#include "config.h"
-#include <assert.h>
-#include <errno.h>
-#include <stdlib.h>
-#include <string.h>
+#include <cerrno>
+#include <cstdlib>
+#include <cstring>
+#include <algorithm>
#include <string>
#include <vector>
#ifdef GMX_GPU
-const gmx_bool bGPUBinary = TRUE;
-#else
-const gmx_bool bGPUBinary = FALSE;
-#endif
+
+static const bool bGPUBinary = TRUE;
+
+# ifdef GMX_USE_OPENCL
+
+static const char *gpu_implementation = "OpenCL";
+/* Our current OpenCL implementation only supports using exactly one
+ * GPU per PP rank, so sharing is impossible */
+static const bool bGpuSharingSupported = false;
+/* Our current OpenCL implementation is not known to handle
+ * concurrency correctly (at context creation, JIT compilation, or JIT
+ * cache-management stages). OpenCL runtimes need not support it
+ * either; library MPI segfaults when creating OpenCL contexts;
+ * thread-MPI seems to work but is not yet known to be safe. */
+static const bool bMultiGpuPerNodeSupported = false;
+
+# else /* GMX_USE_OPENCL */
+
+// Our CUDA implementation supports everything
+static const char *gpu_implementation = "CUDA";
+static const bool bGpuSharingSupported = true;
+static const bool bMultiGpuPerNodeSupported = true;
+
+# endif /* GMX_USE_OPENCL */
+
+#else /* GMX_GPU */
+
+// Not compiled with GPU support
+static const bool bGPUBinary = false;
+static const char *gpu_implementation = "non-GPU";
+static const bool bGpuSharingSupported = false;
+static const bool bMultiGpuPerNodeSupported = false;
+
+#endif /* GMX_GPU */
+
+/* Names of the GPU detection/check results (see e_gpu_detect_res_t in hw_info.h). */
+const char * const gpu_detect_res_str[egpuNR] =
+{
+ "compatible", "inexistent", "incompatible", "insane"
+};
static const char * invalid_gpuid_hint =
"A delimiter-free sequence of valid numeric IDs of available GPUs is expected.";
/* A lock to protect the hwinfo structure */
static tMPI_Thread_mutex_t hw_info_lock = TMPI_THREAD_MUTEX_INITIALIZER;
+#define HOSTNAMELEN 80
/* FW decl. */
-static void limit_num_gpus_used(gmx_gpu_opt_t *gpu_opt, int count);
+static void set_gpu_ids(gmx_gpu_opt_t *gpu_opt, int nrank, int rank);
static int gmx_count_gpu_dev_unique(const gmx_gpu_info_t *gpu_info,
const gmx_gpu_opt_t *gpu_opt);
+gmx_bool gmx_multiple_gpu_per_node_supported()
+{
+ return bMultiGpuPerNodeSupported;
+}
+
+gmx_bool gmx_gpu_sharing_supported()
+{
+ return bGpuSharingSupported;
+}
+
static void sprint_gpus(char *sbuf, const gmx_gpu_info_t *gpu_info)
{
int i, ndev;
for (i = 0; i < ndev; i++)
{
get_gpu_device_info_string(stmp, gpu_info, i);
- strcat(sbuf, " ");
+ strcat(sbuf, " ");
strcat(sbuf, stmp);
if (i < ndev - 1)
{
const gmx_gpu_info_t *gpu_info,
const t_commrec *cr)
{
- char onhost[266], stmp[STRLEN];
+ char onhost[HOSTNAMELEN+10], stmp[STRLEN];
int ngpu;
if (!gpu_info->bDetectGPUs)
#if defined GMX_MPI && !defined GMX_THREAD_MPI
/* We only print the detection on one, of possibly multiple, nodes */
- strncpy(onhost, " on host ", 10);
- gmx_gethostname(onhost+9, 256);
+ std::strncpy(onhost, " on host ", 10);
+ gmx_gethostname(onhost + 9, HOSTNAMELEN);
#else
/* We detect all relevant GPUs */
- strncpy(onhost, "", 1);
+ std::strncpy(onhost, "", 1);
#endif
if (ngpu > 0)
/*! \brief Helper function for reporting GPU usage information
* in the mdrun log file
*
- * \param[in] gpu_info Pointer to per-node GPU info struct
- * \param[in] gpu_opt Pointer to per-node GPU options struct
