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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 real * vdwgridioffsetptr0;
88 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
95 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
99 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
102 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
103 __m256d one_half = _mm256_set1_pd(0.5);
104 __m256d minus_one = _mm256_set1_pd(-1.0);
106 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
107 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
109 __m256d dummy_mask,cutoff_mask;
110 __m128 tmpmask0,tmpmask1;
111 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
112 __m256d one = _mm256_set1_pd(1.0);
113 __m256d two = _mm256_set1_pd(2.0);
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = _mm256_set1_pd(fr->epsfac);
126 charge = mdatoms->chargeA;
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
130 vdwgridparam = fr->ljpme_c6grid;
131 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
132 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
133 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
135 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
136 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
137 beta2 = _mm256_mul_pd(beta,beta);
138 beta3 = _mm256_mul_pd(beta,beta2);
140 ewtab = fr->ic->tabq_coul_FDV0;
141 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
142 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
144 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
145 rcutoff_scalar = fr->rcoulomb;
146 rcutoff = _mm256_set1_pd(rcutoff_scalar);
147 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
149 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
150 rvdw = _mm256_set1_pd(fr->rvdw);
152 /* Avoid stupid compiler warnings */
153 jnrA = jnrB = jnrC = jnrD = 0;
162 for(iidx=0;iidx<4*DIM;iidx++)
167 /* Start outer loop over neighborlists */
168 for(iidx=0; iidx<nri; iidx++)
170 /* Load shift vector for this list */
171 i_shift_offset = DIM*shiftidx[iidx];
173 /* Load limits for loop over neighbors */
174 j_index_start = jindex[iidx];
175 j_index_end = jindex[iidx+1];
177 /* Get outer coordinate index */
179 i_coord_offset = DIM*inr;
181 /* Load i particle coords and add shift vector */
182 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
184 fix0 = _mm256_setzero_pd();
185 fiy0 = _mm256_setzero_pd();
186 fiz0 = _mm256_setzero_pd();
188 /* Load parameters for i particles */
189 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
190 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
191 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
193 /* Reset potential sums */
194 velecsum = _mm256_setzero_pd();
195 vvdwsum = _mm256_setzero_pd();
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
201 /* Get j neighbor index, and coordinate index */
206 j_coord_offsetA = DIM*jnrA;
207 j_coord_offsetB = DIM*jnrB;
208 j_coord_offsetC = DIM*jnrC;
209 j_coord_offsetD = DIM*jnrD;
211 /* load j atom coordinates */
212 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
213 x+j_coord_offsetC,x+j_coord_offsetD,
216 /* Calculate displacement vector */
217 dx00 = _mm256_sub_pd(ix0,jx0);
218 dy00 = _mm256_sub_pd(iy0,jy0);
219 dz00 = _mm256_sub_pd(iz0,jz0);
221 /* Calculate squared distance and things based on it */
222 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
224 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
226 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
228 /* Load parameters for j particles */
229 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
230 charge+jnrC+0,charge+jnrD+0);
231 vdwjidx0A = 2*vdwtype[jnrA+0];
232 vdwjidx0B = 2*vdwtype[jnrB+0];
233 vdwjidx0C = 2*vdwtype[jnrC+0];
234 vdwjidx0D = 2*vdwtype[jnrD+0];
236 /**************************
237 * CALCULATE INTERACTIONS *
238 **************************/
240 if (gmx_mm256_any_lt(rsq00,rcutoff2))
243 r00 = _mm256_mul_pd(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm256_mul_pd(iq0,jq0);
247 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
248 vdwioffsetptr0+vdwjidx0B,
249 vdwioffsetptr0+vdwjidx0C,
250 vdwioffsetptr0+vdwjidx0D,
253 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
254 vdwgridioffsetptr0+vdwjidx0B,
255 vdwgridioffsetptr0+vdwjidx0C,
256 vdwgridioffsetptr0+vdwjidx0D);
258 /* EWALD ELECTROSTATICS */
260 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
261 ewrt = _mm256_mul_pd(r00,ewtabscale);
262 ewitab = _mm256_cvttpd_epi32(ewrt);
263 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
264 ewitab = _mm_slli_epi32(ewitab,2);
265 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
266 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
267 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
268 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
269 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
270 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
271 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
272 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
