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39 #include "types/simple.h"
43 #include "gromacs/math/utilities.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/pbcutil/ishift.h"
47 #include "nbnxn_kernel_gpu_ref.h"
48 #include "../nbnxn_consts.h"
49 #include "nbnxn_kernel_common.h"
51 #define NCL_PER_SUPERCL (NBNXN_GPU_NCLUSTER_PER_SUPERCLUSTER)
52 #define CL_SIZE (NBNXN_GPU_CLUSTER_SIZE)
55 nbnxn_kernel_gpu_ref(const nbnxn_pairlist_t *nbl,
56 const nbnxn_atomdata_t *nbat,
57 const interaction_const_t *iconst,
66 const nbnxn_sci_t *nbln;
70 const real *Ftab = NULL;
71 real rcut2, rvdw2, rlist2;
77 int cj4_ind0, cj4_ind1, cj4_ind;
79 int ic, jc, ia, ja, is, ifs, js, jfs, im, jm;
83 real fscal, tx, ty, tz;
86 real qq, vcoul = 0, krsq, vctot;
92 real Vvdw_rep, Vvdw_disp;
93 real ix, iy, iz, fix, fiy, fiz;
95 real dx, dy, dz, rsq, rinv;
98 real c6, c12, cexp1, cexp2, br;
99 const real * shiftvec;
103 const nbnxn_excl_t *excl[2];
105 int npair_tot, npair;
106 int nhwu, nhwu_pruned;
108 if (nbl->na_ci != CL_SIZE)
110 gmx_fatal(FARGS, "The neighborlist cluster size in the GPU reference kernel is %d, expected it to be %d", nbl->na_ci, CL_SIZE);
113 if (clearF == enbvClearFYes)
118 bEner = (force_flags & GMX_FORCE_ENERGY);
120 bEwald = EEL_FULL(iconst->eeltype);
123 Ftab = iconst->tabq_coul_F;
126 rcut2 = iconst->rcoulomb*iconst->rcoulomb;
127 rvdw2 = iconst->rvdw*iconst->rvdw;
129 rlist2 = nbl->rlist*nbl->rlist;
132 facel = iconst->epsfac;
133 shiftvec = shift_vec[0];
134 vdwparam = nbat->nbfp;
143 for (n = 0; n < nbl->nsci; n++)
147 ish3 = 3*nbln->shift;
148 shX = shiftvec[ish3];
149 shY = shiftvec[ish3+1];
150 shZ = shiftvec[ish3+2];
151 cj4_ind0 = nbln->cj4_ind_start;
152 cj4_ind1 = nbln->cj4_ind_end;
157 if (nbln->shift == CENTRAL &&
158 nbl->cj4[cj4_ind0].cj[0] == sci*NCL_PER_SUPERCL)
160 /* we have the diagonal:
161 * add the charge self interaction energy term
163 for (im = 0; im < NCL_PER_SUPERCL; im++)
165 ci = sci*NCL_PER_SUPERCL + im;
166 for (ic = 0; ic < CL_SIZE; ic++)
168 ia = ci*CL_SIZE + ic;
169 iq = x[ia*nbat->xstride+3];
175 vctot *= -facel*0.5*iconst->c_rf;
179 /* last factor 1/sqrt(pi) */
180 vctot *= -facel*iconst->ewaldcoeff_q*M_1_SQRTPI;
184 for (cj4_ind = cj4_ind0; (cj4_ind < cj4_ind1); cj4_ind++)
186 excl[0] = &nbl->excl[nbl->cj4[cj4_ind].imei[0].excl_ind];
187 excl[1] = &nbl->excl[nbl->cj4[cj4_ind].imei[1].excl_ind];
189 for (jm = 0; jm < NBNXN_GPU_JGROUP_SIZE; jm++)
191 cj = nbl->cj4[cj4_ind].cj[jm];
193 for (im = 0; im < NCL_PER_SUPERCL; im++)
195 /* We're only using the first imask,
196 * but here imei[1].imask is identical.
198 if ((nbl->cj4[cj4_ind].imei[0].imask >> (jm*NCL_PER_SUPERCL+im)) & 1)
200 gmx_bool within_rlist;
202 ci = sci*NCL_PER_SUPERCL + im;
204 within_rlist = FALSE;
206 for (ic = 0; ic < CL_SIZE; ic++)
208 ia = ci*CL_SIZE + ic;
210 is = ia*nbat->xstride;
211 ifs = ia*nbat->fstride;
216 nti = ntype*2*type[ia];
222 for (jc = 0; jc < CL_SIZE; jc++)
224 ja = cj*CL_SIZE + jc;
226 if (nbln->shift == CENTRAL &&
227 ci == cj && ja <= ia)
232 int_bit = ((excl[jc>>2]->pair[(jc & 3)*CL_SIZE+ic] >> (jm*NCL_PER_SUPERCL+im)) & 1);
234 js = ja*nbat->xstride;
235 jfs = ja*nbat->fstride;
242 rsq = dx*dx + dy*dy + dz*dz;
252 if (type[ia] != ntype-1 && type[ja] != ntype-1)
257 /* avoid NaN for excluded pairs at r=0 */
258 rsq += (1.0 - int_bit)*NBNXN_AVOID_SING_R2_INC;
260 rinv = gmx_invsqrt(rsq);
268 krsq = iconst->k_rf*rsq;
269 fscal = qq*(int_bit*rinv - 2*krsq)*rinvsq;
272 vcoul = qq*(int_bit*rinv + krsq - iconst->c_rf);
278 rt = r*iconst->tabq_scale;
282 fexcl = (1 - eps)*Ftab[n0] + eps*Ftab[n0+1];
284 fscal = qq*(int_bit*rinvsq - fexcl)*rinv;
288 vcoul = qq*((int_bit - gmx_erf(iconst->ewaldcoeff_q*r))*rinv - int_bit*iconst->sh_ewald);
294 tj = nti + 2*type[ja];
296 /* Vanilla Lennard-Jones cutoff */
298 c12 = vdwparam[tj+1];
300 rinvsix = int_bit*rinvsq*rinvsq*rinvsq;
301 Vvdw_disp = c6*rinvsix;
302 Vvdw_rep = c12*rinvsix*rinvsix;
303 fscal += (Vvdw_rep - Vvdw_disp)*rinvsq;
310 (Vvdw_rep - int_bit*c12*iconst->sh_invrc6*iconst->sh_invrc6)/12 -
311 (Vvdw_disp - int_bit*c6*iconst->sh_invrc6)/6;
329 fshift[ish3] = fshift[ish3] + fix;
330 fshift[ish3+1] = fshift[ish3+1] + fiy;
331 fshift[ish3+2] = fshift[ish3+2] + fiz;
333 /* Count in half work-units.
334 * In CUDA one work-unit is 2 warps.
336 if ((ic+1) % (CL_SIZE/2) == 0)
346 within_rlist = FALSE;
358 Vc[ggid] = Vc[ggid] + vctot;
359 Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
365 fprintf(debug, "number of half %dx%d atom pairs: %d after pruning: %d fraction %4.2f\n",
366 nbl->na_ci, nbl->na_ci,
367 nhwu, nhwu_pruned, nhwu_pruned/(double)nhwu);
368 fprintf(debug, "generic kernel pair interactions: %d\n",
369 nhwu*nbl->na_ci/2*nbl->na_ci);
370 fprintf(debug, "generic kernel post-prune pair interactions: %d\n",
371 nhwu_pruned*nbl->na_ci/2*nbl->na_ci);
372 fprintf(debug, "generic kernel non-zero pair interactions: %d\n",
374 fprintf(debug, "ratio non-zero/post-prune pair interactions: %4.2f\n",
375 npair_tot/(double)(nhwu_pruned*nbl->na_ci/2*nbl->na_ci));