- * \param[in] numPpRanks Number of PP ranks per node
- * \return String to write to the log file
- * \throws std::bad_alloc if out of memory */
+ * \param[in] gpu_info Pointer to per-node GPU info struct
+ * \param[in] gpu_opt Pointer to per-node GPU options struct
+ * \param[in] numPpRanks Number of PP ranks per node
+ * \param[in] bPrintHostName Print the hostname in the usage information
+ * \return String to write to the log file
+ * \throws std::bad_alloc if out of memory */
static std::string
makeGpuUsageReport(const gmx_gpu_info_t *gpu_info,
const gmx_gpu_opt_t *gpu_opt,
- size_t numPpRanks)
+ size_t numPpRanks,
+ bool bPrintHostName)
{
- int ngpu_use = gpu_opt->n_dev_use;
- int ngpu_comp = gpu_info->n_dev_compatible;
+ int ngpu_use = gpu_opt->n_dev_use;
+ int ngpu_comp = gpu_info->n_dev_compatible;
+ char host[HOSTNAMELEN];
+
+ if (bPrintHostName)
+ {
+ gmx_gethostname(host, HOSTNAMELEN);
+ }
/* Issue a note if GPUs are available but not used */
if (ngpu_comp > 0 && ngpu_use < 1)
gpu_opt->n_dev_compatible),
",", gmx::StringFormatter("%d"));
bool bPluralGpus = gpu_opt->n_dev_compatible > 1;
+
+ if (bPrintHostName)
+ {
+ output += gmx::formatString("On host %s ", host);
+ }
output += gmx::formatString("%d compatible GPU%s %s present, with ID%s %s\n",
gpu_opt->n_dev_compatible,
bPluralGpus ? "s" : "",
}
{
- std::vector<int> gpuIdsInUse;
+ std::vector<int> gpuIdsInUse;
for (int i = 0; i < ngpu_use; i++)
{
- gpuIdsInUse.push_back(get_cuda_gpu_device_id(gpu_info, gpu_opt, i));
+ gpuIdsInUse.push_back(get_gpu_device_id(gpu_info, gpu_opt, i));
}
std::string gpuIdsString =
formatAndJoin(gpuIdsInUse, ",", gmx::StringFormatter("%d"));
int numGpusInUse = gmx_count_gpu_dev_unique(gpu_info, gpu_opt);
bool bPluralGpus = numGpusInUse > 1;
+ if (bPrintHostName)
+ {
+ output += gmx::formatString("On host %s ", host);
+ }
output += gmx::formatString("%d GPU%s %sselected for this run.\n"
"Mapping of GPU ID%s to the %d PP rank%s in this node: %s\n",
numGpusInUse, bPluralGpus ? "s" : "",
{
int npppn;
char th_or_proc[STRLEN], th_or_proc_plural[STRLEN], pernode[STRLEN];
- gmx_bool btMPI, bMPI, bMaxMpiThreadsSet, bNthreadsAuto, bEmulateGPU;
+ gmx_bool btMPI, bMPI, bNthreadsAuto, bEmulateGPU;
- assert(hwinfo);
- assert(cr);
+ GMX_RELEASE_ASSERT(hwinfo, "hwinfo must be a non-NULL pointer");
+ GMX_RELEASE_ASSERT(cr, "cr must be a non-NULL pointer");
/* Below we only do consistency checks for PP and GPUs,
* this is irrelevant for PME only nodes, so in that case we return
/* GPU emulation detection is done later, but we need here as well
* -- uncool, but there's no elegant workaround */
bEmulateGPU = (getenv("GMX_EMULATE_GPU") != NULL);
- bMaxMpiThreadsSet = (getenv("GMX_MAX_MPI_THREADS") != NULL);
-
- /* check the SIMD level mdrun is compiled with against hardware
- capabilities */
- /* TODO: Here we assume homogeneous hardware which is not necessarily
- the case! Might not hurt to add an extra check over MPI. */
- gmx_cpuid_simd_check(hwinfo->cpuid_info, fplog, SIMMASTER(cr));
-
- check_use_of_rdtscp_on_this_cpu(fplog, cr, hwinfo);
-
- /* NOTE: this print is only for and on one physical node */
- print_gpu_detection_stats(fplog, &hwinfo->gpu_info, cr);
if (hwinfo->gpu_info.n_dev_compatible > 0)
{
{
gpuUseageReport = makeGpuUsageReport(&hwinfo->gpu_info,
&hw_opt->gpu_opt,
- cr->nrank_pp_intranode);
+ cr->nrank_pp_intranode,
+ bMPI && cr->nnodes > 1);
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
