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Merge branch 'it4i-salomon'

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This commit is contained in:
Lukáš Krupčík 2019-03-27 13:00:00 +01:00
commit 052f41ca7f
3 changed files with 24 additions and 8 deletions
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16
l/LAMMPS/LAMMPS-20181212-intel-2017c.eb
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@ -15,23 +15,29 @@ meso, or continuum scale.
""" """
toolchain = {'name': 'intel', 'version': '2017c'} toolchain = {'name': 'intel', 'version': '2017c'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = ['https://github.com/lammps/lammps/archive'] source_urls = ['https://github.com/lammps/lammps/archive']
sources = ['stable_12Dec2018.tar.gz'] sources = ['stable_12Dec2018.tar.gz']
patches = ['LAMMPS-20181212-lompstub.patch']
dependencies = [ dependencies = [
('tbb', '2017.6.196', '', True), ('tbb', '2017.6.196', '', True),
('gperftools', '2.7', '', True), ('gperftools', '2.7', '', True),
] ]
builddependencies = [ builddependencies = [
('Python', '2.7.13', '-base', True), ('Py', '3.6', '', True),
('CMake', '3.5.2', '', True), ('CMake', '3.13.1', '', True),
] ]
commands = "cd src && make yes-kokkos && " commands = "cd src && export LC_ALL='en_US.utf8' && "
commands += "make yes-user-phonon && make yes-misc && " commands += "make lib-reax args='-m ifort' && "
commands += "make lib-reax args='-m ifort' && make yes-reax && " commands += "make lib-meam args='-m ifort' && "
commands += "make yes-reax && make yes-meam && "
commands += "make yes-kokkos && "
commands += "make yes-user-phonon && make yes-misc && make yes-user-meamc && "
commands += "make yes-kspace && make yes-manybody && make yes-molecule && " commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
commands += "make yes-qeq && make yes-rigid && make yes-user-misc && " commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
commands += "make yes-user-reaxc && make yes-user-omp && " commands += "make yes-user-reaxc && make yes-user-omp && "

9
l/LAMMPS/LAMMPS-20181212-lompstub.patch Normal file
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@ -0,0 +1,9 @@
--- lib/meam/Makefile.lammps.ifort.orig 2019-03-25 11:59:27.158597104 +0100
+++ lib/meam/Makefile.lammps.ifort 2019-03-25 11:59:37.421618041 +0100
@@ -1,5 +1,5 @@
# Settings that the LAMMPS build will import when this package library is used
meam_SYSINC =
-meam_SYSLIB = -lifcore -lsvml -lompstub -limf
+meam_SYSLIB = -lifcore -lsvml -limf
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib

7
l/LAMMPS/LAMMPS-20190218-intel-2017c.eb
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@ -29,10 +29,11 @@ builddependencies = [
('CMake', '3.13.1', '', True), ('CMake', '3.13.1', '', True),
] ]
commands = "cd src && make yes-kokkos && " # deprecated MEAM, REAX
commands = "cd src && "
commands += "make yes-kokkos && make yes-user-meamc && "
commands += "make yes-user-phonon && make yes-misc && " commands += "make yes-user-phonon && make yes-misc && "
commands += "make lib-reax args='-m ifort' && make yes-reax && "
commands += "make lib-meam args='-m ifort' && "
commands += "make yes-kspace && make yes-manybody && make yes-molecule && " commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
commands += "make yes-qeq && make yes-rigid && make yes-user-misc && " commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
commands += "make yes-user-reaxc && make yes-user-omp && " commands += "make yes-user-reaxc && make yes-user-omp && "