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namd: Added optimization auto-selection for skylake-X+ CPU for 2.14 and 2.15a1 (AVX512 tile) (#18671)

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Nikolay Simakov 2020-09-15 11:08:26 -04:00 committed by GitHub
parent 5cff304809
commit 1b1bfd883a
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 68 additions and 6 deletions
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74
var/spack/repos/builtin/packages/namd/package.py
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@ -7,6 +7,7 @@
import sys
import os
from spack import *
import llnl.util.tty as tty
class Namd(MakefilePackage):
@ -19,10 +20,9 @@ class Namd(MakefilePackage):
manual_download = True
version("master", branch="master")
version('2.15a1', branch="master", tag='release-2-15-alpha-1')
version('2.14', sha256='34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235',
preferred=True)
version('2.14b2', sha256='cb4bd918d2d545bb618e4b4a20023a53916f0aa362d9e57f3de1562c36240b00')
version('2.14b1', sha256='9407e54f5271b3d3039a5a9d2eae63c7e108ce31b7481e2197c19e1125b43919')
version('2.13', '9e3323ed856e36e34d5c17a7b0341e38')
version('2.12', '2a1191909b1ab03bf0205971ad4d8ee9')
@ -76,7 +76,8 @@ def arch(self):
def build_directory(self):
return '{0}-spack'.format(self.arch)
def edit(self, spec, prefix):
def _edit_arch_generic(self, spec, prefix):
"""Generic arch makefile generation"""
m64 = '-m64 ' if not spec.satisfies('arch=aarch64:') else ''
with working_dir('arch'):
with open('{0}.arch'.format(self.build_directory), 'w') as fh:
@ -89,12 +90,12 @@ def edit(self, spec, prefix):
if self.spec.satisfies('^charmpp@:6.10.1'):
optims_opts = {
'gcc': m64 + '-O3 -fexpensive-optimizations \
-ffast-math -lpthread ' + archopt,
'intel': '-O2 -ip ' + archopt}
-ffast-math -lpthread ' + archopt,
'intel': '-O2 -ip -qopenmp-simd' + archopt}
else:
optims_opts = {
'gcc': m64 + '-O3 -fexpensive-optimizations \
-ffast-math ' + archopt,
-ffast-math ' + archopt,
'intel': '-O2 -ip ' + archopt}
optim_opts = optims_opts[self.compiler.name] \
@ -111,6 +112,67 @@ def edit(self, spec, prefix):
''
]))
def _edit_arch_target_based(self, spec, prefix):
"""Try to use target base arch file return True if succeed"""
if spec.version < Version("2.14"):
return False
found_special_opt = False
with working_dir('arch'):
arch_filename = '{0}.arch'.format(self.build_directory)
replace = [
[
r"^CHARMARCH = .*$",
'CHARMARCH = {0}'.format(self.spec['charmpp'].charmarch)
],
[
r"^NAMD_ARCH = .*$",
'NAMD_ARCH = {0}'.format(self.arch)
]
]
# Optimizations for skylake_avx512
if spec.platform == "linux" and \
self.compiler.name == "intel" and \
'avx512' in spec.target and \
spec.target >= 'skylake_avx512':
if spec.version >= Version("2.15") and \
os.path.exists("Linux-AVX512-icc.arch"):
tty.info("Building binaries with AVX512-tile optimization")
copy("Linux-AVX512-icc.arch", arch_filename)
elif spec.version >= Version("2.14") and \
os.path.exists("Linux-SKX-icc.arch"):
tty.info("Building binaries with Skylake-X"
"AVX512 optimization")
copy("Linux-SKX-icc.arch", arch_filename)
else:
return False
replace.append([
r"^CXX = icpc",
'CXX = {0}'.format(self.compiler.cxx)
])
replace.append([
r"^CC = icc",
'CC = {0}'.format(self.compiler.cc)
])
found_special_opt = True
if found_special_opt:
for pattern, replacement in replace:
filter_file(pattern, replacement, arch_filename)
return found_special_opt
def _edit_arch(self, spec, prefix):
"""Try to use target base arch file, if not make generic"""
if not self._edit_arch_target_based(spec, prefix):
self._edit_arch_generic(spec, prefix)
def edit(self, spec, prefix):
self._edit_arch(spec, prefix)
self._copy_arch_file('base')
opts = ['--charm-base', spec['charmpp'].prefix]