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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_mdlib
50 #include "gromacs/gpu_utils/gpu_utils.h"
51 #include "gromacs/gpu_utils/ocl_compiler.h"
52 #include "gromacs/mdlib/nbnxn_consts.h"
53 #include "gromacs/mdlib/nbnxn_gpu.h"
54 #include "gromacs/mdlib/nbnxn_gpu_jit_support.h"
55 #include "gromacs/mdtypes/interaction_const.h"
56 #include "gromacs/mdtypes/md_enums.h"
57 #include "gromacs/pbcutil/ishift.h"
58 #include "gromacs/utility/cstringutil.h"
59 #include "gromacs/utility/exceptions.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/stringutil.h"
63 #include "nbnxn_ocl_types.h"
65 /*! \brief Stringifies the input argument
67 #define STRINGIFY_PARAM(c) #c
69 /*! \brief Stringifies the result of expansion of a macro argument
71 #define STRINGIFY_MACRO(c) STRINGIFY_PARAM(c)
73 /*! \brief Array of the defines needed to generate a specific eel flavour
75 * The twin-cutoff entries are not normally used, because those setups are
76 * not available to the user. FastGen takes care of generating both
77 * single- and twin-cutoff versions because PME tuning might need both.
79 static const char * kernel_electrostatic_family_definitions[] =
81 " -DEL_CUTOFF -DEELNAME=_ElecCut",
82 " -DEL_RF -DEELNAME=_ElecRF",
83 " -DEL_EWALD_TAB -DEELNAME=_ElecEwQSTab",
84 " -DEL_EWALD_TAB -DVDW_CUTOFF_CHECK -DEELNAME=_ElecEwQSTabTwinCut",
85 " -DEL_EWALD_ANA -DEELNAME=_ElecEw",
86 " -DEL_EWALD_ANA -DVDW_CUTOFF_CHECK -DEELNAME=_ElecEwTwinCut"
89 /*! \brief Array of the defines needed to generate a specific vdw flavour
91 static const char * kernel_VdW_family_definitions[] =
94 " -DLJ_COMB_GEOM -DVDWNAME=_VdwLJCombGeom",
95 " -DLJ_COMB_LB -DVDWNAME=_VdwLJCombLB",
96 " -DLJ_FORCE_SWITCH -DVDWNAME=_VdwLJFsw",
97 " -DLJ_POT_SWITCH -DVDWNAME=_VdwLJPsw",
98 " -DLJ_EWALD_COMB_GEOM -DVDWNAME=_VdwLJEwCombGeom",
99 " -DLJ_EWALD_COMB_LB -DVDWNAME=_VdwLJEwCombLB"
102 /*! \brief Returns a string with the compiler defines required to avoid all flavour generation
104 * For example if flavour eelOclRF with evdwOclFSWITCH, the output will be such that the corresponding
105 * kernel flavour is generated:
106 * -DGMX_OCL_FASTGEN (will replace flavour generator nbnxn_ocl_kernels.clh with nbnxn_ocl_kernels_fastgen.clh)
107 * -DEL_RF (The eelOclRF flavour)
108 * -DEELNAME=_ElecRF (The first part of the generated kernel name )
109 * -DLJ_EWALD_COMB_GEOM (The evdwOclFSWITCH flavour)
110 * -DVDWNAME=_VdwLJEwCombGeom (The second part of the generated kernel name )
112 * prune/energy are still generated as originally. It is only the the flavour-level that has changed, so that
113 * only the required flavour for the simulation is compiled.
115 * If eeltype is single-range Ewald, then we need to add the
116 * twin-cutoff flavour kernels to the JIT, because PME tuning might
117 * need it. This path sets -DGMX_OCL_FASTGEN_ADD_TWINCUT, which
118 * triggers the use of nbnxn_ocl_kernels_fastgen_add_twincut.clh. This
119 * hard-codes the generation of extra kernels that have the same base
120 * flavour, and add the required -DVDW_CUTOFF_CHECK and "TwinCut" to
123 * If FastGen is not active, then nothing needs to be returned. The
124 * JIT defaults to compiling all kernel flavours.