/* NOTE: this print is only for and on one physical node */
- md_print_info(cr, fplog, gpuUseageReport.c_str());
+ md_print_info(cr, fplog, "%s\n", gpuUseageReport.c_str());
}
/* Need to ensure that we have enough GPUs:
could automatically start. */
gmx_fatal(FARGS,
"%d GPU%s provided, but only %d PP thread-MPI thread%s coud be started.\n"
- "%s requires one PP tread-MPI thread per GPU; use fewer GPUs%s.",
+ "%s requires one PP tread-MPI thread per GPU; use fewer GPUs.",
ngpu_use, gpu_use_plural,
npppn, th_or_proc_plural,
- ShortProgram(), bMaxMpiThreadsSet ? "\nor allow more threads to be used" : "");
+ ShortProgram());
}
if (!hw_opt->gpu_opt.bUserSet && npppn < ngpu_comp)
limited the number GPUs used. */
md_print_warn(cr, fplog,
"NOTE: %d GPU%s were detected, but only %d PP thread-MPI thread%s can be started.\n"
- " %s can use one GPU per PP tread-MPI thread, so only %d GPU%s will be used.%s\n",
+ " %s can use one GPU per PP tread-MPI thread, so only %d GPU%s will be used.\n",
ngpu_comp, gpu_comp_plural,
npppn, th_or_proc_plural,
ShortProgram(), npppn,
- npppn > 1 ? "s" : "",
- bMaxMpiThreadsSet ? "\n Also, you can allow more threads to be used by increasing GMX_MAX_MPI_THREADS" : "");
+ npppn > 1 ? "s" : "");
}
}
}
else
{
- if (ngpu_comp > npppn)
+ /* TODO Should we have a gpu_opt->n_dev_supported field? */
+ if (ngpu_comp > npppn && gmx_multiple_gpu_per_node_supported())
{
md_print_warn(cr, fplog,
"NOTE: potentially sub-optimal launch configuration, %s started with less\n"
*/
if (cr->rank_pp_intranode == 0)
{
+ std::string reasonForLimit;
+ if (ngpu_comp > 1 &&
+ ngpu_use == 1 &&
+ !gmx_multiple_gpu_per_node_supported())
+ {
+ reasonForLimit = "can be used by ";
+ reasonForLimit += gpu_implementation;
+ reasonForLimit += " in GROMACS";
+ }
+ else
+ {
+ reasonForLimit = "was detected";
+ }
gmx_fatal(FARGS,
"Incorrect launch configuration: mismatching number of PP %s%s and GPUs%s.\n"
- "%s was started with %d PP %s%s%s, but only %d GPU%s were detected.",
+ "%s was started with %d PP %s%s%s, but only %d GPU%s %s.",
th_or_proc, btMPI ? "s" : "es", pernode,
ShortProgram(), npppn, th_or_proc,
th_or_proc_plural, pernode,
- ngpu_use, gpu_use_plural);
+ ngpu_use, gpu_use_plural, reasonForLimit.c_str());
}
}
}
int i, uniq_count, ngpu;
int *uniq_ids;
- assert(gpu_info);
- assert(gpu_opt);
+ GMX_RELEASE_ASSERT(gpu_info, "gpu_info must be a non-NULL pointer");
+ GMX_RELEASE_ASSERT(gpu_opt, "gpu_opt must be a non-NULL pointer");
ngpu = gpu_info->n_dev;
* to 1 indicates that the respective GPU was selected to be used. */
for (i = 0; i < gpu_opt->n_dev_use; i++)
{
- uniq_ids[get_cuda_gpu_device_id(gpu_info, gpu_opt, i)] = 1;
+ int device_id;
+
+ device_id = gmx_gpu_sharing_supported() ? get_gpu_device_id(gpu_info, gpu_opt, i) : i;
+ uniq_ids[device_id] = 1;
}
/* Count the devices used. */
for (i = 0; i < ngpu; i++)
return uniq_count;
}
+static int get_ncores(gmx_cpuid_t cpuid)
+{
+ int nprocessors, npackages, ncores_per_package, nhwthreads_per_core;
+ const int *package_id, *core_id, *hwthread_id, *locality_order;
+ int rc;
+
+ rc = gmx_cpuid_topology(cpuid,
+ &nprocessors, &npackages,
+ &ncores_per_package, &nhwthreads_per_core,
+ &package_id, &core_id,
+ &hwthread_id, &locality_order);
+
+ if (rc == 0)
+ {
+ return npackages*ncores_per_package;
+ }
+ else
+ {
+ /* We don't have cpuid topology info, return 0 core count */
+ return 0;
+ }
+}
/* Return the number of hardware threads supported by the current CPU.
* We assume that this is equal with the number of "processors"
#elif defined(_SC_NPROC_CONF)
ret = sysconf(_SC_NPROC_CONF);
#else
-#warning "No valid sysconf argument value found. Executables will not be able to determine the number of hardware threads: mdrun will use 1 thread by default!"
+#warning "No valid sysconf argument value found. Executables will not be able to determine the number of logical cores: mdrun will use 1 thread by default!"
#endif /* End of check for sysconf argument values */
#else
if (ret != gmx_omp_get_num_procs())
{
md_print_warn(cr, fplog,
- "Number of hardware threads detected (%d) does not match the number reported by OpenMP (%d).\n"
+ "Number of logical cores detected (%d) does not match the number reported by OpenMP (%d).\n"
"Consider setting the launch configuration manually!",
ret, gmx_omp_get_num_procs());
}
MPI_Comm_rank(physicalnode_comm, &rank_local);
#else
/* Here there should be only one process, check this */
- assert(cr->nnodes == 1 && cr->sim_nodeid == 0);
+ GMX_RELEASE_ASSERT(cr->nnodes == 1 && cr->sim_nodeid == 0, "Only a single (master) process should execute here");
rank_local = 0;
#endif
#endif
}
+static void gmx_collect_hardware_mpi()
+{
+#ifdef GMX_LIB_MPI
+ int rank_id;
+ int nrank, rank, ncore, nhwthread, ngpu, i;
+ int gpu_hash;
+ int *buf, *all;
+
+ rank_id = gmx_physicalnode_id_hash();
+ MPI_Comm_rank(MPI_COMM_WORLD, &rank);
+ MPI_Comm_size(MPI_COMM_WORLD, &nrank);
+ ncore = hwinfo_g->ncore;
+ nhwthread = hwinfo_g->nthreads_hw_avail;
+ ngpu = hwinfo_g->gpu_info.n_dev_compatible;
+ /* Create a unique hash of the GPU type(s) in this node */
+ gpu_hash = 0;
+ /* Here it might be better to only loop over the compatible GPU, but we
+ * don't have that information available and it would also require
+ * removing the device ID from the device info string.
+ */
+ for (i = 0; i < hwinfo_g->gpu_info.n_dev; i++)
+ {
+ char stmp[STRLEN];
+
+ /* Since the device ID is incorporated in the hash, the order of
+ * the GPUs affects the hash. Also two identical GPUs won't give
+ * a gpu_hash of zero after XORing.
+ */
+ get_gpu_device_info_string(stmp, &hwinfo_g->gpu_info, i);
+ gpu_hash ^= gmx_string_fullhash_func(stmp, gmx_string_hash_init);
+ }
+
+ snew(buf, nrank);
+ snew(all, nrank);
+ buf[rank] = rank_id;
+
+ MPI_Allreduce(buf, all, nrank, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
+
+ gmx_bool bFound;
+ int nnode0, ncore0, nhwthread0, ngpu0, r;
+
+ bFound = FALSE;
+ ncore0 = 0;
+ nnode0 = 0;
+ nhwthread0 = 0;
+ ngpu0 = 0;
+ for (r = 0; r < nrank; r++)
+ {
+ if (all[r] == rank_id)
+ {
+ if (!bFound && r == rank)
+ {
+ /* We are the first rank in this physical node */
+ nnode0 = 1;
+ ncore0 = ncore;
+ nhwthread0 = nhwthread;
+ ngpu0 = ngpu;
+ }
+ bFound = TRUE;
+ }
+ }
+
+ sfree(buf);
+ sfree(all);
+
+ int sum[4], maxmin[10];
+
+ {
+ int buf[4];
+
+ /* Sum values from only intra-rank 0 so we get the sum over all nodes */
+ buf[0] = nnode0;
+ buf[1] = ncore0;
+ buf[2] = nhwthread0;
+ buf[3] = ngpu0;
+
+ MPI_Allreduce(buf, sum, 4, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
+ }
+
+ {
+ int buf[10];
+
+ /* Store + and - values for all ranks,
+ * so we can get max+min with one MPI call.
+ */
+ buf[0] = ncore;
+ buf[1] = nhwthread;
+ buf[2] = ngpu;
+ buf[3] = gmx_cpuid_simd_suggest(hwinfo_g->cpuid_info);
+ buf[4] = gpu_hash;
+ buf[5] = -buf[0];
+ buf[6] = -buf[1];
+ buf[7] = -buf[2];
+ buf[8] = -buf[3];
+ buf[9] = -buf[4];
+
+ MPI_Allreduce(buf, maxmin, 10, MPI_INT, MPI_MAX, MPI_COMM_WORLD);
+ }
+
+ hwinfo_g->nphysicalnode = sum[0];
+ hwinfo_g->ncore_tot = sum[1];
+ hwinfo_g->ncore_min = -maxmin[5];
+ hwinfo_g->ncore_max = maxmin[0];
+ hwinfo_g->nhwthread_tot = sum[2];
+ hwinfo_g->nhwthread_min = -maxmin[6];
+ hwinfo_g->nhwthread_max = maxmin[1];
+ hwinfo_g->ngpu_compatible_tot = sum[3];
+ hwinfo_g->ngpu_compatible_min = -maxmin[7];
+ hwinfo_g->ngpu_compatible_max = maxmin[2];
+ hwinfo_g->simd_suggest_min = static_cast<enum gmx_cpuid_simd>(-maxmin[8]);
+ hwinfo_g->simd_suggest_max = static_cast<enum gmx_cpuid_simd>(maxmin[3]);
+ hwinfo_g->bIdenticalGPUs = (maxmin[4] == -maxmin[9]);
+#else
+ /* All ranks use the same pointer, protect it with a mutex */
+ tMPI_Thread_mutex_lock(&hw_info_lock);
+ hwinfo_g->nphysicalnode = 1;
+ hwinfo_g->ncore_tot = hwinfo_g->ncore;
+ hwinfo_g->ncore_min = hwinfo_g->ncore;
+ hwinfo_g->ncore_max = hwinfo_g->ncore;
+ hwinfo_g->nhwthread_tot = hwinfo_g->nthreads_hw_avail;
+ hwinfo_g->nhwthread_min = hwinfo_g->nthreads_hw_avail;
+ hwinfo_g->nhwthread_max = hwinfo_g->nthreads_hw_avail;
+ hwinfo_g->ngpu_compatible_tot = hwinfo_g->gpu_info.n_dev_compatible;
+ hwinfo_g->ngpu_compatible_min = hwinfo_g->gpu_info.n_dev_compatible;
+ hwinfo_g->ngpu_compatible_max = hwinfo_g->gpu_info.n_dev_compatible;
