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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 "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_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_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 * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
93 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
95 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
97 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
99 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
100 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
101 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
102 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
103 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
104 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
105 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
106 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
107 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
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 krf = _mm256_set1_pd(fr->ic->k_rf);
128 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
129 crf = _mm256_set1_pd(fr->ic->c_rf);
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
134 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
135 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
137 jq1 = _mm256_set1_pd(charge[inr+1]);
138 jq2 = _mm256_set1_pd(charge[inr+2]);
139 jq3 = _mm256_set1_pd(charge[inr+3]);
140 qq11 = _mm256_mul_pd(iq1,jq1);
141 qq12 = _mm256_mul_pd(iq1,jq2);
142 qq13 = _mm256_mul_pd(iq1,jq3);
143 qq21 = _mm256_mul_pd(iq2,jq1);
144 qq22 = _mm256_mul_pd(iq2,jq2);
145 qq23 = _mm256_mul_pd(iq2,jq3);
146 qq31 = _mm256_mul_pd(iq3,jq1);
147 qq32 = _mm256_mul_pd(iq3,jq2);
148 qq33 = _mm256_mul_pd(iq3,jq3);
150 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
151 rcutoff_scalar = fr->rcoulomb;
152 rcutoff = _mm256_set1_pd(rcutoff_scalar);
153 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
155 /* Avoid stupid compiler warnings */
156 jnrA = jnrB = jnrC = jnrD = 0;
165 for(iidx=0;iidx<4*DIM;iidx++)
170 /* Start outer loop over neighborlists */
171 for(iidx=0; iidx<nri; iidx++)
173 /* Load shift vector for this list */
174 i_shift_offset = DIM*shiftidx[iidx];
176 /* Load limits for loop over neighbors */
177 j_index_start = jindex[iidx];
178 j_index_end = jindex[iidx+1];
180 /* Get outer coordinate index */
182 i_coord_offset = DIM*inr;
184 /* Load i particle coords and add shift vector */
185 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
186 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
188 fix1 = _mm256_setzero_pd();
189 fiy1 = _mm256_setzero_pd();
190 fiz1 = _mm256_setzero_pd();
191 fix2 = _mm256_setzero_pd();
192 fiy2 = _mm256_setzero_pd();
193 fiz2 = _mm256_setzero_pd();
194 fix3 = _mm256_setzero_pd();
195 fiy3 = _mm256_setzero_pd();
196 fiz3 = _mm256_setzero_pd();
198 /* Reset potential sums */
199 velecsum = _mm256_setzero_pd();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
205 /* 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;
215 /* load j atom coordinates */
216 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
217 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
218 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
220 /* Calculate displacement vector */
221 dx11 = _mm256_sub_pd(ix1,jx1);
222 dy11 = _mm256_sub_pd(iy1,jy1);
223 dz11 = _mm256_sub_pd(iz1,jz1);
224 dx12 = _mm256_sub_pd(ix1,jx2);
225 dy12 = _mm256_sub_pd(iy1,jy2);
226 dz12 = _mm256_sub_pd(iz1,jz2);
227 dx13 = _mm256_sub_pd(ix1,jx3);
228 dy13 = _mm256_sub_pd(iy1,jy3);
229 dz13 = _mm256_sub_pd(iz1,jz3);
230 dx21 = _mm256_sub_pd(ix2,jx1);
231 dy21 = _mm256_sub_pd(iy2,jy1);
232 dz21 = _mm256_sub_pd(iz2,jz1);
233 dx22 = _mm256_sub_pd(ix2,jx2);
234 dy22 = _mm256_sub_pd(iy2,jy2);
235 dz22 = _mm256_sub_pd(iz2,jz2);
236 dx23 = _mm256_sub_pd(ix2,jx3);
237 dy23 = _mm256_sub_pd(iy2,jy3);
238 dz23 = _mm256_sub_pd(iz2,jz3);
239 dx31 = _mm256_sub_pd(ix3,jx1);
240 dy31 = _mm256_sub_pd(iy3,jy1);
241 dz31 = _mm256_sub_pd(iz3,jz1);
242 dx32 = _mm256_sub_pd(ix3,jx2);
243 dy32 = _mm256_sub_pd(iy3,jy2);
244 dz32 = _mm256_sub_pd(iz3,jz2);
245 dx33 = _mm256_sub_pd(ix3,jx3);
246 dy33 = _mm256_sub_pd(iy3,jy3);
247 dz33 = _mm256_sub_pd(iz3,jz3);
249 /* Calculate squared distance and things based on it */
250 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
251 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
252 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
253 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
254 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
255 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
256 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
257 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
