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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
106 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
107 __m256 dummy_mask,cutoff_mask;
108 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
109 __m256 one = _mm256_set1_ps(1.0);
110 __m256 two = _mm256_set1_ps(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm256_set1_ps(fr->epsfac);
123 charge = mdatoms->chargeA;
124 krf = _mm256_set1_ps(fr->ic->k_rf);
125 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
126 crf = _mm256_set1_ps(fr->ic->c_rf);
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
134 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
135 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
136 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
138 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
139 rcutoff_scalar = fr->rcoulomb;
140 rcutoff = _mm256_set1_ps(rcutoff_scalar);
141 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
143 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
144 rvdw = _mm256_set1_ps(fr->rvdw);
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
183 fix0 = _mm256_setzero_ps();
184 fiy0 = _mm256_setzero_ps();
185 fiz0 = _mm256_setzero_ps();
186 fix1 = _mm256_setzero_ps();
187 fiy1 = _mm256_setzero_ps();
188 fiz1 = _mm256_setzero_ps();
189 fix2 = _mm256_setzero_ps();
190 fiy2 = _mm256_setzero_ps();
191 fiz2 = _mm256_setzero_ps();
193 /* Reset potential sums */
194 velecsum = _mm256_setzero_ps();
195 vvdwsum = _mm256_setzero_ps();
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
201 /* Get j neighbor index, and coordinate index */
210 j_coord_offsetA = DIM*jnrA;
211 j_coord_offsetB = DIM*jnrB;
212 j_coord_offsetC = DIM*jnrC;
213 j_coord_offsetD = DIM*jnrD;
214 j_coord_offsetE = DIM*jnrE;
215 j_coord_offsetF = DIM*jnrF;
216 j_coord_offsetG = DIM*jnrG;
217 j_coord_offsetH = DIM*jnrH;
219 /* load j atom coordinates */
220 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
221 x+j_coord_offsetC,x+j_coord_offsetD,
222 x+j_coord_offsetE,x+j_coord_offsetF,
223 x+j_coord_offsetG,x+j_coord_offsetH,
226 /* Calculate displacement vector */
227 dx00 = _mm256_sub_ps(ix0,jx0);
228 dy00 = _mm256_sub_ps(iy0,jy0);
229 dz00 = _mm256_sub_ps(iz0,jz0);
230 dx10 = _mm256_sub_ps(ix1,jx0);
231 dy10 = _mm256_sub_ps(iy1,jy0);
232 dz10 = _mm256_sub_ps(iz1,jz0);
233 dx20 = _mm256_sub_ps(ix2,jx0);
234 dy20 = _mm256_sub_ps(iy2,jy0);
235 dz20 = _mm256_sub_ps(iz2,jz0);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
239 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
240 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
242 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
243 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
244 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
246 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
247 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
248 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
250 /* Load parameters for j particles */
251 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
252 charge+jnrC+0,charge+jnrD+0,
253 charge+jnrE+0,charge+jnrF+0,
254 charge+jnrG+0,charge+jnrH+0);
255 vdwjidx0A = 2*vdwtype[jnrA+0];
256 vdwjidx0B = 2*vdwtype[jnrB+0];
257 vdwjidx0C = 2*vdwtype[jnrC+0];
258 vdwjidx0D = 2*vdwtype[jnrD+0];
259 vdwjidx0E = 2*vdwtype[jnrE+0];
260 vdwjidx0F = 2*vdwtype[jnrF+0];
261 vdwjidx0G = 2*vdwtype[jnrG+0];
262 vdwjidx0H = 2*vdwtype[jnrH+0];
264 fjx0 = _mm256_setzero_ps();
265 fjy0 = _mm256_setzero_ps();
266 fjz0 = _mm256_setzero_ps();
268 /**************************
269 * CALCULATE INTERACTIONS *
270 **************************/
272 if (gmx_mm256_any_lt(rsq00,rcutoff2))
275 /* Compute parameters for interactions between i and j atoms */
276 qq00 = _mm256_mul_ps(iq0,jq0);
277 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
278 vdwioffsetptr0+vdwjidx0B,
279 vdwioffsetptr0+vdwjidx0C,
280 vdwioffsetptr0+vdwjidx0D,
281 vdwioffsetptr0+vdwjidx0E,
282 vdwioffsetptr0+vdwjidx0F,
283 vdwioffsetptr0+vdwjidx0G,
284 vdwioffsetptr0+vdwjidx0H,
287 /* REACTION-FIELD ELECTROSTATICS */
288 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
289 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
291 /* LENNARD-JONES DISPERSION/REPULSION */
293 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
294 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
295 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
296 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
297 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
298 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
300 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
302 /* Update potential sum for this i atom from the interaction with this j atom. */
303 velec = _mm256_and_ps(velec,cutoff_mask);
304 velecsum = _mm256_add_ps(velecsum,velec);
305 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
306 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
308 fscal = _mm256_add_ps(felec,fvdw);
310 fscal = _mm256_and_ps(fscal,cutoff_mask);
312 /* Calculate temporary vectorial force */
313 tx = _mm256_mul_ps(fscal,dx00);
314 ty = _mm256_mul_ps(fscal,dy00);
315 tz = _mm256_mul_ps(fscal,dz00);
317 /* Update vectorial force */
318 fix0 = _mm256_add_ps(fix0,tx);
319 fiy0 = _mm256_add_ps(fiy0,ty);
320 fiz0 = _mm256_add_ps(fiz0,tz);
322 fjx0 = _mm256_add_ps(fjx0,tx);
323 fjy0 = _mm256_add_ps(fjy0,ty);
324 fjz0 = _mm256_add_ps(fjz0,tz);
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 if (gmx_mm256_any_lt(rsq10,rcutoff2))
335 /* Compute parameters for interactions between i and j atoms */
336 qq10 = _mm256_mul_ps(iq1,jq0);
338 /* REACTION-FIELD ELECTROSTATICS */
339 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
340 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
342 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velec = _mm256_and_ps(velec,cutoff_mask);
346 velecsum = _mm256_add_ps(velecsum,velec);
350 fscal = _mm256_and_ps(fscal,cutoff_mask);
352 /* Calculate temporary vectorial force */
353 tx = _mm256_mul_ps(fscal,dx10);
354 ty = _mm256_mul_ps(fscal,dy10);
355 tz = _mm256_mul_ps(fscal,dz10);
357 /* Update vectorial force */
358 fix1 = _mm256_add_ps(fix1,tx);
359 fiy1 = _mm256_add_ps(fiy1,ty);
360 fiz1 = _mm256_add_ps(fiz1,tz);
362 fjx0 = _mm256_add_ps(fjx0,tx);
363 fjy0 = _mm256_add_ps(fjy0,ty);
364 fjz0 = _mm256_add_ps(fjz0,tz);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 if (gmx_mm256_any_lt(rsq20,rcutoff2))
375 /* Compute parameters for interactions between i and j atoms */
376 qq20 = _mm256_mul_ps(iq2,jq0);
378 /* REACTION-FIELD ELECTROSTATICS */
379 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
380 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
382 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velec = _mm256_and_ps(velec,cutoff_mask);
386 velecsum = _mm256_add_ps(velecsum,velec);
390 fscal = _mm256_and_ps(fscal,cutoff_mask);
392 /* Calculate temporary vectorial force */
393 tx = _mm256_mul_ps(fscal,dx20);
394 ty = _mm256_mul_ps(fscal,dy20);
395 tz = _mm256_mul_ps(fscal,dz20);
397 /* Update vectorial force */
398 fix2 = _mm256_add_ps(fix2,tx);
399 fiy2 = _mm256_add_ps(fiy2,ty);
400 fiz2 = _mm256_add_ps(fiz2,tz);
402 fjx0 = _mm256_add_ps(fjx0,tx);
403 fjy0 = _mm256_add_ps(fjy0,ty);
404 fjz0 = _mm256_add_ps(fjz0,tz);
408 fjptrA = f+j_coord_offsetA;
409 fjptrB = f+j_coord_offsetB;
410 fjptrC = f+j_coord_offsetC;
411 fjptrD = f+j_coord_offsetD;
412 fjptrE = f+j_coord_offsetE;
413 fjptrF = f+j_coord_offsetF;
414 fjptrG = f+j_coord_offsetG;
415 fjptrH = f+j_coord_offsetH;
417 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
419 /* Inner loop uses 129 flops */
425 /* Get j neighbor index, and coordinate index */
426 jnrlistA = jjnr[jidx];
427 jnrlistB = jjnr[jidx+1];
428 jnrlistC = jjnr[jidx+2];
429 jnrlistD = jjnr[jidx+3];
430 jnrlistE = jjnr[jidx+4];
431 jnrlistF = jjnr[jidx+5];
432 jnrlistG = jjnr[jidx+6];
433 jnrlistH = jjnr[jidx+7];
434 /* Sign of each element will be negative for non-real atoms.
