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36 * \brief Defines functions that support JIT compilation (e.g. for OpenCL)
38 * \author Dimitrios Karkoulis <dimitris.karkoulis@gmail.com>
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \ingroup module_nbnxm
50 #include "gromacs/gpu_utils/gpu_utils.h"
51 #include "gromacs/gpu_utils/ocl_compiler.h"
52 #include "gromacs/mdtypes/interaction_const.h"
53 #include "gromacs/mdtypes/md_enums.h"
54 #include "gromacs/nbnxm/gpu_jit_support.h"
55 #include "gromacs/nbnxm/nbnxm_gpu.h"
56 #include "gromacs/pbcutil/ishift.h"
57 #include "gromacs/utility/cstringutil.h"
58 #include "gromacs/utility/exceptions.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/stringutil.h"
62 #include "nbnxm_ocl_types.h"
64 /*! \brief Stringifies the input argument
66 #define STRINGIFY_PARAM(c) #c
68 /*! \brief Stringifies the result of expansion of a macro argument
70 #define STRINGIFY_MACRO(c) STRINGIFY_PARAM(c)
72 /*! \brief Array of the defines needed to generate a specific eel flavour
74 * The twin-cutoff entries are not normally used, because those setups are
75 * not available to the user. FastGen takes care of generating both
76 * single- and twin-cutoff versions because PME tuning might need both.
78 static const char * kernel_electrostatic_family_definitions[] =
80 " -DEL_CUTOFF -DEELNAME=_ElecCut",
81 " -DEL_RF -DEELNAME=_ElecRF",
82 " -DEL_EWALD_TAB -DEELNAME=_ElecEwQSTab",
83 " -DEL_EWALD_TAB -DVDW_CUTOFF_CHECK -DEELNAME=_ElecEwQSTabTwinCut",
84 " -DEL_EWALD_ANA -DEELNAME=_ElecEw",
85 " -DEL_EWALD_ANA -DVDW_CUTOFF_CHECK -DEELNAME=_ElecEwTwinCut"
88 /*! \brief Array of the defines needed to generate a specific vdw flavour
90 static const char * kernel_VdW_family_definitions[] =
93 " -DLJ_COMB_GEOM -DVDWNAME=_VdwLJCombGeom",
94 " -DLJ_COMB_LB -DVDWNAME=_VdwLJCombLB",
95 " -DLJ_FORCE_SWITCH -DVDWNAME=_VdwLJFsw",
96 " -DLJ_POT_SWITCH -DVDWNAME=_VdwLJPsw",
97 " -DLJ_EWALD_COMB_GEOM -DVDWNAME=_VdwLJEwCombGeom",
98 " -DLJ_EWALD_COMB_LB -DVDWNAME=_VdwLJEwCombLB"
101 /*! \brief Returns a string with the compiler defines required to avoid all flavour generation
103 * For example if flavour eelOclRF with evdwOclFSWITCH, the output will be such that the corresponding
104 * kernel flavour is generated:
105 * -DGMX_OCL_FASTGEN (will replace flavour generator nbnxn_ocl_kernels.clh with nbnxn_ocl_kernels_fastgen.clh)
106 * -DEL_RF (The eelOclRF flavour)
107 * -DEELNAME=_ElecRF (The first part of the generated kernel name )
108 * -DLJ_EWALD_COMB_GEOM (The evdwOclFSWITCH flavour)
109 * -DVDWNAME=_VdwLJEwCombGeom (The second part of the generated kernel name )
111 * prune/energy are still generated as originally. It is only the flavour-level that has changed, so that
112 * only the required flavour for the simulation is compiled.
114 * If eeltype is single-range Ewald, then we need to add the
115 * twin-cutoff flavour kernels to the JIT, because PME tuning might
116 * need it. This path sets -DGMX_OCL_FASTGEN_ADD_TWINCUT, which
117 * triggers the use of nbnxn_ocl_kernels_fastgen_add_twincut.clh. This
118 * hard-codes the generation of extra kernels that have the same base
119 * flavour, and add the required -DVDW_CUTOFF_CHECK and "TwinCut" to
122 * If FastGen is not active, then nothing needs to be returned. The
123 * JIT defaults to compiling all kernel flavours.
125 * \param[in] bFastGen Whether FastGen should be used
126 * \param[in] eeltype Electrostatics kernel flavour for FastGen
127 * \param[in] vdwtype VDW kernel flavour for FastGen
128 * \return String with the defines if FastGen is active
130 * \throws std::bad_alloc if out of memory
133 makeDefinesForKernelTypes(bool bFastGen,
137 std::string defines_for_kernel_types;
141 bool bIsEwaldSingleCutoff = (eeltype == eelOclEWALD_TAB ||
142 eeltype == eelOclEWALD_ANA);
144 if (bIsEwaldSingleCutoff)
146 defines_for_kernel_types += "-DGMX_OCL_FASTGEN_ADD_TWINCUT";
150 /* This triggers the use of
151 nbnxn_ocl_kernels_fastgen.clh. */
152 defines_for_kernel_types += "-DGMX_OCL_FASTGEN";
154 defines_for_kernel_types += kernel_electrostatic_family_definitions[eeltype];
155 defines_for_kernel_types += kernel_VdW_family_definitions[vdwtype];
158 return defines_for_kernel_types;
161 /*! \brief Compiles nbnxn kernels for OpenCL GPU given by \p mygpu
163 * With OpenCL, a call to this function must not precede nbnxn_gpu_init() (which also calls it).
165 * Doing bFastGen means only the requested kernels are compiled,
166 * significantly reducing the total compilation time. If false, all
167 * OpenCL kernels are compiled.
169 * A fatal error results if compilation fails.
171 * \param[inout] nb Manages OpenCL non-bonded calculations; compiled kernels returned in dev_info members
176 nbnxn_gpu_compile_kernels(gmx_nbnxn_ocl_t *nb)
178 gmx_bool bFastGen = TRUE;
179 cl_program program = nullptr;
181 if (getenv("GMX_OCL_NOFASTGEN") != nullptr)
186 /* Need to catch std::bad_alloc here and during compilation string
190 std::string extraDefines = makeDefinesForKernelTypes(bFastGen,
191 nb->nbparam->eeltype,
192 nb->nbparam->vdwtype);
194 /* Here we pass macros and static const int variables defined
195 * in include files outside the opencl as macros, to avoid
196 * including those files in the JIT compilation that happens
197 * at runtime. This is particularly a problem for headers that
198 * depend on config.h, such as pairlist.h. */
199 extraDefines += gmx::formatString(
200 " -DNBNXN_GPU_CLUSTER_SIZE=%d "
202 c_nbnxnGpuClusterSize, /* Defined in nbnxn_pairlist.h */
203 (nb->bPrefetchLjParam) ? "-DIATYPE_SHMEM" : ""
207 /* TODO when we have a proper MPI-aware logging module,
208 the log output here should be written there */
209 program = gmx::ocl::compileProgram(stderr,
210 "gromacs/nbnxm/opencl",
211 "nbnxm_ocl_kernels.cl",
213 nb->dev_rundata->context,
214 nb->dev_info->ocl_gpu_id.ocl_device_id,
215 nb->dev_info->vendor_e);
217 catch (gmx::GromacsException &e)
219 e.prependContext(gmx::formatString("Failed to compile NBNXN kernels for GPU #%s\n",
220 nb->dev_info->device_name));
224 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
226 nb->dev_rundata->program = program;