3 # This file is part of the GROMACS molecular simulation package.
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6 # Copyright (c) 2019,2020, by the GROMACS development team, led by
7 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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35 # the research papers on the package. Check out http://www.gromacs.org.
37 # This script is used by the GROMACS developers to build most of the
38 # files from which the nbnxn kernels are compiled. It is not called at
39 # CMake time, and users should never need to use it. It currently
40 # works for nbnxn kernel structure types 2xMM and 4xM. The generated
41 # files are versions of the *.pre files in this directory, customized
42 # for the kernel structure type and/or the detailed kernel type. These
45 # A single header file that declares all the kernel functions for
46 # this nbnxn kernel structure type and a function pointer table.
48 # Many C kernel files, each defining a single kernel function. These
49 # functions can take a noticeable time to compile, and should tend
50 # to be in seperate files to take advantage of make-time
53 # This script should be run from the directory in which it is
54 # located. The generated files are located in ../kernels_simd_<type>.
55 # There are three other files in those locations that are not generated.
58 # setup logic peculiar to the kernel structure type but common to
59 # all the kernels within that type, and
61 # the logic for the outer and inner loops of the kernels, as
62 # customized by numerous preprocessor defines to suit the hardware
65 # Note that while functions for both nbnxn kernel structures are
66 # compiled and built into an mdrun executable, because that executable
67 # is not portable, only the functions for the useful nbnxn kernel
68 # structure for the hardware selected at CMake time contain real
69 # kernel logic. A run-time error occurs if an inappropriate kernel
70 # dispatcher function is called (but that is normally impossible).
75 os.chdir(os.path.dirname(os.path.abspath(__file__)))
76 import collections # Requires Python 2.7
77 sys.path.append('../../../../admin')
78 from copyright import create_copyright_header
80 FileHeader = create_copyright_header('2012,2013,2014,2015,2019')
82 * Note: this file was generated by the Verlet kernel generator for
88 def read_kernel_template(filename):
89 with open(filename, "r") as TemplateFile:
90 TemplateText = TemplateFile.read()
91 copyright_re = r'/\*\n \* This file is part of the GROMACS molecular simulation package\.\n( \*.*\n)* \*/\n'
92 match = re.match(copyright_re, TemplateText)
94 TemplateText = TemplateText[match.end():]
97 # The dict order must match the order of an enumeration in
98 # kernel_simd_template.c.pre
99 ElectrostaticsDict = collections.OrderedDict()
100 ElectrostaticsDict['ElecRF'] = { 'define' : '#define CALC_COUL_RF' }
101 ElectrostaticsDict['ElecQSTab'] = { 'define' : '#define CALC_COUL_TAB' }
102 ElectrostaticsDict['ElecQSTabTwinCut'] = { 'define' : '#define CALC_COUL_TAB\n#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */' }
103 ElectrostaticsDict['ElecEw'] = { 'define' : '#define CALC_COUL_EWALD' }
104 ElectrostaticsDict['ElecEwTwinCut'] = { 'define' : '#define CALC_COUL_EWALD\n#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */' }
106 # The dict order must match the order of a C enumeration.
107 VdwTreatmentDict = collections.OrderedDict()
108 VdwTreatmentDict['VdwLJCombGeom'] = { 'define' : '#define LJ_CUT\n#define LJ_COMB_GEOM' }
109 VdwTreatmentDict['VdwLJCombLB'] = { 'define' : '#define LJ_CUT\n#define LJ_COMB_LB' }
110 VdwTreatmentDict['VdwLJ'] = { 'define' : '#define LJ_CUT\n/* Use full LJ combination matrix */' }
111 VdwTreatmentDict['VdwLJFSw'] = { 'define' : '#define LJ_FORCE_SWITCH\n/* Use full LJ combination matrix */' }
112 VdwTreatmentDict['VdwLJPSw'] = { 'define' : '#define LJ_POT_SWITCH\n/* Use full LJ combination matrix */' }
113 VdwTreatmentDict['VdwLJEwCombGeom'] = { 'define' : '#define LJ_CUT\n#define LJ_EWALD_GEOM\n/* Use full LJ combination matrix + geometric rule for the grid correction */' }
115 # This is OK as an unordered dict
116 EnergiesComputationDict = {
118 'function type' : 'nbk_func_noener',
119 'define' : '/* Will not calculate energies */',
122 'function type' : 'nbk_func_ener',
123 'define' : '#define CALC_ENERGIES',
126 'function type' : 'nbk_func_ener',
127 'define' : '#define CALC_ENERGIES\n#define ENERGY_GROUPS',
131 # This is OK as an unordered dict
132 VerletKernelTypeDict = {
134 'Define' : 'GMX_NBNXN_SIMD_2XNN',
135 'WidthSetup' : '/* Include the full-width SIMD macros */\n',
136 'WidthCheck' : ('#if !(GMX_SIMD_REAL_WIDTH == 8 || GMX_SIMD_REAL_WIDTH == 16)\n' \
137 '#error "unsupported SIMD width"\n' \
142 'Define' : 'GMX_NBNXN_SIMD_4XN',
144 'WidthCheck' : ('#if !(GMX_SIMD_REAL_WIDTH == 2 || GMX_SIMD_REAL_WIDTH == 4 || GMX_SIMD_REAL_WIDTH == 8)\n' \
145 '#error "unsupported SIMD width"\n' \
151 KernelsHeaderTemplate = read_kernel_template("kernel_simd_template.h.pre")
153 # For each Verlet kernel type, write two kinds of files:
154 # a header file defining the functions for all the kernels and
155 # the kernel function lookup table
156 # for each kernel, a file defining the single C function for that kernel
157 for type in VerletKernelTypeDict:
158 DirName = "../kernels_simd_{0}".format(type)
159 KernelNamePrefix = 'nbnxm_kernel'
160 KernelFileNamePrefix = 'kernel'
161 KernelsName = "{0}_simd_{1}".format(KernelNamePrefix,type)
162 KernelsFileName = "{0}_simd_{1}".format(KernelFileNamePrefix,type)
163 KernelsHeaderFileName = "kernels.h"
164 KernelsHeaderPathName = "{1}".format(type,KernelsHeaderFileName)
165 KernelFunctionLookupTable = {}
166 KernelDeclarations = ''
167 KernelTemplate = read_kernel_template("{0}_kernel.cpp.pre".format(KernelsFileName))
169 # Loop over all kernels
170 for ener in EnergiesComputationDict:
171 KernelFunctionLookupTable[ener] = '{\n'
172 for elec in ElectrostaticsDict:
173 KernelFunctionLookupTable[ener] += ' {\n'
174 for ljtreat in VdwTreatmentDict:
175 KernelName = ('{0}_{1}_{2}_{3}_{4}'
176 .format(KernelNamePrefix,elec,ljtreat,ener,type))
177 KernelFileName = ('{0}_{1}_{2}_{3}'
178 .format(KernelFileNamePrefix,elec,ljtreat,ener,type))
180 # Declare the kernel function
181 KernelDeclarations += ('{1:21} {0};\n'
183 EnergiesComputationDict[ener]['function type']))
185 # Write the file with the kernel definition
186 with open('{0}/{1}.cpp'.format(DirName,KernelFileName), 'w') as kernelfp:
187 kernelfp.write(FileHeader.format(type))
188 kernelfp.write(KernelTemplate
189 .format(VerletKernelTypeDict[type]['Define'],
190 ElectrostaticsDict[elec]['define'],
191 VdwTreatmentDict[ljtreat]['define'],
192 EnergiesComputationDict[ener]['define'],
193 KernelsHeaderPathName,
195 " " * (len(KernelName) + 1),
196 VerletKernelTypeDict[type]['UnrollSize'],
200 # Enter the kernel function in the lookup table
201 KernelFunctionLookupTable[ener] += ' {0},\n'.format(KernelName)
203 KernelFunctionLookupTable[ener] += ' },\n'
204 KernelFunctionLookupTable[ener] += '};\n'
205 KernelDeclarations += '\n'
207 # Write the header file that declares all the kernel
208 # functions for this type
209 with open('{0}/{1}'.format(DirName,KernelsHeaderFileName),'w') as fp:
210 fp.write(FileHeader.format(type))
211 fp.write(KernelsHeaderTemplate
212 .format(KernelDeclarations,
214 KernelFunctionLookupTable['F'],
215 KernelFunctionLookupTable['VF'],
216 KernelFunctionLookupTable['VgrpF'])