435 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
436 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
438 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
439 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
441 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
442 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
443 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
444 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
445 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
446 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
447 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
448 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
449 j_coord_offsetA = DIM*jnrA;
450 j_coord_offsetB = DIM*jnrB;
451 j_coord_offsetC = DIM*jnrC;
452 j_coord_offsetD = DIM*jnrD;
453 j_coord_offsetE = DIM*jnrE;
454 j_coord_offsetF = DIM*jnrF;
455 j_coord_offsetG = DIM*jnrG;
456 j_coord_offsetH = DIM*jnrH;
458 /* load j atom coordinates */
459 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
460 x+j_coord_offsetC,x+j_coord_offsetD,
461 x+j_coord_offsetE,x+j_coord_offsetF,
462 x+j_coord_offsetG,x+j_coord_offsetH,
465 /* Calculate displacement vector */
466 dx00 = _mm256_sub_ps(ix0,jx0);
467 dy00 = _mm256_sub_ps(iy0,jy0);
468 dz00 = _mm256_sub_ps(iz0,jz0);
469 dx10 = _mm256_sub_ps(ix1,jx0);
470 dy10 = _mm256_sub_ps(iy1,jy0);
471 dz10 = _mm256_sub_ps(iz1,jz0);
472 dx20 = _mm256_sub_ps(ix2,jx0);
473 dy20 = _mm256_sub_ps(iy2,jy0);
474 dz20 = _mm256_sub_ps(iz2,jz0);
476 /* Calculate squared distance and things based on it */
477 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
478 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
479 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
481 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
482 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
483 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
485 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
486 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
487 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
489 /* Load parameters for j particles */
490 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
491 charge+jnrC+0,charge+jnrD+0,
492 charge+jnrE+0,charge+jnrF+0,
493 charge+jnrG+0,charge+jnrH+0);
494 vdwjidx0A = 2*vdwtype[jnrA+0];
495 vdwjidx0B = 2*vdwtype[jnrB+0];
496 vdwjidx0C = 2*vdwtype[jnrC+0];
497 vdwjidx0D = 2*vdwtype[jnrD+0];
498 vdwjidx0E = 2*vdwtype[jnrE+0];
499 vdwjidx0F = 2*vdwtype[jnrF+0];
500 vdwjidx0G = 2*vdwtype[jnrG+0];
501 vdwjidx0H = 2*vdwtype[jnrH+0];
503 fjx0 = _mm256_setzero_ps();
504 fjy0 = _mm256_setzero_ps();
505 fjz0 = _mm256_setzero_ps();
507 /**************************
508 * CALCULATE INTERACTIONS *
509 **************************/
511 if (gmx_mm256_any_lt(rsq00,rcutoff2))
514 /* Compute parameters for interactions between i and j atoms */
515 qq00 = _mm256_mul_ps(iq0,jq0);
516 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
517 vdwioffsetptr0+vdwjidx0B,
518 vdwioffsetptr0+vdwjidx0C,
519 vdwioffsetptr0+vdwjidx0D,
520 vdwioffsetptr0+vdwjidx0E,
521 vdwioffsetptr0+vdwjidx0F,
522 vdwioffsetptr0+vdwjidx0G,
523 vdwioffsetptr0+vdwjidx0H,
526 /* REACTION-FIELD ELECTROSTATICS */
527 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
528 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
530 /* LENNARD-JONES DISPERSION/REPULSION */
532 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
533 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
534 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
535 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
536 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
537 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
539 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _mm256_and_ps(velec,cutoff_mask);
543 velec = _mm256_andnot_ps(dummy_mask,velec);
544 velecsum = _mm256_add_ps(velecsum,velec);
545 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
546 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
547 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
549 fscal = _mm256_add_ps(felec,fvdw);
551 fscal = _mm256_and_ps(fscal,cutoff_mask);
553 fscal = _mm256_andnot_ps(dummy_mask,fscal);
555 /* Calculate temporary vectorial force */
556 tx = _mm256_mul_ps(fscal,dx00);
557 ty = _mm256_mul_ps(fscal,dy00);
558 tz = _mm256_mul_ps(fscal,dz00);
560 /* Update vectorial force */
561 fix0 = _mm256_add_ps(fix0,tx);
562 fiy0 = _mm256_add_ps(fiy0,ty);
563 fiz0 = _mm256_add_ps(fiz0,tz);
565 fjx0 = _mm256_add_ps(fjx0,tx);
566 fjy0 = _mm256_add_ps(fjy0,ty);
567 fjz0 = _mm256_add_ps(fjz0,tz);
571 /**************************
572 * CALCULATE INTERACTIONS *
573 **************************/
575 if (gmx_mm256_any_lt(rsq10,rcutoff2))
578 /* Compute parameters for interactions between i and j atoms */
579 qq10 = _mm256_mul_ps(iq1,jq0);
581 /* REACTION-FIELD ELECTROSTATICS */
582 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
583 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
585 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
587 /* Update potential sum for this i atom from the interaction with this j atom. */
588 velec = _mm256_and_ps(velec,cutoff_mask);
589 velec = _mm256_andnot_ps(dummy_mask,velec);
590 velecsum = _mm256_add_ps(velecsum,velec);
594 fscal = _mm256_and_ps(fscal,cutoff_mask);
596 fscal = _mm256_andnot_ps(dummy_mask,fscal);
598 /* Calculate temporary vectorial force */
599 tx = _mm256_mul_ps(fscal,dx10);
600 ty = _mm256_mul_ps(fscal,dy10);
601 tz = _mm256_mul_ps(fscal,dz10);
603 /* Update vectorial force */
604 fix1 = _mm256_add_ps(fix1,tx);
605 fiy1 = _mm256_add_ps(fiy1,ty);
606 fiz1 = _mm256_add_ps(fiz1,tz);
608 fjx0 = _mm256_add_ps(fjx0,tx);
609 fjy0 = _mm256_add_ps(fjy0,ty);
610 fjz0 = _mm256_add_ps(fjz0,tz);
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 if (gmx_mm256_any_lt(rsq20,rcutoff2))
621 /* Compute parameters for interactions between i and j atoms */
622 qq20 = _mm256_mul_ps(iq2,jq0);
624 /* REACTION-FIELD ELECTROSTATICS */
625 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
626 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
628 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velec = _mm256_and_ps(velec,cutoff_mask);
632 velec = _mm256_andnot_ps(dummy_mask,velec);
633 velecsum = _mm256_add_ps(velecsum,velec);
637 fscal = _mm256_and_ps(fscal,cutoff_mask);
639 fscal = _mm256_andnot_ps(dummy_mask,fscal);
641 /* Calculate temporary vectorial force */
642 tx = _mm256_mul_ps(fscal,dx20);
643 ty = _mm256_mul_ps(fscal,dy20);
644 tz = _mm256_mul_ps(fscal,dz20);
646 /* Update vectorial force */
647 fix2 = _mm256_add_ps(fix2,tx);
648 fiy2 = _mm256_add_ps(fiy2,ty);
649 fiz2 = _mm256_add_ps(fiz2,tz);
651 fjx0 = _mm256_add_ps(fjx0,tx);
652 fjy0 = _mm256_add_ps(fjy0,ty);
653 fjz0 = _mm256_add_ps(fjz0,tz);
657 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
658 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
659 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
660 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
661 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
662 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
663 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
664 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
666 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
668 /* Inner loop uses 129 flops */
671 /* End of innermost loop */
673 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
674 f+i_coord_offset,fshift+i_shift_offset);
677 /* Update potential energies */
678 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
679 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
681 /* Increment number of inner iterations */
682 inneriter += j_index_end - j_index_start;
684 /* Outer loop uses 20 flops */
687 /* Increment number of outer iterations */
690 /* Update outer/inner flops */
692 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*129);
695 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_single
696 * Electrostatics interaction: ReactionField
697 * VdW interaction: LennardJones
698 * Geometry: Water3-Particle
699 * Calculate force/pot: Force
702 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_avx_256_single
703 (t_nblist * gmx_restrict nlist,
704 rvec * gmx_restrict xx,
705 rvec * gmx_restrict ff,
706 t_forcerec * gmx_restrict fr,
707 t_mdatoms * gmx_restrict mdatoms,
708 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
709 t_nrnb * gmx_restrict nrnb)
711 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
712 * just 0 for non-waters.
