new file: l/LAMMPS/LAMMPS-17Jan2018-foss-2017a-CUDA.eb

	new file:   l/LAMMPS/LAMMPS-Makefile.intel_cpu_intelmpi.cuda.patch
	new file:   l/LAMMPS/LAMMPS-Makefile.kokkos_cuda_mpi.patch
	new file:   l/LAMMPS/LAMMPS-nvcc_wrapper.patch
	modified:   l/LAMMPS/log.lammps
	new file:   r/RPM/RPM-4.14.0.eb
	deleted:    l/LAMMPS/LAMMPS-17Jan2018-intel-2017a-CUDA.eb

l/LAMMPS/LAMMPS-17Jan2018-intel-2017a-CUDA.eb → 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'

l/LAMMPS/LAMMPS-Makefile.intel_cpu_intelmpi.cuda.patch

+--- 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

l/LAMMPS/LAMMPS-Makefile.kokkos_cuda_mpi.patch

+--- 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

l/LAMMPS/LAMMPS-nvcc_wrapper.patch

+--- 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++"

l/LAMMPS/log.lammps

+LAMMPS (17 Jan 2018)
+
+?
+ERROR: Unknown command: ? (../input.cpp:246)
+Last command: ?

r/RPM/RPM-4.14.0.eb

+# 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'