273 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
275 /* Analytical LJ-PME */
276 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
277 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
278 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
279 exponent = gmx_simd_exp_d(ewcljrsq);
280 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
281 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
282 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
283 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
284 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
285 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
286 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
287 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
288 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
290 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
292 /* Update potential sum for this i atom from the interaction with this j atom. */
293 velec = _mm256_and_pd(velec,cutoff_mask);
294 velecsum = _mm256_add_pd(velecsum,velec);
295 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
296 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
298 fscal = _mm256_add_pd(felec,fvdw);
300 fscal = _mm256_and_pd(fscal,cutoff_mask);
302 /* Calculate temporary vectorial force */
303 tx = _mm256_mul_pd(fscal,dx00);
304 ty = _mm256_mul_pd(fscal,dy00);
305 tz = _mm256_mul_pd(fscal,dz00);
307 /* Update vectorial force */
308 fix0 = _mm256_add_pd(fix0,tx);
309 fiy0 = _mm256_add_pd(fiy0,ty);
310 fiz0 = _mm256_add_pd(fiz0,tz);
312 fjptrA = f+j_coord_offsetA;
313 fjptrB = f+j_coord_offsetB;
314 fjptrC = f+j_coord_offsetC;
315 fjptrD = f+j_coord_offsetD;
316 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
320 /* Inner loop uses 82 flops */
326 /* Get j neighbor index, and coordinate index */
327 jnrlistA = jjnr[jidx];
328 jnrlistB = jjnr[jidx+1];
329 jnrlistC = jjnr[jidx+2];
330 jnrlistD = jjnr[jidx+3];
331 /* Sign of each element will be negative for non-real atoms.
332 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
333 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
335 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
337 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
338 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
339 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
341 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
342 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
343 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
344 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
345 j_coord_offsetA = DIM*jnrA;
346 j_coord_offsetB = DIM*jnrB;
347 j_coord_offsetC = DIM*jnrC;
348 j_coord_offsetD = DIM*jnrD;
350 /* load j atom coordinates */
351 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
352 x+j_coord_offsetC,x+j_coord_offsetD,
355 /* Calculate displacement vector */
356 dx00 = _mm256_sub_pd(ix0,jx0);
357 dy00 = _mm256_sub_pd(iy0,jy0);
358 dz00 = _mm256_sub_pd(iz0,jz0);
360 /* Calculate squared distance and things based on it */
361 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
363 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
365 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
367 /* Load parameters for j particles */
368 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
369 charge+jnrC+0,charge+jnrD+0);
370 vdwjidx0A = 2*vdwtype[jnrA+0];
371 vdwjidx0B = 2*vdwtype[jnrB+0];
372 vdwjidx0C = 2*vdwtype[jnrC+0];
373 vdwjidx0D = 2*vdwtype[jnrD+0];
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 if (gmx_mm256_any_lt(rsq00,rcutoff2))
382 r00 = _mm256_mul_pd(rsq00,rinv00);
383 r00 = _mm256_andnot_pd(dummy_mask,r00);
385 /* Compute parameters for interactions between i and j atoms */
386 qq00 = _mm256_mul_pd(iq0,jq0);
387 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
388 vdwioffsetptr0+vdwjidx0B,
389 vdwioffsetptr0+vdwjidx0C,
390 vdwioffsetptr0+vdwjidx0D,
393 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
394 vdwgridioffsetptr0+vdwjidx0B,
395 vdwgridioffsetptr0+vdwjidx0C,
396 vdwgridioffsetptr0+vdwjidx0D);
398 /* EWALD ELECTROSTATICS */
400 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
401 ewrt = _mm256_mul_pd(r00,ewtabscale);
402 ewitab = _mm256_cvttpd_epi32(ewrt);
403 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
404 ewitab = _mm_slli_epi32(ewitab,2);
405 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
406 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
407 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
408 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
409 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
410 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
411 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
412 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_sub_pd(rinv00,sh_ewald),velec));
413 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
415 /* Analytical LJ-PME */
416 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
417 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