713 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
714 * jnr indices corresponding to data put in the four positions in the SIMD register.
716 int i_shift_offset,i_coord_offset,outeriter,inneriter;
717 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
718 int jnrA,jnrB,jnrC,jnrD;
719 int jnrE,jnrF,jnrG,jnrH;
720 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
721 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
722 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
723 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
724 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
726 real *shiftvec,*fshift,*x,*f;
727 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
729 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
730 real * vdwioffsetptr0;
731 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
732 real * vdwioffsetptr1;
733 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
734 real * vdwioffsetptr2;
735 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
736 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
737 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
738 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
739 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
740 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
741 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
744 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
747 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
748 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
749 __m256 dummy_mask,cutoff_mask;
750 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
751 __m256 one = _mm256_set1_ps(1.0);
752 __m256 two = _mm256_set1_ps(2.0);
758 jindex = nlist->jindex;
760 shiftidx = nlist->shift;
762 shiftvec = fr->shift_vec[0];
763 fshift = fr->fshift[0];
764 facel = _mm256_set1_ps(fr->epsfac);
765 charge = mdatoms->chargeA;
766 krf = _mm256_set1_ps(fr->ic->k_rf);
767 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
768 crf = _mm256_set1_ps(fr->ic->c_rf);
769 nvdwtype = fr->ntype;
771 vdwtype = mdatoms->typeA;
773 /* Setup water-specific parameters */
774 inr = nlist->iinr[0];
775 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
776 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
777 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
778 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
780 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
781 rcutoff_scalar = fr->rcoulomb;
782 rcutoff = _mm256_set1_ps(rcutoff_scalar);
783 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
785 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
786 rvdw = _mm256_set1_ps(fr->rvdw);
788 /* Avoid stupid compiler warnings */
789 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
802 for(iidx=0;iidx<4*DIM;iidx++)
807 /* Start outer loop over neighborlists */
808 for(iidx=0; iidx<nri; iidx++)
810 /* Load shift vector for this list */
811 i_shift_offset = DIM*shiftidx[iidx];
813 /* Load limits for loop over neighbors */
814 j_index_start = jindex[iidx];
815 j_index_end = jindex[iidx+1];
817 /* Get outer coordinate index */
819 i_coord_offset = DIM*inr;
821 /* Load i particle coords and add shift vector */
822 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
823 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
825 fix0 = _mm256_setzero_ps();
826 fiy0 = _mm256_setzero_ps();
827 fiz0 = _mm256_setzero_ps();
828 fix1 = _mm256_setzero_ps();
829 fiy1 = _mm256_setzero_ps();
830 fiz1 = _mm256_setzero_ps();
831 fix2 = _mm256_setzero_ps();
832 fiy2 = _mm256_setzero_ps();
833 fiz2 = _mm256_setzero_ps();
835 /* Start inner kernel loop */
836 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
839 /* Get j neighbor index, and coordinate index */
848 j_coord_offsetA = DIM*jnrA;
849 j_coord_offsetB = DIM*jnrB;
850 j_coord_offsetC = DIM*jnrC;
851 j_coord_offsetD = DIM*jnrD;
852 j_coord_offsetE = DIM*jnrE;
853 j_coord_offsetF = DIM*jnrF;
854 j_coord_offsetG = DIM*jnrG;
855 j_coord_offsetH = DIM*jnrH;
857 /* load j atom coordinates */
858 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
859 x+j_coord_offsetC,x+j_coord_offsetD,
860 x+j_coord_offsetE,x+j_coord_offsetF,
861 x+j_coord_offsetG,x+j_coord_offsetH,
864 /* Calculate displacement vector */
865 dx00 = _mm256_sub_ps(ix0,jx0);
866 dy00 = _mm256_sub_ps(iy0,jy0);
867 dz00 = _mm256_sub_ps(iz0,jz0);
868 dx10 = _mm256_sub_ps(ix1,jx0);
869 dy10 = _mm256_sub_ps(iy1,jy0);
870 dz10 = _mm256_sub_ps(iz1,jz0);
871 dx20 = _mm256_sub_ps(ix2,jx0);
872 dy20 = _mm256_sub_ps(iy2,jy0);
873 dz20 = _mm256_sub_ps(iz2,jz0);
875 /* Calculate squared distance and things based on it */
876 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
877 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
878 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
880 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
881 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
882 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
884 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
885 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
886 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
888 /* Load parameters for j particles */
889 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
890 charge+jnrC+0,charge+jnrD+0,
891 charge+jnrE+0,charge+jnrF+0,
892 charge+jnrG+0,charge+jnrH+0);
893 vdwjidx0A = 2*vdwtype[jnrA+0];
894 vdwjidx0B = 2*vdwtype[jnrB+0];
895 vdwjidx0C = 2*vdwtype[jnrC+0];
896 vdwjidx0D = 2*vdwtype[jnrD+0];
897 vdwjidx0E = 2*vdwtype[jnrE+0];
898 vdwjidx0F = 2*vdwtype[jnrF+0];
899 vdwjidx0G = 2*vdwtype[jnrG+0];
900 vdwjidx0H = 2*vdwtype[jnrH+0];
902 fjx0 = _mm256_setzero_ps();
903 fjy0 = _mm256_setzero_ps();
904 fjz0 = _mm256_setzero_ps();
906 /**************************
907 * CALCULATE INTERACTIONS *
908 **************************/
910 if (gmx_mm256_any_lt(rsq00,rcutoff2))
913 /* Compute parameters for interactions between i and j atoms */
914 qq00 = _mm256_mul_ps(iq0,jq0);
915 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
916 vdwioffsetptr0+vdwjidx0B,
917 vdwioffsetptr0+vdwjidx0C,
918 vdwioffsetptr0+vdwjidx0D,
919 vdwioffsetptr0+vdwjidx0E,
920 vdwioffsetptr0+vdwjidx0F,
921 vdwioffsetptr0+vdwjidx0G,
922 vdwioffsetptr0+vdwjidx0H,
925 /* REACTION-FIELD ELECTROSTATICS */
926 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
928 /* LENNARD-JONES DISPERSION/REPULSION */
930 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
931 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
933 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
935 fscal = _mm256_add_ps(felec,fvdw);
937 fscal = _mm256_and_ps(fscal,cutoff_mask);
939 /* Calculate temporary vectorial force */
940 tx = _mm256_mul_ps(fscal,dx00);
941 ty = _mm256_mul_ps(fscal,dy00);
942 tz = _mm256_mul_ps(fscal,dz00);
944 /* Update vectorial force */
945 fix0 = _mm256_add_ps(fix0,tx);
946 fiy0 = _mm256_add_ps(fiy0,ty);
947 fiz0 = _mm256_add_ps(fiz0,tz);
949 fjx0 = _mm256_add_ps(fjx0,tx);
950 fjy0 = _mm256_add_ps(fjy0,ty);
951 fjz0 = _mm256_add_ps(fjz0,tz);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 if (gmx_mm256_any_lt(rsq10,rcutoff2))
962 /* Compute parameters for interactions between i and j atoms */
963 qq10 = _mm256_mul_ps(iq1,jq0);
965 /* REACTION-FIELD ELECTROSTATICS */
966 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
968 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
972 fscal = _mm256_and_ps(fscal,cutoff_mask);
974 /* Calculate temporary vectorial force */
975 tx = _mm256_mul_ps(fscal,dx10);
976 ty = _mm256_mul_ps(fscal,dy10);
977 tz = _mm256_mul_ps(fscal,dz10);
979 /* Update vectorial force */
980 fix1 = _mm256_add_ps(fix1,tx);
981 fiy1 = _mm256_add_ps(fiy1,ty);
982 fiz1 = _mm256_add_ps(fiz1,tz);
984 fjx0 = _mm256_add_ps(fjx0,tx);
985 fjy0 = _mm256_add_ps(fjy0,ty);
986 fjz0 = _mm256_add_ps(fjz0,tz);
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
994 if (gmx_mm256_any_lt(rsq20,rcutoff2))
997 /* Compute parameters for interactions between i and j atoms */
998 qq20 = _mm256_mul_ps(iq2,jq0);
1000 /* REACTION-FIELD ELECTROSTATICS */
1001 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1003 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1007 fscal = _mm256_and_ps(fscal,cutoff_mask);
1009 /* Calculate temporary vectorial force */
1010 tx = _mm256_mul_ps(fscal,dx20);
1011 ty = _mm256_mul_ps(fscal,dy20);
1012 tz = _mm256_mul_ps(fscal,dz20);
1014 /* Update vectorial force */
1015 fix2 = _mm256_add_ps(fix2,tx);
1016 fiy2 = _mm256_add_ps(fiy2,ty);
1017 fiz2 = _mm256_add_ps(fiz2,tz);
1019 fjx0 = _mm256_add_ps(fjx0,tx);
1020 fjy0 = _mm256_add_ps(fjy0,ty);
1021 fjz0 = _mm256_add_ps(fjz0,tz);
1025 fjptrA = f+j_coord_offsetA;
1026 fjptrB = f+j_coord_offsetB;
1027 fjptrC = f+j_coord_offsetC;
1028 fjptrD = f+j_coord_offsetD;
1029 fjptrE = f+j_coord_offsetE;
1030 fjptrF = f+j_coord_offsetF;
1031 fjptrG = f+j_coord_offsetG;
1032 fjptrH = f+j_coord_offsetH;
1034 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1036 /* Inner loop uses 100 flops */
1039 if(jidx<j_index_end)
1042 /* Get j neighbor index, and coordinate index */
1043 jnrlistA = jjnr[jidx];
1044 jnrlistB = jjnr[jidx+1];
1045 jnrlistC = jjnr[jidx+2];
1046 jnrlistD = jjnr[jidx+3];
1047 jnrlistE = jjnr[jidx+4];
1048 jnrlistF = jjnr[jidx+5];
1049 jnrlistG = jjnr[jidx+6];
1050 jnrlistH = jjnr[jidx+7];
1051 /* Sign of each element will be negative for non-real atoms.
1052 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1053 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1055 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1056 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1058 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1059 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1060 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1061 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1062 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1063 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1064 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1065 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1066 j_coord_offsetA = DIM*jnrA;
1067 j_coord_offsetB = DIM*jnrB;
1068 j_coord_offsetC = DIM*jnrC;
1069 j_coord_offsetD = DIM*jnrD;
1070 j_coord_offsetE = DIM*jnrE;
1071 j_coord_offsetF = DIM*jnrF;
1072 j_coord_offsetG = DIM*jnrG;
1073 j_coord_offsetH = DIM*jnrH;
1075 /* load j atom coordinates */
1076 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1077 x+j_coord_offsetC,x+j_coord_offsetD,
1078 x+j_coord_offsetE,x+j_coord_offsetF,
1079 x+j_coord_offsetG,x+j_coord_offsetH,
1082 /* Calculate displacement vector */
1083 dx00 = _mm256_sub_ps(ix0,jx0);
1084 dy00 = _mm256_sub_ps(iy0,jy0);
1085 dz00 = _mm256_sub_ps(iz0,jz0);
1086 dx10 = _mm256_sub_ps(ix1,jx0);
1087 dy10 = _mm256_sub_ps(iy1,jy0);
1088 dz10 = _mm256_sub_ps(iz1,jz0);
1089 dx20 = _mm256_sub_ps(ix2,jx0);
1090 dy20 = _mm256_sub_ps(iy2,jy0);
1091 dz20 = _mm256_sub_ps(iz2,jz0);
1093 /* Calculate squared distance and things based on it */
1094 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1095 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1096 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1098 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1099 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1100 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1102 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1103 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1104 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1106 /* Load parameters for j particles */
1107 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1108 charge+jnrC+0,charge+jnrD+0,
1109 charge+jnrE+0,charge+jnrF+0,
1110 charge+jnrG+0,charge+jnrH+0);
1111 vdwjidx0A = 2*vdwtype[jnrA+0];
1112 vdwjidx0B = 2*vdwtype[jnrB+0];
1113 vdwjidx0C = 2*vdwtype[jnrC+0];
1114 vdwjidx0D = 2*vdwtype[jnrD+0];
1115 vdwjidx0E = 2*vdwtype[jnrE+0];
1116 vdwjidx0F = 2*vdwtype[jnrF+0];
1117 vdwjidx0G = 2*vdwtype[jnrG+0];
1118 vdwjidx0H = 2*vdwtype[jnrH+0];
1120 fjx0 = _mm256_setzero_ps();
1121 fjy0 = _mm256_setzero_ps();
1122 fjz0 = _mm256_setzero_ps();
1124 /**************************
1125 * CALCULATE INTERACTIONS *
1126 **************************/
