3 # This file is part of the GROMACS molecular simulation package.
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6 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
7 # and including many others, as listed in the AUTHORS file in the
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34 # the research papers on the package. Check out http://www.gromacs.org.
36 # This script is used by the GROMACS developers to build most of the
37 # files from which the nbnxn kernels are compiled. It is not called at
38 # CMake time, and users should never need to use it. It currently
39 # works for nbnxn kernel structure types 2xnn and 4xn. The generated
40 # files are versions of the *.pre files in this directory, customized
41 # for the kernel structure type and/or the detailed kernel type. These
44 # A single header file that declares all the kernel functions for
45 # this nbnxn kernel structure type, including the function that does
46 # the dispatch via the function pointer table.
48 # A single C kernel dispatcher file that defines the function that
49 # decides at run time which kernel to call.
51 # Many C kernel files, each defining a single kernel function. These
52 # functions can take a noticeable time to compile, and should tend
53 # to be in seperate files to take advantage of make-time
56 # This script should be run from the directory in which it is
57 # located. The generated files are located in ../simd_<type>. There
58 # are three other files in those locations that are not generated. These
61 # setup logic peculiar to the kernel structure type but common to
62 # all the kernels within that type, and
64 # the logic for the outer and inner loops of the kernels, as
65 # customized by numerous preprocessor defines to suit the hardware
68 # Note that while functions for both nbnxn kernel structures are
69 # compiled and built into an mdrun executable, because that executable
70 # is not portable, only the functions for the useful nbnxn kernel
71 # structure for the hardware selected at CMake time contain real
72 # kernel logic. A run-time error occurs if an inappropriate kernel
73 # dispatcher function is called (but that is normally impossible).
78 import collections # Requires Python 2.7
79 sys.path.append('../../../../../admin')
80 from copyright import create_copyright_header
82 FileHeader = create_copyright_header('2012,2013')
84 * Note: this file was generated by the Verlet kernel generator for
90 def read_kernel_template(filename):
91 with open(filename, "r") as TemplateFile:
92 TemplateText = TemplateFile.read()
93 copyright_re = r'/\*\n \* This file is part of the GROMACS molecular simulation package\.\n( \*.*\n)* \*/\n'
94 match = re.match(copyright_re, TemplateText)
96 TemplateText = TemplateText[match.end():]
99 # The dict order must match the order of an enumeration in
100 # nbnxn_kernel_simd_template.c.pre
101 ElectrostaticsDict = collections.OrderedDict()
102 ElectrostaticsDict['rf'] = { 'define' : '#define CALC_COUL_RF' }
103 ElectrostaticsDict['tab'] = { 'define' : '#define CALC_COUL_TAB' }
104 ElectrostaticsDict['tab_twin'] = { 'define' : '#define CALC_COUL_TAB\n#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */' }
105 ElectrostaticsDict['ewald'] = { 'define' : '#define CALC_COUL_EWALD' }
106 ElectrostaticsDict['ewald_twin'] = { 'define' : '#define CALC_COUL_EWALD\n#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */' }
108 # The dict order must match the order of a C enumeration.
109 LJCombinationRuleDict = collections.OrderedDict()
110 LJCombinationRuleDict['geom'] = { 'define' : '#define LJ_COMB_GEOM' }
111 LJCombinationRuleDict['lb'] = { 'define' : '#define LJ_COMB_LB' }
112 LJCombinationRuleDict['none'] = { 'define' : '/* Use no LJ combination rule */' }
114 # This is OK as an unordered dict
115 EnergiesComputationDict = {
117 'function type' : 'nbk_func_ener',
118 'define' : '#define CALC_ENERGIES',
121 'function type' : 'nbk_func_ener',
122 'define' : '#define CALC_ENERGIES\n#define ENERGY_GROUPS',
125 'function type' : 'nbk_func_noener',
126 'define' : '/* Will not calculate energies */',
130 # This is OK as an unordered dict
131 VerletKernelTypeDict = {
133 'Define' : 'GMX_NBNXN_SIMD_2XNN',
134 'WidthSetup' : '/* Include the full-width SIMD macros */\n',
135 'WidthCheck' : ('#if !(GMX_SIMD_REAL_WIDTH == 8 || GMX_SIMD_REAL_WIDTH == 16)\n' \
136 '#error "unsupported SIMD width"\n' \
141 'Define' : 'GMX_NBNXN_SIMD_4XN',
142 'WidthSetup' : ('#ifdef GMX_NBNXN_HALF_WIDTH_SIMD\n' \
143 '#define GMX_USE_HALF_WIDTH_SIMD_HERE\n' \
145 'WidthCheck' : ('#if !(GMX_SIMD_REAL_WIDTH == 2 || GMX_SIMD_REAL_WIDTH == 4 || GMX_SIMD_REAL_WIDTH == 8)\n' \
146 '#error "unsupported SIMD width"\n' \
152 KernelDispatcherTemplate = read_kernel_template("nbnxn_kernel_simd_template.c.pre")
153 KernelsHeaderTemplate = read_kernel_template("nbnxn_kernel_simd_template.h.pre")
155 # For each Verlet kernel type, write three kinds of files:
156 # a header file defining the functions for all the kernels,
157 # a code file containing the kernel function lookup table and
158 # the kernel dispatcher function
159 # for each kernel, a file defining the single C function for that kernel
160 for type in VerletKernelTypeDict:
161 DirName = "../simd_{0}".format(type)
162 KernelNamePrefix = 'nbnxn_kernel_simd_{0}'.format(type)
163 KernelsHeaderFileName = "{0}.h".format(KernelNamePrefix)
164 KernelFunctionLookupTable = {}
165 KernelDeclarations = ''
166 KernelTemplate = read_kernel_template("{0}_kernel.c.pre".format(KernelNamePrefix))
168 # Loop over all kernels
169 for ener in EnergiesComputationDict:
170 KernelFunctionLookupTable[ener] = '{\n'
171 for elec in ElectrostaticsDict:
172 KernelFunctionLookupTable[ener] += ' {\n'
173 for ljcomb in LJCombinationRuleDict:
174 KernelName = ('{0}_{1}_comb_{2}_{3}'
175 .format(KernelNamePrefix,elec,ljcomb,ener))
177 # Declare the kernel function
178 KernelDeclarations += ('{1:21} {0};\n'
180 EnergiesComputationDict[ener]['function type']))
182 # Write the file with the kernel definition
183 with open('{0}/{1}.c'.format(DirName,KernelName), 'w') as kernelfp:
184 kernelfp.write(FileHeader.format(type))
185 kernelfp.write(KernelTemplate
186 .format(VerletKernelTypeDict[type]['Define'],
187 ElectrostaticsDict[elec]['define'],
188 LJCombinationRuleDict[ljcomb]['define'],
189 EnergiesComputationDict[ener]['define'],
190 KernelsHeaderFileName,
192 " " * (len(KernelName) + 1),
193 VerletKernelTypeDict[type]['UnrollSize'],
197 # Enter the kernel function in the lookup table
198 KernelFunctionLookupTable[ener] += ' {0},\n'.format(KernelName)
200 KernelFunctionLookupTable[ener] += ' },\n'
201 KernelFunctionLookupTable[ener] += '};\n'
202 KernelDeclarations += '\n'
204 # Write the header file that declares all the kernel
205 # functions for this type
206 with open('{0}/{1}'.format(DirName,KernelsHeaderFileName),'w') as fp:
207 fp.write(FileHeader.format(type))
208 fp.write(KernelsHeaderTemplate
209 .format(KernelNamePrefix,
210 " " * (len(KernelNamePrefix) + 1),
213 # Write the file defining the kernel dispatcher
214 # function for this type
215 with open('{0}/{1}'.format(DirName,"{0}.c".format(KernelNamePrefix)),'w') as fp:
216 fp.write(FileHeader.format(type))
217 fp.write(KernelDispatcherTemplate
218 .format(VerletKernelTypeDict[type]['Define'],
219 VerletKernelTypeDict[type]['WidthSetup'],
220 VerletKernelTypeDict[type]['WidthCheck'],
221 VerletKernelTypeDict[type]['UnrollSize'],
222 KernelsHeaderFileName,
224 ' ' * (len(KernelNamePrefix)+1),
225 KernelFunctionLookupTable['ener'],
226 KernelFunctionLookupTable['energrp'],
227 KernelFunctionLookupTable['noener'],