+ hwinfo_g->simd_suggest_min = gmx_cpuid_simd_suggest(hwinfo_g->cpuid_info);
+ hwinfo_g->simd_suggest_max = gmx_cpuid_simd_suggest(hwinfo_g->cpuid_info);
+ hwinfo_g->bIdenticalGPUs = TRUE;
+ tMPI_Thread_mutex_unlock(&hw_info_lock);
+#endif
+}
+
gmx_hw_info_t *gmx_detect_hardware(FILE *fplog, const t_commrec *cr,
gmx_bool bDetectGPUs)
{
- int ret;
+ int ret;
/* make sure no one else is doing the same thing */
ret = tMPI_Thread_mutex_lock(&hw_info_lock);
gmx_fatal_collective(FARGS, cr, NULL, "CPUID detection failed!");
}
+ /* get the number of cores, will be 0 when not detected */
+ hwinfo_g->ncore = get_ncores(hwinfo_g->cpuid_info);
+
/* detect number of hardware threads */
hwinfo_g->nthreads_hw_avail = get_nthreads_hw_avail(fplog, cr);
gmx_fatal(FARGS, "Error unlocking hwinfo mutex: %s", strerror(errno));
}
+ gmx_collect_hardware_mpi();
+
return hwinfo_g;
}
+static std::string detected_hardware_string(const gmx_hw_info_t *hwinfo,
+ bool bFullCpuInfo)
+{
+ std::string s;
+
+ s = gmx::formatString("\n");
+ s += gmx::formatString("Running on %d node%s with total",
+ hwinfo->nphysicalnode,
+ hwinfo->nphysicalnode == 1 ? "" : "s");
+ if (hwinfo->ncore_tot > 0)
+ {
+ s += gmx::formatString(" %d cores,", hwinfo->ncore_tot);
+ }
+ s += gmx::formatString(" %d logical cores", hwinfo->nhwthread_tot);
+ if (hwinfo->gpu_info.bDetectGPUs)
+ {
+ s += gmx::formatString(", %d compatible GPU%s",
+ hwinfo->ngpu_compatible_tot,
+ hwinfo->ngpu_compatible_tot == 1 ? "" : "s");
+ }
+ else if (bGPUBinary)
+ {
+ s += gmx::formatString(" (GPU detection deactivated)");
+ }
+ s += gmx::formatString("\n");
+
+ if (hwinfo->nphysicalnode > 1)
+ {
+ /* Print per node hardware feature counts */
+ if (hwinfo->ncore_max > 0)
+ {
+ s += gmx::formatString(" Cores per node: %2d", hwinfo->ncore_min);
+ if (hwinfo->ncore_max > hwinfo->ncore_min)
+ {
+ s += gmx::formatString(" - %2d", hwinfo->ncore_max);
+ }
+ s += gmx::formatString("\n");
+ }
+ s += gmx::formatString(" Logical cores per node: %2d", hwinfo->nhwthread_min);
+ if (hwinfo->nhwthread_max > hwinfo->nhwthread_min)
+ {
+ s += gmx::formatString(" - %2d", hwinfo->nhwthread_max);
+ }
+ s += gmx::formatString("\n");
+ if (bGPUBinary)
+ {
+ s += gmx::formatString(" Compatible GPUs per node: %2d",
+ hwinfo->ngpu_compatible_min);
+ if (hwinfo->ngpu_compatible_max > hwinfo->ngpu_compatible_min)
+ {
+ s += gmx::formatString(" - %2d", hwinfo->ngpu_compatible_max);
+ }
+ s += gmx::formatString("\n");
+ if (hwinfo->ngpu_compatible_tot > 0)
+ {
+ if (hwinfo->bIdenticalGPUs)
+ {
+ s += gmx::formatString(" All nodes have identical type(s) of GPUs\n");
+ }
+ else
+ {
+ /* This message will also appear with identical GPU types
+ * when at least one node has no GPU.
