Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

fix LAMMPS 3Mar2020 easyconfigs using intel toolchain on AMD CPUs by patching out hardcoded -xHost #11577

Merged
merged 5 commits into from
Sep 3, 2021
Merged

fix LAMMPS 3Mar2020 easyconfigs using intel toolchain on AMD CPUs by patching out hardcoded -xHost #11577

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
5 commits
Select commit Hold shift + click to select a range
391693f
fix LAMMPS-3Mar2020-intel installations on AMD CPUs
hajgato Oct 26, 2020
5dfd1a1
fix cmake -xHost
hajgato Oct 27, 2020
38ffb9a
remove maxparallel
hajgato Oct 27, 2020
ef6a4e7
Merge branch 'develop' into lamms_030320
boegel Sep 3, 2021
3397a25
consistently apply fix-docs patch for LAMMPS 3Mar2020
boegel Sep 3, 2021
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 2 additions & 0 deletions easybuild/easyconfigs/l/LAMMPS/LAMMPS-3Mar2020-foss-2019b-Python-3.7.4-kokkos.eb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -25,9 +25,11 @@ sources = [
'stable_%(version)s.tar.gz',
{'filename': 'lammps_vs_yaff_test_single_point_energy.py', 'extract_cmd': "cp %s %(builddir)s"},
]
patches = ['LAMMPS-3Mar2020_fix-docs-build.patch']
checksums = [
'a1a2e3e763ef5baecea258732518d75775639db26e60af1634ab385ed89224d1', # stable_3Mar2020.tar.gz
'c28fa5a1ea9608e4fd8686937be501c3bed8cc03ce1956f1cf0a1efce2c75349', # lammps_vs_yaff_test_single_point_energy.py
'7f010853d81022f286cf32e3babe252d5cc7c0bfb274bee5a2c64e810e170239', # LAMMPS-3Mar2020_fix-docs-build.patch
]

local_source_dir_name = '%(namelower)s-%(version)s'
Expand Down
6 changes: 5 additions & 1 deletion easybuild/easyconfigs/l/LAMMPS/LAMMPS-3Mar2020-foss-2020a-Python-3.8.2-kokkos.eb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -26,10 +26,14 @@ sources = [
{'filename': 'lammps_vs_yaff_test_single_point_energy.py', 'extract_cmd': "cp %s %(builddir)s"},
]
# see https://github.com/lammps/lammps/pull/1483 for why this is needed
patches = ['lammps-stable_3Mar2020_hack_openmp_gcc9.patch']
patches = [
'LAMMPS-3Mar2020_fix-docs-build.patch',
'lammps-stable_3Mar2020_hack_openmp_gcc9.patch',
]
checksums = [
'a1a2e3e763ef5baecea258732518d75775639db26e60af1634ab385ed89224d1', # stable_3Mar2020.tar.gz
'c28fa5a1ea9608e4fd8686937be501c3bed8cc03ce1956f1cf0a1efce2c75349', # lammps_vs_yaff_test_single_point_energy.py
'7f010853d81022f286cf32e3babe252d5cc7c0bfb274bee5a2c64e810e170239', # LAMMPS-3Mar2020_fix-docs-build.patch
'41a0bcb828be22d38bb489bbd4b1fd7803d7771a2308371f01e961c52b8c869f', # lammps-stable_3Mar2020_hack_openmp_gcc9.patch
]

