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35 lines
1.1 KiB
Plaintext
35 lines
1.1 KiB
Plaintext
# IT4Innovations
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# LK 2022
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name = 'NAMD'
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version = '2.14'
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homepage = 'https://www.ks.uiuc.edu/Research/namd/'
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description = """NAMD is a parallel molecular dynamics code designed for high-performance simulation of
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large biomolecular systems."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
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source_urls = ['https://www.ks.uiuc.edu/Research/namd/%(version)s/download/946183/']
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sources = ['NAMD_%(version)s_Source.tar.gz']
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patches = ['NAMD-2.14-use_system_mremap_decl.patch']
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checksums = [
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'34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235', # NAMD_2.14_Source.tar.gz
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'a838bd66a8f741247436687bd355c439f3d77542996d96e091b8b6bd0ccc34e2', # NAMD-2.14-use_system_mremap_decl.patch
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]
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dependencies = [
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('Tcl', '8.6.10'),
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('FFTW', '3.3.8'),
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]
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# /bin/csh is required by 'config' script
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osdependencies = ['tcsh']
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# Hard to make charm build the mpi version with gcc on POWER, so we don't currently try
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charm_arch = 'mpi-linux-x86_64'
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charm_extra_cxxflags = '-fpermissive'
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moduleclass = 'chem'
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