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
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
|
#!/usr/bin/env python
"""
Install.py tool to build the GPU library
used to automate the steps described in the README file in this dir
"""
from __future__ import print_function
import sys, os, subprocess, shutil
from argparse import ArgumentParser
sys.path.append('..')
from install_helpers import get_cpus
parser = ArgumentParser(prog='Install.py',
description="LAMMPS library build wrapper script")
# help message
HELP = """
Syntax from src dir: make lib-gpu args="-m machine -h hdir -a arch -p precision -e esuffix -b -o osuffix"
Syntax from lib dir: python Install.py -m machine -h hdir -a arch -p precision -e esuffix -b -o osuffix
specify one or more options, order does not matter
copies an existing Makefile.machine in lib/gpu to Makefile.auto
optionally edits these variables in Makefile.auto:
CUDA_HOME, CUDA_ARCH, CUDA_PRECISION, EXTRAMAKE
optionally uses Makefile.auto to build the GPU library -> libgpu.a
and to copy a Makefile.lammps.esuffix -> Makefile.lammps
optionally copies Makefile.auto to a new Makefile.osuffix
See lib/gpu/README and the LAMMPS manual for more information
on which settings to use and how to build.
Examples:
make lib-gpu args="-b" # build GPU lib with default Makefile.linux
make lib-gpu args="-m xk7 -p single -o xk7.single" # create new Makefile.xk7.single, altered for single-precision
make lib-gpu args="-m mpi -a sm_35 -p single -o mpi.mixed -b" # create new Makefile.mpi.mixed, also build GPU lib with these settings
"""
# parse and process arguments
parser.add_argument("-b", "--build", action="store_true",
help="build the GPU library from scratch from a customized Makefile.auto")
parser.add_argument("-m", "--machine", default='linux',
help="suffix of Makefile.machine used as base for customizing Makefile.auto")
parser.add_argument("-a", "--arch", default='sm_50',
choices=['sm_12', 'sm_13', 'sm_20', 'sm_21', 'sm_30', 'sm_35', 'sm_37',
'sm_50', 'sm_52', 'sm_60', 'sm_61', 'sm_70', 'sm_75', 'sm_80'],
help="set GPU architecture and instruction set (default: 'sm_50')")
parser.add_argument("-p", "--precision", default='mixed', choices=['single', 'mixed', 'double'],
help="set GPU kernel precision mode (default: mixed)")
parser.add_argument("-e", "--extramake", default='standard',
help="set EXTRAMAKE variable in Makefile.auto to Makefile.lammps.<extramake>")
parser.add_argument("-c", "--cuda",
help="set CUDA_HOME variable in Makefile.auto. Will be used if $CUDA_HOME environment variable is not set")
parser.add_argument("-o", "--output",
help="if set, copy final Makefile.auto to Makefile.<output> for later re-use")
args = parser.parse_args()
# print help message and exit, if neither build nor output options are given
if not args.build and not args.output:
parser.print_help()
sys.exit(HELP)
hflag = 0
eflag = 0
makeflag = 0
outflag = 0
if args.build:
makeflag = 1
isuffix = args.machine
arch = args.arch
if args.precision == "double":
precstr = "-D_DOUBLE_DOUBLE"
elif args.precision == "mixed":
precstr = "-D_SINGLE_DOUBLE"
else:
precstr = "-D_SINGLE_SINGLE"
lmpsuffix = args.extramake
if args.cuda:
hflag = 1
hdir = args.cuda
if args.output:
outflag = 1
osuffix = args.output
# create Makefile.auto
# reset EXTRAMAKE, CUDA_HOME, CUDA_ARCH, CUDA_PRECISION if requested
if not os.path.exists("Makefile.%s" % isuffix):
sys.exit("lib/gpu/Makefile.%s does not exist" % isuffix)
lines = open("Makefile.%s" % isuffix, 'r').readlines()
fp = open("Makefile.auto", 'w')
for line in lines:
words = line.split()
if len(words) != 3:
fp.write(line)
continue
if hflag and words[0] == "CUDA_HOME" and words[1] == '=':
line = line.replace(words[2], hdir)
if words[0] == "CUDA_ARCH" and words[1] == '=':
line = line.replace(words[2], "-arch=%s" % arch)
if words[0] == "CUDA_PRECISION" and words[1] == '=':
line = line.replace(words[2], precstr)
if eflag and words[0] == "EXTRAMAKE" and words[1] == '=':
line = line.replace(words[2], "Makefile.lammps.%s" % lmpsuffix)
fp.write(line)
fp.close()
# perform make
# make operations copies EXTRAMAKE file to Makefile.lammps
if makeflag:
print("Building libgpu.a ...")
if os.path.exists("libgpu.a"):
os.remove("libgpu.a")
n_cpus = get_cpus()
cmd = "make -f Makefile.auto clean; make -f Makefile.auto -j%d" % n_cpus
try:
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
print(txt.decode('UTF-8'))
except subprocess.CalledProcessError as e:
print("Make failed with:\n %s" % e.output.decode('UTF-8'))
sys.exit(1)
if not os.path.exists("libgpu.a"):
sys.exit("Build of lib/gpu/libgpu.a was NOT successful")
if not os.path.exists("Makefile.lammps"):
sys.exit("lib/gpu/Makefile.lammps was NOT created")
# copy new Makefile.auto to Makefile.osuffix
if outflag:
print("Creating new Makefile.%s" % osuffix)
shutil.copyfile("Makefile.auto", "Makefile.%s" % osuffix)
|