Expand Down
6 changes: 6 additions & 0 deletions easybuild/easyconfigs/l/LAMMPS/LAMMPS-3Mar2020-intel-2019b-Python-3.7.4-kokkos.eb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -25,9 +25,15 @@ sources = [
'stable_%(version)s.tar.gz',
{'filename': 'lammps_vs_yaff_test_single_point_energy.py', 'extract_cmd': "cp %s %(builddir)s"},
]
patches = [
'LAMMPS-3Mar2020_fix-docs-build.patch',
'lammps-stable_3Mar2020_intel_ebflag.patch',
]
checksums = [
'a1a2e3e763ef5baecea258732518d75775639db26e60af1634ab385ed89224d1', # stable_3Mar2020.tar.gz
'c28fa5a1ea9608e4fd8686937be501c3bed8cc03ce1956f1cf0a1efce2c75349', # lammps_vs_yaff_test_single_point_energy.py
'7f010853d81022f286cf32e3babe252d5cc7c0bfb274bee5a2c64e810e170239', # LAMMPS-3Mar2020_fix-docs-build.patch
'3b04681bf8d5c60818a197905f68c83e477ef41824278ebc05d437ecac6d5c0a', # lammps-stable_3Mar2020_intel_ebflag.patch
]

local_source_dir_name = '%(namelower)s-%(version)s'
Expand Down
6 changes: 6 additions & 0 deletions easybuild/easyconfigs/l/LAMMPS/LAMMPS-3Mar2020-intel-2020a-Python-3.8.2-kokkos.eb
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -25,9 +25,15 @@ sources = [
'stable_%(version)s.tar.gz',
{'filename': 'lammps_vs_yaff_test_single_point_energy.py', 'extract_cmd': "cp %s %(builddir)s"},
]
patches = [
'LAMMPS-3Mar2020_fix-docs-build.patch',
'lammps-stable_3Mar2020_intel_ebflag.patch',
]
checksums = [
'a1a2e3e763ef5baecea258732518d75775639db26e60af1634ab385ed89224d1', # stable_3Mar2020.tar.gz
'c28fa5a1ea9608e4fd8686937be501c3bed8cc03ce1956f1cf0a1efce2c75349', # lammps_vs_yaff_test_single_point_energy.py
'7f010853d81022f286cf32e3babe252d5cc7c0bfb274bee5a2c64e810e170239', # LAMMPS-3Mar2020_fix-docs-build.patch
'3b04681bf8d5c60818a197905f68c83e477ef41824278ebc05d437ecac6d5c0a', # lammps-stable_3Mar2020_intel_ebflag.patch
]

local_source_dir_name = '%(namelower)s-%(version)s'
Expand Down
26 changes: 26 additions & 0 deletions easybuild/easyconfigs/l/LAMMPS/lammps-stable_3Mar2020_intel_ebflag.patch
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,26 @@
# remove hard coded -xHost flag for intel compilers (useful on AMD systems, as -xHost may lead to mmx/sse code)
# OCT 26th 2020 by B. Hajgato (UGent)
diff -ru lammps-stable_3Mar2020.orig/cmake/Modules/Packages/USER-INTEL.cmake lammps-stable_3Mar2020/cmake/Modules/Packages/USER-INTEL.cmake
--- lammps-stable_3Mar2020.orig/cmake/Modules/Packages/USER-INTEL.cmake 2020-03-03 16:27:12.000000000 +0100
+++ lammps-stable_3Mar2020/cmake/Modules/Packages/USER-INTEL.cmake 2020-10-27 08:54:15.816960998 +0100
@@ -77,7 +77,7 @@
if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4)
set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512")
else()
- set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost")
+ set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ")
endif()
include(CheckCXXCompilerFlag)
foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict)
diff -ru lammps-stable_3Mar2020.orig/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi lammps-stable_3Mar2020/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi
--- lammps-stable_3Mar2020.orig/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi 2020-03-03 16:27:12.000000000 +0100
+++ lammps-stable_3Mar2020/src/MAKE/OPTIONS/Makefile.intel_cpu_intelmpi 2020-10-26 16:41:59.900088648 +0100
@@ -7,7 +7,7 @@
# specify flags and libraries needed for your compiler

CC = mpiicpc -std=c++11
-OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits \
+OPTFLAGS = ${EBVAROPTFLAGS} -fp-model fast=2 -no-prec-div -qoverride-limits \
-qopt-zmm-usage=high
CCFLAGS = -qopenmp -qno-offload -ansi-alias -restrict \
-DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \