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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).
77 import collections # Requires Python 2.7
78 sys.path.append('../../../../../admin')
79 from copyright import create_copyright_header
81 FileHeader = create_copyright_header('2012,2013')
83 * Note: this file was generated by the Verlet kernel generator for
89 # The dict order must match the order of an enumeration in
90 # nbnxn_kernel_simd_template.c.pre
91 ElectrostaticsDict = collections.OrderedDict()
92 ElectrostaticsDict['rf'] = { 'define' : '#define CALC_COUL_RF' }
93 ElectrostaticsDict['tab'] = { 'define' : '#define CALC_COUL_TAB' }
94 ElectrostaticsDict['tab_twin'] = { 'define' : '#define CALC_COUL_TAB\n#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */' }
95 ElectrostaticsDict['ewald'] = { 'define' : '#define CALC_COUL_EWALD' }
96 ElectrostaticsDict['ewald_twin'] = { 'define' : '#define CALC_COUL_EWALD\n#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */' }
98 # The dict order must match the order of a C enumeration.
99 LJCombinationRuleDict = collections.OrderedDict()
100 LJCombinationRuleDict['geom'] = { 'define' : '#define LJ_COMB_GEOM' }
101 LJCombinationRuleDict['lb'] = { 'define' : '#define LJ_COMB_LB' }
102 LJCombinationRuleDict['none'] = { 'define' : '/* Use no LJ combination rule */' }
104 # This is OK as an unordered dict
105 EnergiesComputationDict = {
107 'function type' : 'nbk_func_ener',
108 'define' : '#define CALC_ENERGIES',
111 'function type' : 'nbk_func_ener',
112 'define' : '#define CALC_ENERGIES\n#define ENERGY_GROUPS',
115 'function type' : 'nbk_func_noener',
116 'define' : '/* Will not calculate energies */',
120 # This is OK as an unordered dict
121 VerletKernelTypeDict = {
123 'Define' : 'GMX_NBNXN_SIMD_2XNN',
124 'WidthSetup' : '/* Include the full-width SIMD macros */\n',
125 'WidthCheck' : ('#if !(GMX_SIMD_WIDTH_HERE == 8 || GMX_SIMD_WIDTH_HERE == 16)\n' \
126 '#error "unsupported SIMD width"\n' \
131 'Define' : 'GMX_NBNXN_SIMD_4XN',
132 'WidthSetup' : ('#ifdef GMX_NBNXN_HALF_WIDTH_SIMD\n' \
133 '#define GMX_USE_HALF_WIDTH_SIMD_HERE\n' \
135 'WidthCheck' : ('#if !(GMX_SIMD_WIDTH_HERE == 2 || GMX_SIMD_WIDTH_HERE == 4 || GMX_SIMD_WIDTH_HERE == 8)\n' \
136 '#error "unsupported SIMD width"\n' \
142 with open ("nbnxn_kernel_simd_template.c.pre", "r") as KernelDispatcherTemplateFile:
143 KernelDispatcherTemplate = KernelDispatcherTemplateFile.read()
145 with open ("nbnxn_kernel_simd_template.h.pre", "r") as KernelsHeaderTemplateFile:
146 KernelsHeaderTemplate = KernelsHeaderTemplateFile.read()
148 # For each Verlet kernel type, write three kinds of files:
149 # a header file defining the functions for all the kernels,
150 # a code file containing the kernel function lookup table and
151 # the kernel dispatcher function
152 # for each kernel, a file defining the single C function for that kernel
153 for type in VerletKernelTypeDict:
154 DirName = "../simd_{0}".format(type)
155 KernelNamePrefix = 'nbnxn_kernel_simd_{0}'.format(type)
156 KernelsHeaderFileName = "{0}.h".format(KernelNamePrefix)
157 KernelFunctionLookupTable = {}
158 KernelDeclarations = ''
159 with open ("{1}_kernel.c.pre".format(DirName,KernelNamePrefix), "r") as KernelTemplateFile:
160 KernelTemplate = KernelTemplateFile.read()
162 # Loop over all kernels
163 for ener in EnergiesComputationDict:
164 KernelFunctionLookupTable[ener] = '{\n'
165 for elec in ElectrostaticsDict:
166 KernelFunctionLookupTable[ener] += ' {\n'
167 for ljcomb in LJCombinationRuleDict:
168 KernelName = ('{0}_{1}_comb_{2}_{3}'
169 .format(KernelNamePrefix,elec,ljcomb,ener))
171 # Declare the kernel function
172 KernelDeclarations += ('{1:21} {0};\n'
174 EnergiesComputationDict[ener]['function type']))
176 # Write the file with the kernel definition
177 with open('{0}/{1}.c'.format(DirName,KernelName), 'w') as kernelfp:
178 kernelfp.write(FileHeader.format(type))
179 kernelfp.write(KernelTemplate
180 .format(VerletKernelTypeDict[type]['Define'],
181 ElectrostaticsDict[elec]['define'],
182 LJCombinationRuleDict[ljcomb]['define'],
183 EnergiesComputationDict[ener]['define'],
184 KernelsHeaderFileName,
186 " " * (len(KernelName) + 1),
187 VerletKernelTypeDict[type]['UnrollSize'],
191 # Enter the kernel function in the lookup table
192 KernelFunctionLookupTable[ener] += ' {0},\n'.format(KernelName)
194 KernelFunctionLookupTable[ener] += ' },\n'
195 KernelFunctionLookupTable[ener] += '};\n'
196 KernelDeclarations += '\n'
198 # Write the header file that declares all the kernel
199 # functions for this type
200 with open('{0}/{1}'.format(DirName,KernelsHeaderFileName),'w') as fp:
201 fp.write(FileHeader.format(type))
202 fp.write(KernelsHeaderTemplate
203 .format(KernelNamePrefix,
204 " " * (len(KernelNamePrefix) + 1),
207 # Write the file defining the kernel dispatcher
208 # function for this type
209 with open('{0}/{1}'.format(DirName,"{0}.c".format(KernelNamePrefix)),'w') as fp:
210 fp.write(FileHeader.format(type))
211 fp.write(KernelDispatcherTemplate
212 .format(VerletKernelTypeDict[type]['Define'],
213 VerletKernelTypeDict[type]['WidthSetup'],
214 VerletKernelTypeDict[type]['WidthCheck'],
215 VerletKernelTypeDict[type]['UnrollSize'],
216 KernelsHeaderFileName,
218 ' ' * (len(KernelNamePrefix)+1),
219 KernelFunctionLookupTable['ener'],
220 KernelFunctionLookupTable['energrp'],
221 KernelFunctionLookupTable['noener'],