418 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
419 exponent = gmx_simd_exp_d(ewcljrsq);
420 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
421 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
422 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
423 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
424 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
425 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
426 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
427 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
428 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
430 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velec = _mm256_and_pd(velec,cutoff_mask);
434 velec = _mm256_andnot_pd(dummy_mask,velec);
435 velecsum = _mm256_add_pd(velecsum,velec);
436 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
437 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
438 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
440 fscal = _mm256_add_pd(felec,fvdw);
442 fscal = _mm256_and_pd(fscal,cutoff_mask);
444 fscal = _mm256_andnot_pd(dummy_mask,fscal);
446 /* Calculate temporary vectorial force */
447 tx = _mm256_mul_pd(fscal,dx00);
448 ty = _mm256_mul_pd(fscal,dy00);
449 tz = _mm256_mul_pd(fscal,dz00);
451 /* Update vectorial force */
452 fix0 = _mm256_add_pd(fix0,tx);
453 fiy0 = _mm256_add_pd(fiy0,ty);
454 fiz0 = _mm256_add_pd(fiz0,tz);
456 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
457 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
458 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
459 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
460 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
464 /* Inner loop uses 83 flops */
467 /* End of innermost loop */
469 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
470 f+i_coord_offset,fshift+i_shift_offset);
473 /* Update potential energies */
474 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
475 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
477 /* Increment number of inner iterations */
478 inneriter += j_index_end - j_index_start;
480 /* Outer loop uses 9 flops */
483 /* Increment number of outer iterations */
486 /* Update outer/inner flops */
488 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*83);
491 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_avx_256_double
492 * Electrostatics interaction: Ewald
493 * VdW interaction: LJEwald
494 * Geometry: Particle-Particle
495 * Calculate force/pot: Force
498 nb_kernel_ElecEwSh_VdwLJEwSh_GeomP1P1_F_avx_256_double
499 (t_nblist * gmx_restrict nlist,
500 rvec * gmx_restrict xx,
501 rvec * gmx_restrict ff,
502 t_forcerec * gmx_restrict fr,
503 t_mdatoms * gmx_restrict mdatoms,
504 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
505 t_nrnb * gmx_restrict nrnb)
507 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
508 * just 0 for non-waters.
509 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
510 * jnr indices corresponding to data put in the four positions in the SIMD register.
512 int i_shift_offset,i_coord_offset,outeriter,inneriter;
513 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
514 int jnrA,jnrB,jnrC,jnrD;
515 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
516 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
517 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
518 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
520 real *shiftvec,*fshift,*x,*f;
521 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
523 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
524 real * vdwioffsetptr0;
525 real * vdwgridioffsetptr0;
526 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
527 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
528 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
529 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
530 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
533 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
536 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
537 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
540 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
541 __m256d one_half = _mm256_set1_pd(0.5);
542 __m256d minus_one = _mm256_set1_pd(-1.0);
544 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
545 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
547 __m256d dummy_mask,cutoff_mask;
548 __m128 tmpmask0,tmpmask1;
549 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
550 __m256d one = _mm256_set1_pd(1.0);
551 __m256d two = _mm256_set1_pd(2.0);
557 jindex = nlist->jindex;
559 shiftidx = nlist->shift;
561 shiftvec = fr->shift_vec[0];
562 fshift = fr->fshift[0];
563 facel = _mm256_set1_pd(fr->epsfac);
564 charge = mdatoms->chargeA;
565 nvdwtype = fr->ntype;
567 vdwtype = mdatoms->typeA;
568 vdwgridparam = fr->ljpme_c6grid;
569 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
570 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
571 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
573 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
574 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
575 beta2 = _mm256_mul_pd(beta,beta);
576 beta3 = _mm256_mul_pd(beta,beta2);
578 ewtab = fr->ic->tabq_coul_F;
579 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
580 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
582 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
583 rcutoff_scalar = fr->rcoulomb;
584 rcutoff = _mm256_set1_pd(rcutoff_scalar);
585 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
587 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
588 rvdw = _mm256_set1_pd(fr->rvdw);
590 /* Avoid stupid compiler warnings */
591 jnrA = jnrB = jnrC = jnrD = 0;
600 for(iidx=0;iidx<4*DIM;iidx++)
605 /* Start outer loop over neighborlists */
606 for(iidx=0; iidx<nri; iidx++)
608 /* Load shift vector for this list */
609 i_shift_offset = DIM*shiftidx[iidx];
611 /* Load limits for loop over neighbors */
612 j_index_start = jindex[iidx];
613 j_index_end = jindex[iidx+1];
615 /* Get outer coordinate index */
617 i_coord_offset = DIM*inr;
619 /* Load i particle coords and add shift vector */
620 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
622 fix0 = _mm256_setzero_pd();
623 fiy0 = _mm256_setzero_pd();
624 fiz0 = _mm256_setzero_pd();
626 /* Load parameters for i particles */
627 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
628 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
629 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
631 /* Start inner kernel loop */
632 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
635 /* Get j neighbor index, and coordinate index */
640 j_coord_offsetA = DIM*jnrA;
641 j_coord_offsetB = DIM*jnrB;
642 j_coord_offsetC = DIM*jnrC;
643 j_coord_offsetD = DIM*jnrD;
645 /* load j atom coordinates */
646 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
647 x+j_coord_offsetC,x+j_coord_offsetD,
650 /* Calculate displacement vector */
651 dx00 = _mm256_sub_pd(ix0,jx0);
652 dy00 = _mm256_sub_pd(iy0,jy0);
653 dz00 = _mm256_sub_pd(iz0,jz0);
655 /* Calculate squared distance and things based on it */
656 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
658 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
660 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
662 /* Load parameters for j particles */
663 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
664 charge+jnrC+0,charge+jnrD+0);
665 vdwjidx0A = 2*vdwtype[jnrA+0];
666 vdwjidx0B = 2*vdwtype[jnrB+0];
667 vdwjidx0C = 2*vdwtype[jnrC+0];
668 vdwjidx0D = 2*vdwtype[jnrD+0];
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 if (gmx_mm256_any_lt(rsq00,rcutoff2))
677 r00 = _mm256_mul_pd(rsq00,rinv00);
679 /* Compute parameters for interactions between i and j atoms */
680 qq00 = _mm256_mul_pd(iq0,jq0);
681 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
682 vdwioffsetptr0+vdwjidx0B,
683 vdwioffsetptr0+vdwjidx0C,
684 vdwioffsetptr0+vdwjidx0D,
687 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
688 vdwgridioffsetptr0+vdwjidx0B,
689 vdwgridioffsetptr0+vdwjidx0C,
690 vdwgridioffsetptr0+vdwjidx0D);
692 /* EWALD ELECTROSTATICS */
694 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
695 ewrt = _mm256_mul_pd(r00,ewtabscale);
696 ewitab = _mm256_cvttpd_epi32(ewrt);
697 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
698 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
699 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
701 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
702 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
704 /* Analytical LJ-PME */
705 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
706 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
707 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
708 exponent = gmx_simd_exp_d(ewcljrsq);
709 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
710 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
711 /* f6A = 6 * C6grid * (1 - poly) */
712 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
713 /* f6B = C6grid * exponent * beta^6 */
714 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
715 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
716 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
718 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
720 fscal = _mm256_add_pd(felec,fvdw);
722 fscal = _mm256_and_pd(fscal,cutoff_mask);
724 /* Calculate temporary vectorial force */
725 tx = _mm256_mul_pd(fscal,dx00);
726 ty = _mm256_mul_pd(fscal,dy00);
727 tz = _mm256_mul_pd(fscal,dz00);
729 /* Update vectorial force */
730 fix0 = _mm256_add_pd(fix0,tx);
731 fiy0 = _mm256_add_pd(fiy0,ty);
732 fiz0 = _mm256_add_pd(fiz0,tz);
734 fjptrA = f+j_coord_offsetA;
735 fjptrB = f+j_coord_offsetB;
736 fjptrC = f+j_coord_offsetC;
737 fjptrD = f+j_coord_offsetD;
738 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
742 /* Inner loop uses 62 flops */
748 /* Get j neighbor index, and coordinate index */
749 jnrlistA = jjnr[jidx];
750 jnrlistB = jjnr[jidx+1];
751 jnrlistC = jjnr[jidx+2];
752 jnrlistD = jjnr[jidx+3];
753 /* Sign of each element will be negative for non-real atoms.
754 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
755 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
757 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
759 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
760 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
761 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
763 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
764 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
765 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
766 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
767 j_coord_offsetA = DIM*jnrA;
768 j_coord_offsetB = DIM*jnrB;
769 j_coord_offsetC = DIM*jnrC;
770 j_coord_offsetD = DIM*jnrD;
772 /* load j atom coordinates */
773 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
774 x+j_coord_offsetC,x+j_coord_offsetD,
777 /* Calculate displacement vector */
778 dx00 = _mm256_sub_pd(ix0,jx0);
779 dy00 = _mm256_sub_pd(iy0,jy0);
780 dz00 = _mm256_sub_pd(iz0,jz0);
782 /* Calculate squared distance and things based on it */
783 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
785 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
787 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
789 /* Load parameters for j particles */
790 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
791 charge+jnrC+0,charge+jnrD+0);
792 vdwjidx0A = 2*vdwtype[jnrA+0];
793 vdwjidx0B = 2*vdwtype[jnrB+0];
794 vdwjidx0C = 2*vdwtype[jnrC+0];
795 vdwjidx0D = 2*vdwtype[jnrD+0];
797 /**************************
798 * CALCULATE INTERACTIONS *
799 **************************/
801 if (gmx_mm256_any_lt(rsq00,rcutoff2))
804 r00 = _mm256_mul_pd(rsq00,rinv00);
805 r00 = _mm256_andnot_pd(dummy_mask,r00);
807 /* Compute parameters for interactions between i and j atoms */
808 qq00 = _mm256_mul_pd(iq0,jq0);
809 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
810 vdwioffsetptr0+vdwjidx0B,
811 vdwioffsetptr0+vdwjidx0C,
812 vdwioffsetptr0+vdwjidx0D,
815 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
816 vdwgridioffsetptr0+vdwjidx0B,
817 vdwgridioffsetptr0+vdwjidx0C,
818 vdwgridioffsetptr0+vdwjidx0D);
820 /* EWALD ELECTROSTATICS */
822 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
823 ewrt = _mm256_mul_pd(r00,ewtabscale);
824 ewitab = _mm256_cvttpd_epi32(ewrt);
825 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
826 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
827 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
829 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
830 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
832 /* Analytical LJ-PME */
833 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
834 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
835 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
836 exponent = gmx_simd_exp_d(ewcljrsq);
837 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
838 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
839 /* f6A = 6 * C6grid * (1 - poly) */
840 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
841 /* f6B = C6grid * exponent * beta^6 */
842 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
843 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
844 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
846 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
848 fscal = _mm256_add_pd(felec,fvdw);
850 fscal = _mm256_and_pd(fscal,cutoff_mask);
852 fscal = _mm256_andnot_pd(dummy_mask,fscal);
854 /* Calculate temporary vectorial force */
855 tx = _mm256_mul_pd(fscal,dx00);
856 ty = _mm256_mul_pd(fscal,dy00);
857 tz = _mm256_mul_pd(fscal,dz00);
859 /* Update vectorial force */
860 fix0 = _mm256_add_pd(fix0,tx);
861 fiy0 = _mm256_add_pd(fiy0,ty);
862 fiz0 = _mm256_add_pd(fiz0,tz);
864 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
865 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
866 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
867 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
868 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
872 /* Inner loop uses 63 flops */
875 /* End of innermost loop */
877 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
878 f+i_coord_offset,fshift+i_shift_offset);
880 /* Increment number of inner iterations */
881 inneriter += j_index_end - j_index_start;
883 /* Outer loop uses 7 flops */
886 /* Increment number of outer iterations */
889 /* Update outer/inner flops */
891 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*63);