const t_commrec *cr,
const gmx_hw_info_t *hwinfo,
gmx_bool use_cpu_acceleration,
- gmx_bool *bUseGPU,
+ gmx_bool bUseGPU,
+ gmx_bool bEmulateGPU,
const t_inputrec *ir,
int *kernel_type,
int *ewald_excl,
gmx_bool bDoNonbonded)
{
- gmx_bool bEmulateGPU, bGPU, bEmulateGPUEnvVarSet;
- char gpu_err_str[STRLEN];
-
assert(kernel_type);
*kernel_type = nbnxnkNotSet;
*ewald_excl = ewaldexclTable;
- bEmulateGPUEnvVarSet = (getenv("GMX_EMULATE_GPU") != NULL);
-
- /* if bUseGPU == NULL we don't want a GPU (e.g. hybrid mode kernel selection) */
- bGPU = ((bUseGPU != NULL) && hwinfo->bCanUseGPU);
-
- /* Run GPU emulation mode if GMX_EMULATE_GPU is defined. We will
- * automatically switch to emulation if non-bonded calculations are
- * turned off via GMX_NO_NONBONDED - this is the simple and elegant
- * way to turn off GPU initialization, data movement, and cleanup. */
- bEmulateGPU = (bEmulateGPUEnvVarSet || (!bDoNonbonded && bGPU));
-
- /* Enable GPU mode when GPUs are available or GPU emulation is requested.
- * The latter is useful to assess the performance one can expect by adding
- * GPU(s) to the machine. The conditional below allows this even if mdrun
- * is compiled without GPU acceleration support.
- * Note that such a GPU acceleration performance assessment should be
- * carried out by setting the GMX_EMULATE_GPU and GMX_NO_NONBONDED env. vars
- * (and freezing the system as otherwise it would explode). */
- if (bGPU || bEmulateGPUEnvVarSet)
- {
- if (bEmulateGPU)
- {
- bGPU = FALSE;
- }
- else
- {
- /* Each PP node will use the intra-node id-th device from the
- * list of detected/selected GPUs. */
- if (!init_gpu(cr->rank_pp_intranode, gpu_err_str, &hwinfo->gpu_info))
- {
- /* At this point the init should never fail as we made sure that
- * we have all the GPUs we need. If it still does, we'll bail. */
- gmx_fatal(FARGS, "On node %d failed to initialize GPU #%d: %s",
- cr->nodeid,
- get_gpu_device_id(&hwinfo->gpu_info, cr->rank_pp_intranode),
- gpu_err_str);
- }
- }
- *bUseGPU = bGPU;
- }
-
if (bEmulateGPU)
{
*kernel_type = nbnxnk8x8x8_PlainC;
md_print_warn(cr, fp, "Emulating a GPU run on the CPU (slow)");
}
}
- else if (bGPU)
+ else if (bUseGPU)
{
*kernel_type = nbnxnk8x8x8_CUDA;
}
}
}
+static void pick_nbnxn_resources(FILE *fp,
+ const t_commrec *cr,
+ const gmx_hw_info_t *hwinfo,
+ gmx_bool bDoNonbonded,
+ gmx_bool *bUseGPU,
+ gmx_bool *bEmulateGPU)
+{
+ gmx_bool bEmulateGPUEnvVarSet;
+ char gpu_err_str[STRLEN];
+
+ *bUseGPU = FALSE;
+
+ bEmulateGPUEnvVarSet = (getenv("GMX_EMULATE_GPU") != NULL);
+
+ /* Run GPU emulation mode if GMX_EMULATE_GPU is defined. Because
+ * GPUs (currently) only handle non-bonded calculations, we will
+ * automatically switch to emulation if non-bonded calculations are
+ * turned off via GMX_NO_NONBONDED - this is the simple and elegant
+ * way to turn off GPU initialization, data movement, and cleanup.
+ *
+ * GPU emulation can be useful to assess the performance one can expect by
+ * adding GPU(s) to the machine. The conditional below allows this even
+ * if mdrun is compiled without GPU acceleration support.
+ * Note that you should freezing the system as otherwise it will explode.
+ */
+ *bEmulateGPU = (bEmulateGPUEnvVarSet ||
+ (!bDoNonbonded && hwinfo->bCanUseGPU));
+
+ /* Enable GPU mode when GPUs are available or no GPU emulation is requested.
+ */
+ if (hwinfo->bCanUseGPU && !(*bEmulateGPU))
+ {
+ /* Each PP node will use the intra-node id-th device from the
+ * list of detected/selected GPUs. */
+ if (!init_gpu(cr->rank_pp_intranode, gpu_err_str, &hwinfo->gpu_info))
+ {
+ /* At this point the init should never fail as we made sure that
+ * we have all the GPUs we need. If it still does, we'll bail. */
+ gmx_fatal(FARGS, "On node %d failed to initialize GPU #%d: %s",
+ cr->nodeid,
+ get_gpu_device_id(&hwinfo->gpu_info, cr->rank_pp_intranode),
+ gpu_err_str);
+ }
+
+ /* Here we actually turn on hardware GPU acceleration */
+ *bUseGPU = TRUE;
+ }
+}
+
gmx_bool uses_simple_tables(int cutoff_scheme,
nonbonded_verlet_t *nbv,
int group)
nonbonded_verlet_t *nbv;
int i;
char *env;
- gmx_bool bHybridGPURun = FALSE;
+ gmx_bool bEmulateGPU, bHybridGPURun = FALSE;
nbnxn_alloc_t *nb_alloc;
nbnxn_free_t *nb_free;
snew(nbv, 1);
+ pick_nbnxn_resources(fp, cr, fr->hwinfo,
+ fr->bNonbonded,
+ &nbv->bUseGPU,
+ &bEmulateGPU);
+
nbv->nbs = NULL;
nbv->ngrp = (DOMAINDECOMP(cr) ? 2 : 1);
if (i == 0) /* local */
{
pick_nbnxn_kernel(fp, cr, fr->hwinfo, fr->use_cpu_acceleration,
- &nbv->bUseGPU,
+ nbv->bUseGPU, bEmulateGPU,
ir,
&nbv->grp[i].kernel_type,
&nbv->grp[i].ewald_excl,
{
/* Use GPU for local, select a CPU kernel for non-local */
pick_nbnxn_kernel(fp, cr, fr->hwinfo, fr->use_cpu_acceleration,
- NULL,
+ FALSE, FALSE,
ir,
&nbv->grp[i].kernel_type,
&nbv->grp[i].ewald_excl,
fr->bMolPBC = dd_bonded_molpbc(cr->dd,fr->ePBC);
}
}
+ fr->bGB = (ir->implicit_solvent == eisGBSA);
fr->rc_scaling = ir->refcoord_scaling;
copy_rvec(ir->posres_com,fr->posres_com);
switch(fr->eeltype)
{
case eelCUT:
- fr->nbkernel_elec_interaction = GMX_NBKERNEL_ELEC_COULOMB;
+ fr->nbkernel_elec_interaction = (fr->bGB) ? GMX_NBKERNEL_ELEC_GENERALIZEDBORN : GMX_NBKERNEL_ELEC_COULOMB;
break;
case eelRF:
set_bham_b_max(fp,fr,mtop);
}
- fr->bGB = (ir->implicit_solvent == eisGBSA);
fr->gb_epsilon_solvent = ir->gb_epsilon_solvent;
/* Copy the GBSA data (radius, volume and surftens for each
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff