 +16,7 @@ + + LINK = mpicxx + LINKFLAGS = -g -O3 +-LIB = ++LIB = -lgfortran + SIZE = size + + ARCHIVE = ar diff --git a/l/LAMMPS/LAMMPS-nvcc_wrapper.patch b/l/LAMMPS/LAMMPS-nvcc_wrapper.patch new file mode 100644 index 00000000..e4dc635c --- /dev/null +++ b/l/LAMMPS/LAMMPS-nvcc_wrapper.patch @@ -0,0 +1,11 @@ +--- lib/kokkos/config/nvcc_wrapper.orig 2018-01-19 10:12:08.526697304 +0100 ++++ lib/kokkos/config/nvcc_wrapper 2018-01-19 10:12:20.600757161 +0100 +@@ -18,7 +18,7 @@ + # + # The default C++ compiler. + # +-host_compiler=${NVCC_WRAPPER_DEFAULT_COMPILER:-"g++"} ++host_compiler=${NVCC_WRAPPER_DEFAULT_COMPILER:-"icpc"} + #host_compiler="icpc" + #host_compiler="/usr/local/gcc/4.8.3/bin/g++" + #host_compiler="/usr/local/gcc/4.9.1/bin/g++" diff --git a/l/LAMMPS/log.lammps b/l/LAMMPS/log.lammps index e69de29b..911b0756 100644 --- a/l/LAMMPS/log.lammps +++ b/l/LAMMPS/log.lammps @@ -0,0 +1,5 @@ +LAMMPS (17 Jan 2018) + +? +ERROR: Unknown command: ? (../input.cpp:246) +Last command: ? diff --git a/r/RPM/RPM-4.14.0.eb b/r/RPM/RPM-4.14.0.eb new file mode 100644 index 00000000..56d8db91 --- /dev/null +++ b/r/RPM/RPM-4.14.0.eb @@ -0,0 +1,35 @@ +# IT4Innovations 2018 + +easyblock = 'ConfigureMake' + +name = 'RPM' +version = '4.14.0' + +homepage = 'http://rpm.org' +description = 'The RPM Package Manager (RPM) is a powerful package management system.' + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = ['https://github.com/rpm-software-management/rpm/archive'] +sources = ['%(namelower)s-%(version)s-release.tar.gz'] + +dependencies = [ + ('zlib', '1.2.11'), +] + +builddependencies = [ + ('Autotools', '20150215'), + ('pkg-config', '0.29.2'), +] + +osdependencies = [('openssl-devel', 'libssl-dev', 'libopenssl-devel')] + +preconfigopts = './autogen.sh && ' +configopts = '--with-crypto=openssl' + +sanity_check_paths = { + 'files': ['bin/curl', 'lib/libcurl.a', 'lib/libcurl.%s' % SHLIB_EXT], + 'dirs': ['lib/pkgconfig'], +} + +moduleclass = 'tools'