+ */
+ s += gmx::formatString(" Different nodes have different type(s) and/or order of GPUs\n");
+ }
+ }
+ }
+ }
+
+#ifdef GMX_LIB_MPI
+ char host[HOSTNAMELEN];
+ int rank;
+
+ gmx_gethostname(host, HOSTNAMELEN);
+ MPI_Comm_rank(MPI_COMM_WORLD, &rank);
+
+ s += gmx::formatString("Hardware detected on host %s (the node of MPI rank %d):\n",
+ host, rank);
+#else
+ s += gmx::formatString("Hardware detected:\n");
+#endif
+ s += gmx::formatString(" CPU info:\n");
+ if (bFullCpuInfo)
+ {
+ char buf[1024];
+
+ gmx_cpuid_formatstring(hwinfo->cpuid_info, buf, 1023);
+ buf[1023] = '\0';
+
+ s += gmx::formatString("%s", buf);
+ }
+ else
+ {
+ s += gmx::formatString(" Vendor: %s\n",
+ gmx_cpuid_vendor_string[gmx_cpuid_vendor(hwinfo->cpuid_info)]);
+ s += gmx::formatString(" Brand: %s\n",
+ gmx_cpuid_brand(hwinfo->cpuid_info));
+ }
+ s += gmx::formatString(" SIMD instructions most likely to fit this hardware: %s",
+ gmx_cpuid_simd_string[hwinfo->simd_suggest_min]);
+ if (hwinfo->simd_suggest_max > hwinfo->simd_suggest_min)
+ {
+ s += gmx::formatString(" - %s",
+ gmx_cpuid_simd_string[hwinfo->simd_suggest_max]);
+ }
+ s += gmx::formatString("\n");
+ s += gmx::formatString(" SIMD instructions selected at GROMACS compile time: %s\n",
+ gmx_cpuid_simd_string[gmx_compiled_simd()]);
+ if (bGPUBinary && (hwinfo->ngpu_compatible_tot > 0 ||
+ hwinfo->gpu_info.n_dev > 0))
+ {
+ s += gmx::formatString(" GPU info:\n");
+ s += gmx::formatString(" Number of GPUs detected: %d\n",
+ hwinfo->gpu_info.n_dev);
+ if (hwinfo->gpu_info.n_dev > 0)
+ {
+ char buf[STRLEN];
+
+ sprint_gpus(buf, &hwinfo->gpu_info);
+ s += gmx::formatString("%s\n", buf);
+ }
+ }
+
+ return s;
+}
+
+void gmx_print_detected_hardware(FILE *fplog, const t_commrec *cr,
+ const gmx_hw_info_t *hwinfo)
+{
+ if (fplog != NULL)
+ {
+ std::string detected;
+
+ detected = detected_hardware_string(hwinfo, TRUE);
+
+ fprintf(fplog, "%s\n", detected.c_str());
+ }
+
+ if (MULTIMASTER(cr))
+ {
+ std::string detected;
+
+ detected = detected_hardware_string(hwinfo, FALSE);
+
+ fprintf(stderr, "%s\n", detected.c_str());
+ }
+
+ /* Check the compiled SIMD instruction set against that of the node
+ * with the lowest SIMD level support.
+ */
+ gmx_cpuid_simd_check(hwinfo->simd_suggest_min, fplog, MULTIMASTER(cr));
+
+ /* For RDTSCP we only check on our local node and skip the MPI reduction */
+ check_use_of_rdtscp_on_this_cpu(fplog, cr, hwinfo);
+}
+
+//! \brief Return if any GPU ID (e.g in a user-supplied string) is repeated
+static gmx_bool anyGpuIdIsRepeated(const gmx_gpu_opt_t *gpu_opt)
+{
+ /* Loop over IDs in the string */
+ for (int i = 0; i < gpu_opt->n_dev_use - 1; ++i)
+ {
+ /* Look for the ID in location i in the following part of the
+ string */
+ for (int j = i + 1; j < gpu_opt->n_dev_use; ++j)
+ {
+ if (gpu_opt->dev_use[i] == gpu_opt->dev_use[j])
+ {
+ /* Same ID found in locations i and j */
+ return TRUE;
+ }
+ }
+ }
+
+ return FALSE;
+}
+
void gmx_parse_gpu_ids(gmx_gpu_opt_t *gpu_opt)
{
char *env;
parse_digits_from_plain_string(env,
&gpu_opt->n_dev_use,
&gpu_opt->dev_use);
-
+ if (!gmx_multiple_gpu_per_node_supported() && 1 < gpu_opt->n_dev_use)
+ {
+ gmx_fatal(FARGS, "The %s implementation only supports using exactly one PP rank per node", gpu_implementation);
+ }
+ if (!gmx_gpu_sharing_supported() && anyGpuIdIsRepeated(gpu_opt))
+ {
+ gmx_fatal(FARGS, "The %s implementation only supports using exactly one PP rank per GPU", gpu_implementation);
+ }
if (gpu_opt->n_dev_use == 0)
{
gmx_fatal(FARGS, "Empty GPU ID string encountered.\n%s\n",
gmx_fatal(FARGS, "GPU acceleration requested, but %s was compiled without GPU support!", ShortProgram());
}
+ if (!(cr->duty & DUTY_PP))
+ {
+ /* Our rank is not doing PP, we don't use a GPU */
+ return;
+ }
+
if (gpu_opt->bUserSet)
{
/* Check the GPU IDs passed by the user.
sfree(checkres);
}
- else
+ else if (getenv("GMX_EMULATE_GPU") == NULL)
{
pick_compatible_gpus(&hwinfo_g->gpu_info, gpu_opt);
- limit_num_gpus_used(gpu_opt, cr->nrank_pp_intranode);
+ set_gpu_ids(gpu_opt, cr->nrank_pp_intranode, cr->rank_pp_intranode);
}
/* If the user asked for a GPU, check whether we have a GPU */
}
}
-/* If we detected more compatible GPUs than we can use, limit the
- * number. We print detailed messages about this later in
- * gmx_check_hw_runconf_consistency.
+/* Select the GPUs we will use. This is an operation local to each physical
+ * node. If we have less MPI ranks than GPUs, we will waste some GPUs.
+ * nrank and rank are the rank count and id for PP processes in our node.
*/
-static void limit_num_gpus_used(gmx_gpu_opt_t *gpu_opt, int maxNumberToUse)
+static void set_gpu_ids(gmx_gpu_opt_t *gpu_opt, int nrank, int rank)
{
GMX_RELEASE_ASSERT(gpu_opt, "Invalid gpu_opt pointer passed");
- GMX_RELEASE_ASSERT(maxNumberToUse >= 1,
+ GMX_RELEASE_ASSERT(nrank >= 1,
gmx::formatString("Invalid limit (%d) for the number of GPUs (detected %d compatible GPUs)",
- maxNumberToUse, gpu_opt->n_dev_compatible).c_str());
+ rank, gpu_opt->n_dev_compatible).c_str());
+
+ if (gpu_opt->n_dev_compatible == 0)
+ {
+ char host[HOSTNAMELEN];
+
+ gmx_gethostname(host, HOSTNAMELEN);
+ gmx_fatal(FARGS, "A GPU was requested on host %s, but no compatible GPUs were detected. All nodes with PP ranks need to have GPUs. If you intended to use GPU acceleration in a parallel run, you can either avoid using the nodes that don't have GPUs or place PME ranks on these nodes.", host);
+ }
+
+ int nshare;
- /* Don't increase the number of GPUs used beyond (e.g.) the number
- of PP ranks */
- gpu_opt->n_dev_use = std::min(gpu_opt->n_dev_compatible, maxNumberToUse);
+ nshare = 1;
+ if (nrank > gpu_opt->n_dev_compatible)
+ {
+ if (nrank % gpu_opt->n_dev_compatible == 0)
+ {
+ nshare = gmx_gpu_sharing_supported() ? nrank/gpu_opt->n_dev_compatible : 1;
+ }
+ else
+ {
+ if (rank == 0)
+ {
+ gmx_fatal(FARGS, "The number of MPI ranks (%d) in a physical node is not a multiple of the number of GPUs (%d). Select a different number of MPI ranks or use the -gpu_id option to manually specify the GPU to be used.",
+ nrank, gpu_opt->n_dev_compatible);
+ }
+
+#ifdef GMX_MPI
+ /* We use a global barrier to prevent ranks from continuing with
+ * an invalid setup.
+ */
+ MPI_Barrier(MPI_COMM_WORLD);
+#endif
+ }
+ }
+
+ /* Here we will waste GPUs when nrank < gpu_opt->n_dev_compatible */
+ gpu_opt->n_dev_use = std::min(gpu_opt->n_dev_compatible*nshare, nrank);
+ if (!gmx_multiple_gpu_per_node_supported())
+ {
+ gpu_opt->n_dev_use = std::min(gpu_opt->n_dev_use, 1);
+ }
snew(gpu_opt->dev_use, gpu_opt->n_dev_use);
for (int i = 0; i != gpu_opt->n_dev_use; ++i)
{
/* TODO: improve this implementation: either sort GPUs or remove the weakest here */
- gpu_opt->dev_use[i] = gpu_opt->dev_compatible[i];
+ gpu_opt->dev_use[i] = gpu_opt->dev_compatible[i/nshare];
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff