src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_file_generator/make_verlet_simd_kernel_files.py

   1 #!/usr/bin/python
   2 #
   3 # This file is part of the GROMACS molecular simulation package.
   4 #
   5 # Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
   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
   8 # top-level source directory and at http://www.gromacs.org.
   9 #
  10 # GROMACS is free software; you can redistribute it and/or
  11 # modify it under the terms of the GNU Lesser General Public License
  12 # as published by the Free Software Foundation; either version 2.1
  13 # of the License, or (at your option) any later version.
  14 #
  15 # GROMACS is distributed in the hope that it will be useful,
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  17 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  18 # Lesser General Public License for more details.
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  20 # You should have received a copy of the GNU Lesser General Public
  21 # License along with GROMACS; if not, see
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  24 #
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  29 # derived work must not be called official GROMACS. Details are found
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  32 #
  33 # To help us fund GROMACS development, we humbly ask that you cite
  34 # the research papers on the package. Check out http://www.gromacs.org.
  35
  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
  42 # are:
  43 #
  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.
  47 #
  48 #   A single C kernel dispatcher file that defines the function that
  49 #   decides at run time which kernel to call.
  50 #
  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
  54 #   parallelism.
  55 #
  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
  59 # contain:
  60 #
  61 #   setup logic peculiar to the kernel structure type but common to
  62 #   all the kernels within that type, and
  63 #
  64 #   the logic for the outer and inner loops of the kernels, as
  65 #   customized by numerous preprocessor defines to suit the hardware
  66 #   and kernel type.
  67 #
  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).
  74
  75 import re
  76 import sys
  77 import os
  78 os.chdir(os.path.dirname(os.path.abspath(__file__)))
  79 import collections # Requires Python 2.7
  80 sys.path.append('../../../../../admin')
  81 from copyright import create_copyright_header
  82
  83 FileHeader = create_copyright_header('2012,2013,2014,2015')
  84 FileHeader += """/*
  85  * Note: this file was generated by the Verlet kernel generator for
  86  * kernel type {0}.
  87  */
  88
  89 """
  90
  91 def read_kernel_template(filename):
  92     with open(filename, "r") as TemplateFile:
  93         TemplateText = TemplateFile.read()
  94     copyright_re = r'/\*\n \* This file is part of the GROMACS molecular simulation package\.\n( \*.*\n)* \*/\n'
  95     match = re.match(copyright_re, TemplateText)
  96     if match:
  97         TemplateText = TemplateText[match.end():]
  98     return TemplateText
  99
 100 # The dict order must match the order of an enumeration in
 101 # nbnxn_kernel_simd_template.c.pre
 102 ElectrostaticsDict = collections.OrderedDict()
 103 ElectrostaticsDict['ElecRF'] = { 'define' : '#define CALC_COUL_RF' }
 104 ElectrostaticsDict['ElecQSTab'] = { 'define' : '#define CALC_COUL_TAB' }
 105 ElectrostaticsDict['ElecQSTabTwinCut'] = { 'define' : '#define CALC_COUL_TAB\n#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */' }
 106 ElectrostaticsDict['ElecEw'] = { 'define' : '#define CALC_COUL_EWALD' }
 107 ElectrostaticsDict['ElecEwTwinCut'] = { 'define' : '#define CALC_COUL_EWALD\n#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */' }
 108
 109 # The dict order must match the order of a C enumeration.
 110 VdwTreatmentDict = collections.OrderedDict()
 111 VdwTreatmentDict['VdwLJCombGeom'] = { 'define' : '#define LJ_CUT\n#define LJ_COMB_GEOM' }
 112 VdwTreatmentDict['VdwLJCombLB'] = { 'define' : '#define LJ_CUT\n#define LJ_COMB_LB' }
 113 VdwTreatmentDict['VdwLJ'] = { 'define' : '#define LJ_CUT\n/* Use full LJ combination matrix */' }
 114 VdwTreatmentDict['VdwLJFSw'] = { 'define' : '#define LJ_FORCE_SWITCH\n/* Use full LJ combination matrix */' }
 115 VdwTreatmentDict['VdwLJPSw'] = { 'define' : '#define LJ_POT_SWITCH\n/* Use full LJ combination matrix */' }
 116 VdwTreatmentDict['VdwLJEwCombGeom'] = { 'define' : '#define LJ_CUT\n#define LJ_EWALD_GEOM\n/* Use full LJ combination matrix + geometric rule for the grid correction */' }
 117
 118 # This is OK as an unordered dict
 119 EnergiesComputationDict = {
 120     'F'  : {
 121         'function type' : 'nbk_func_noener',
 122         'define' : '/* Will not calculate energies */',
 123     },
 124     'VF'    : {
 125         'function type' : 'nbk_func_ener',
 126         'define' : '#define CALC_ENERGIES',
 127     },
 128     'VgrpF' : {
 129         'function type' : 'nbk_func_ener',
 130         'define' : '#define CALC_ENERGIES\n#define ENERGY_GROUPS',
 131     },
 132 }
 133
 134 # This is OK as an unordered dict
 135 VerletKernelTypeDict = {
 136     '2xnn' : {
 137         'Define' : 'GMX_NBNXN_SIMD_2XNN',
 138         'WidthSetup' : '/* Include the full-width SIMD macros */\n',
 139         'WidthCheck' : ('#if !(GMX_SIMD_REAL_WIDTH == 8 || GMX_SIMD_REAL_WIDTH == 16)\n' \
 140                         '#error "unsupported SIMD width"\n' \
 141                         '#endif\n'),
 142         'UnrollSize' : 2,
 143     },
 144     '4xn' : {
 145         'Define' : 'GMX_NBNXN_SIMD_4XN',
 146         'WidthSetup' : (''),
 147         'WidthCheck' : ('#if !(GMX_SIMD_REAL_WIDTH == 2 || GMX_SIMD_REAL_WIDTH == 4 || GMX_SIMD_REAL_WIDTH == 8)\n' \
 148                         '#error "unsupported SIMD width"\n' \
 149                         '#endif\n'),
 150         'UnrollSize' : 1,
 151     },
 152 }
 153
 154 KernelDispatcherTemplate = read_kernel_template("nbnxn_kernel_simd_template.cpp.pre")
 155 KernelsHeaderTemplate = read_kernel_template("nbnxn_kernel_simd_template.h.pre")
 156
 157 # For each Verlet kernel type, write three kinds of files:
 158 #   a header file defining the functions for all the kernels,
 159 #   a code file containing the kernel function lookup table and
 160 #     the kernel dispatcher function
 161 #   for each kernel, a file defining the single C function for that kernel
 162 for type in VerletKernelTypeDict:
 163     DirName = "../simd_{0}".format(type)
 164     KernelNamePrefix = 'nbnxn_kernel'
 165     KernelsName = "{0}_simd_{1}".format(KernelNamePrefix,type)
 166     KernelsHeaderFileName = "{0}.h".format(KernelsName,type)
 167     KernelsHeaderPathName = "gromacs/mdlib/nbnxn_kernels/simd_{0}/{1}".format(type,KernelsHeaderFileName)
 168     KernelFunctionLookupTable = {}
 169     KernelDeclarations = ''
 170     KernelTemplate = read_kernel_template("{0}_kernel.cpp.pre".format(KernelsName))
 171
 172     # Loop over all kernels
 173     for ener in EnergiesComputationDict:
 174         KernelFunctionLookupTable[ener] = '{\n'
 175         for elec in ElectrostaticsDict:
 176             KernelFunctionLookupTable[ener] += '    {\n'
 177             for ljtreat in VdwTreatmentDict:
 178                 KernelName = ('{0}_{1}_{2}_{3}_{4}'
 179                               .format(KernelNamePrefix,elec,ljtreat,ener,type))
 180
 181                 # Declare the kernel function
 182                 KernelDeclarations += ('{1:21} {0};\n'
 183                                        .format(KernelName,
 184                                                EnergiesComputationDict[ener]['function type']))
 185
 186                 # Write the file with the kernel definition
 187                 with open('{0}/{1}.cpp'.format(DirName,KernelName), 'w') as kernelfp:
 188                     kernelfp.write(FileHeader.format(type))
 189                     kernelfp.write(KernelTemplate
 190                                    .format(VerletKernelTypeDict[type]['Define'],
 191                                            ElectrostaticsDict[elec]['define'],
 192                                            VdwTreatmentDict[ljtreat]['define'],
 193                                            EnergiesComputationDict[ener]['define'],
 194                                            KernelsHeaderPathName,
 195                                            KernelName,
 196                                            " " * (len(KernelName) + 1),
 197                                            VerletKernelTypeDict[type]['UnrollSize'],
 198                                        )
 199                                )
 200
 201                 # Enter the kernel function in the lookup table
 202                 KernelFunctionLookupTable[ener] += '        {0},\n'.format(KernelName)
 203
 204             KernelFunctionLookupTable[ener] += '    },\n'
 205         KernelFunctionLookupTable[ener] += '};\n'
 206         KernelDeclarations += '\n'
 207
 208     # Write the header file that declares all the kernel
 209     # functions for this type
 210     with open('{0}/{1}'.format(DirName,KernelsHeaderFileName),'w') as fp:
 211         fp.write(FileHeader.format(type))
 212         fp.write(KernelsHeaderTemplate
 213                  .format(KernelsName,
 214                          " " * (len(KernelsName) + 1),
 215                          KernelDeclarations))
 216
 217     # Write the file defining the kernel dispatcher
 218     # function for this type
 219     with open('{0}/{1}'.format(DirName,"{0}.cpp".format(KernelsName,type)),'w') as fp:
 220         fp.write(FileHeader.format(type))
 221         fp.write(KernelDispatcherTemplate
 222                  .format(VerletKernelTypeDict[type]['Define'],
 223                          VerletKernelTypeDict[type]['WidthSetup'],
 224                          VerletKernelTypeDict[type]['WidthCheck'],
 225                          VerletKernelTypeDict[type]['UnrollSize'],
 226                          KernelsHeaderFileName,
 227                          KernelsName,
 228                          ' ' * (len(KernelsName)+1),
 229                          KernelFunctionLookupTable['F'],
 230                          KernelFunctionLookupTable['VF'],
 231                          KernelFunctionLookupTable['VgrpF'],
 232                      )
 233              )
 234
 235 sys.exit()