1128 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1131 /* Compute parameters for interactions between i and j atoms */
1132 qq00 = _mm256_mul_ps(iq0,jq0);
1133 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1134 vdwioffsetptr0+vdwjidx0B,
1135 vdwioffsetptr0+vdwjidx0C,
1136 vdwioffsetptr0+vdwjidx0D,
1137 vdwioffsetptr0+vdwjidx0E,
1138 vdwioffsetptr0+vdwjidx0F,
1139 vdwioffsetptr0+vdwjidx0G,
1140 vdwioffsetptr0+vdwjidx0H,
1143 /* REACTION-FIELD ELECTROSTATICS */
1144 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1146 /* LENNARD-JONES DISPERSION/REPULSION */
1148 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1149 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1151 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1153 fscal = _mm256_add_ps(felec,fvdw);
1155 fscal = _mm256_and_ps(fscal,cutoff_mask);
1157 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1159 /* Calculate temporary vectorial force */
1160 tx = _mm256_mul_ps(fscal,dx00);
1161 ty = _mm256_mul_ps(fscal,dy00);
1162 tz = _mm256_mul_ps(fscal,dz00);
1164 /* Update vectorial force */
1165 fix0 = _mm256_add_ps(fix0,tx);
1166 fiy0 = _mm256_add_ps(fiy0,ty);
1167 fiz0 = _mm256_add_ps(fiz0,tz);
1169 fjx0 = _mm256_add_ps(fjx0,tx);
1170 fjy0 = _mm256_add_ps(fjy0,ty);
1171 fjz0 = _mm256_add_ps(fjz0,tz);
1175 /**************************
1176 * CALCULATE INTERACTIONS *
1177 **************************/
1179 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1182 /* Compute parameters for interactions between i and j atoms */
1183 qq10 = _mm256_mul_ps(iq1,jq0);
1185 /* REACTION-FIELD ELECTROSTATICS */
1186 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1188 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1192 fscal = _mm256_and_ps(fscal,cutoff_mask);
1194 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1196 /* Calculate temporary vectorial force */
1197 tx = _mm256_mul_ps(fscal,dx10);
1198 ty = _mm256_mul_ps(fscal,dy10);
1199 tz = _mm256_mul_ps(fscal,dz10);
1201 /* Update vectorial force */
1202 fix1 = _mm256_add_ps(fix1,tx);
1203 fiy1 = _mm256_add_ps(fiy1,ty);
1204 fiz1 = _mm256_add_ps(fiz1,tz);
1206 fjx0 = _mm256_add_ps(fjx0,tx);
1207 fjy0 = _mm256_add_ps(fjy0,ty);
1208 fjz0 = _mm256_add_ps(fjz0,tz);
1212 /**************************
1213 * CALCULATE INTERACTIONS *
1214 **************************/
1216 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1219 /* Compute parameters for interactions between i and j atoms */
1220 qq20 = _mm256_mul_ps(iq2,jq0);
1222 /* REACTION-FIELD ELECTROSTATICS */
1223 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1225 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1229 fscal = _mm256_and_ps(fscal,cutoff_mask);
1231 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1233 /* Calculate temporary vectorial force */
1234 tx = _mm256_mul_ps(fscal,dx20);
1235 ty = _mm256_mul_ps(fscal,dy20);
1236 tz = _mm256_mul_ps(fscal,dz20);
1238 /* Update vectorial force */
1239 fix2 = _mm256_add_ps(fix2,tx);
1240 fiy2 = _mm256_add_ps(fiy2,ty);
1241 fiz2 = _mm256_add_ps(fiz2,tz);
1243 fjx0 = _mm256_add_ps(fjx0,tx);
1244 fjy0 = _mm256_add_ps(fjy0,ty);
1245 fjz0 = _mm256_add_ps(fjz0,tz);
1249 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1250 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1251 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1252 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1253 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1254 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1255 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1256 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1258 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1260 /* Inner loop uses 100 flops */
1263 /* End of innermost loop */
1265 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1266 f+i_coord_offset,fshift+i_shift_offset);
1268 /* Increment number of inner iterations */
1269 inneriter += j_index_end - j_index_start;
1271 /* Outer loop uses 18 flops */
1274 /* Increment number of outer iterations */
1277 /* Update outer/inner flops */
1279 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);