diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/namd/package.py | 74 |
1 files changed, 68 insertions, 6 deletions
diff --git a/var/spack/repos/builtin/packages/namd/package.py b/var/spack/repos/builtin/packages/namd/package.py index f6a883cc24..0b2c6c02a2 100644 --- a/var/spack/repos/builtin/packages/namd/package.py +++ b/var/spack/repos/builtin/packages/namd/package.py @@ -7,6 +7,7 @@ import platform 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 @@ class Namd(MakefilePackage): 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 @@ class Namd(MakefilePackage): 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 @@ class Namd(MakefilePackage): '' ])) + 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] |