126 * \param[in] bFastGen Whether FastGen should be used
127 * \param[in] eeltype Electrostatics kernel flavour for FastGen
128 * \param[in] vdwtype VDW kernel flavour for FastGen
129 * \return String with the defines if FastGen is active
131 * \throws std::bad_alloc if out of memory
134 makeDefinesForKernelTypes(bool bFastGen,
138 std::string defines_for_kernel_types;
142 bool bIsEwaldSingleCutoff = (eeltype == eelOclEWALD_TAB ||
143 eeltype == eelOclEWALD_ANA);
145 if (bIsEwaldSingleCutoff)
147 defines_for_kernel_types += "-DGMX_OCL_FASTGEN_ADD_TWINCUT";
151 /* This triggers the use of
152 nbnxn_ocl_kernels_fastgen.clh. */
153 defines_for_kernel_types += "-DGMX_OCL_FASTGEN";
155 defines_for_kernel_types += kernel_electrostatic_family_definitions[eeltype];
156 defines_for_kernel_types += kernel_VdW_family_definitions[vdwtype];
159 return defines_for_kernel_types;
162 /*! \brief Compiles nbnxn kernels for OpenCL GPU given by \p mygpu
164 * With OpenCL, a call to this function must not precede nbnxn_gpu_init() (which also calls it).
166 * Doing bFastGen means only the requested kernels are compiled,
167 * significantly reducing the total compilation time. If false, all
168 * OpenCL kernels are compiled.
170 * A fatal error results if compilation fails.
172 * \param[inout] nb Manages OpenCL non-bonded calculations; compiled kernels returned in dev_info members
177 nbnxn_gpu_compile_kernels(gmx_nbnxn_ocl_t *nb)
179 gmx_bool bFastGen = TRUE;
180 cl_program program = nullptr;
182 if (getenv("GMX_OCL_NOFASTGEN") != nullptr)
187 /* Need to catch std::bad_alloc here and during compilation string
191 std::string extraDefines = makeDefinesForKernelTypes(bFastGen,
192 nb->nbparam->eeltype,
193 nb->nbparam->vdwtype);
195 /* Here we pass macros and static const int variables defined in include
196 * files outside the nbnxn_ocl as macros, to avoid including those files
197 * in the JIT compilation that happens at runtime.
200 extraDefines += gmx::formatString(
202 "-DNBNXN_GPU_NCLUSTER_PER_SUPERCLUSTER=%d -DNBNXN_GPU_CLUSTER_SIZE=%d -DNBNXN_GPU_JGROUP_SIZE=%d "
203 "-DGMX_NBNXN_PRUNE_KERNEL_J4_CONCURRENCY=%d "
204 "-DNBNXN_MIN_RSQ=%s %s",
205 CENTRAL, /* Defined in ishift.h */
206 c_nbnxnGpuNumClusterPerSupercluster, /* Defined in nbnxn_pairlist.h */
207 c_nbnxnGpuClusterSize, /* Defined in nbnxn_pairlist.h */
208 c_nbnxnGpuJgroupSize, /* Defined in nbnxn_pairlist.h */
209 getOclPruneKernelJ4Concurrency(nb->dev_info->vendor_e), /* In nbnxn_ocl_types.h */
210 STRINGIFY_MACRO(NBNXN_MIN_RSQ) /* Defined in nbnxn_consts.h */
211 /* NBNXN_MIN_RSQ passed as string to avoid
212 floating point representation problems with sprintf */
213 , (nb->bPrefetchLjParam) ? "-DIATYPE_SHMEM" : ""
218 /* TODO when we have a proper MPI-aware logging module,
219 the log output here should be written there */
220 program = gmx::ocl::compileProgram(stderr,
221 "src/gromacs/mdlib/nbnxn_ocl",
222 "nbnxn_ocl_kernels.cl",
224 nb->dev_rundata->context,
225 nb->dev_info->ocl_gpu_id.ocl_device_id,
226 nb->dev_info->vendor_e);
228 catch (gmx::GromacsException &e)
230 e.prependContext(gmx::formatString("Failed to compile NBNXN kernels for GPU #%s\n",
231 nb->dev_info->device_name));
235 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
237 nb->dev_rundata->program = program;