1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
|
# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
import os
class Megadock(MakefilePackage, CudaPackage):
"""an ultra-high-performance protein-protein docking for
heterogeneous supercomputers"""
homepage = "http://www.bi.cs.titech.ac.jp/megadock/"
url = "http://www.bi.cs.titech.ac.jp/megadock/archives/megadock-4.0.3.tgz"
version('4.0.3', sha256='c1409a411555f4f7b4eeeda81caf622d8a28259a599ea1d2181069c55f257664')
variant('mpi', description='Enable MPI', default=False)
depends_on('fftw')
depends_on('mpi', when='+mpi')
def edit(self, spec, prefix):
# point cuda samples relative to cuda installation
filter_file('/opt/cuda/6.5/samples', '$(CUDA_INSTALL_PATH)/samples',
'Makefile', string=True)
# need to link calcrg to compiler's math impl
# libm seems to be present in most compilers
mathlib = '-lm'
# prefer libimf with intel
if '%intel' in spec:
mathlib = '-limf'
filter_file('-o calcrg', '%s -o calcrg' % mathlib,
'Makefile', string=True)
# makefile has a weird var for cuda_arch, use conditionally
if '+cuda' in spec:
arch = spec.variants['cuda_arch'].value
archflag = ''
if arch[0] != 'none':
archflag = '-arch=%s' % arch[0]
filter_file('-arch=$(SM_VERSIONS)', archflag,
'Makefile', string=True)
@property
def build_targets(self):
spec = self.spec
targets = [
'USE_GPU=%s' % ('1' if '+cuda' in spec else '0'),
'USE_MPI=%s' % ('1' if '+mpi' in spec else '0'),
'OMPFLAG=%s' % self.compiler.openmp_flag,
'CPPCOMPILER=c++',
'FFTW_INSTALL_PATH=%s' % self.spec['fftw'].prefix,
]
if '+cuda' in spec:
targets.append('CUDA_INSTALL_PATH=%s' % self.spec['cuda'].prefix)
if '+mpi' in spec:
targets.append('MPICOMPILER=%s' % self.spec['mpi'].mpicxx)
return targets
def install(self, spec, prefix):
mkdirp(prefix.bin)
for suffix in ['', '-gpu', '-dp', '-gpu-dp']:
fn = 'megadock' + suffix
if os.path.isfile(fn):
install(fn, prefix.bin)
|