258 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
260 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
261 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
262 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
263 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
264 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
265 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
266 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
267 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
268 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
270 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
271 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
272 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
273 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
274 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
275 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
276 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
277 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
278 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
280 fjx1 = _mm256_setzero_pd();
281 fjy1 = _mm256_setzero_pd();
282 fjz1 = _mm256_setzero_pd();
283 fjx2 = _mm256_setzero_pd();
284 fjy2 = _mm256_setzero_pd();
285 fjz2 = _mm256_setzero_pd();
286 fjx3 = _mm256_setzero_pd();
287 fjy3 = _mm256_setzero_pd();
288 fjz3 = _mm256_setzero_pd();
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 if (gmx_mm256_any_lt(rsq11,rcutoff2))
297 /* REACTION-FIELD ELECTROSTATICS */
298 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
299 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
301 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velec = _mm256_and_pd(velec,cutoff_mask);
305 velecsum = _mm256_add_pd(velecsum,velec);
309 fscal = _mm256_and_pd(fscal,cutoff_mask);
311 /* Calculate temporary vectorial force */
312 tx = _mm256_mul_pd(fscal,dx11);
313 ty = _mm256_mul_pd(fscal,dy11);
314 tz = _mm256_mul_pd(fscal,dz11);
316 /* Update vectorial force */
317 fix1 = _mm256_add_pd(fix1,tx);
318 fiy1 = _mm256_add_pd(fiy1,ty);
319 fiz1 = _mm256_add_pd(fiz1,tz);
321 fjx1 = _mm256_add_pd(fjx1,tx);
322 fjy1 = _mm256_add_pd(fjy1,ty);
323 fjz1 = _mm256_add_pd(fjz1,tz);
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 if (gmx_mm256_any_lt(rsq12,rcutoff2))
334 /* REACTION-FIELD ELECTROSTATICS */
335 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
336 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
338 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velec = _mm256_and_pd(velec,cutoff_mask);
342 velecsum = _mm256_add_pd(velecsum,velec);
346 fscal = _mm256_and_pd(fscal,cutoff_mask);
348 /* Calculate temporary vectorial force */
349 tx = _mm256_mul_pd(fscal,dx12);
350 ty = _mm256_mul_pd(fscal,dy12);
351 tz = _mm256_mul_pd(fscal,dz12);
353 /* Update vectorial force */
354 fix1 = _mm256_add_pd(fix1,tx);
355 fiy1 = _mm256_add_pd(fiy1,ty);
356 fiz1 = _mm256_add_pd(fiz1,tz);
358 fjx2 = _mm256_add_pd(fjx2,tx);
359 fjy2 = _mm256_add_pd(fjy2,ty);
360 fjz2 = _mm256_add_pd(fjz2,tz);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 if (gmx_mm256_any_lt(rsq13,rcutoff2))
371 /* REACTION-FIELD ELECTROSTATICS */
372 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
373 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
375 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velec = _mm256_and_pd(velec,cutoff_mask);
379 velecsum = _mm256_add_pd(velecsum,velec);
383 fscal = _mm256_and_pd(fscal,cutoff_mask);
385 /* Calculate temporary vectorial force */
386 tx = _mm256_mul_pd(fscal,dx13);
387 ty = _mm256_mul_pd(fscal,dy13);
388 tz = _mm256_mul_pd(fscal,dz13);
390 /* Update vectorial force */
391 fix1 = _mm256_add_pd(fix1,tx);
392 fiy1 = _mm256_add_pd(fiy1,ty);
393 fiz1 = _mm256_add_pd(fiz1,tz);
395 fjx3 = _mm256_add_pd(fjx3,tx);
396 fjy3 = _mm256_add_pd(fjy3,ty);
397 fjz3 = _mm256_add_pd(fjz3,tz);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 if (gmx_mm256_any_lt(rsq21,rcutoff2))
408 /* REACTION-FIELD ELECTROSTATICS */
409 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
410 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
412 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velec = _mm256_and_pd(velec,cutoff_mask);
416 velecsum = _mm256_add_pd(velecsum,velec);
420 fscal = _mm256_and_pd(fscal,cutoff_mask);
422 /* Calculate temporary vectorial force */
423 tx = _mm256_mul_pd(fscal,dx21);
424 ty = _mm256_mul_pd(fscal,dy21);
425 tz = _mm256_mul_pd(fscal,dz21);
427 /* Update vectorial force */
428 fix2 = _mm256_add_pd(fix2,tx);
429 fiy2 = _mm256_add_pd(fiy2,ty);
430 fiz2 = _mm256_add_pd(fiz2,tz);
432 fjx1 = _mm256_add_pd(fjx1,tx);
433 fjy1 = _mm256_add_pd(fjy1,ty);
434 fjz1 = _mm256_add_pd(fjz1,tz);
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 if (gmx_mm256_any_lt(rsq22,rcutoff2))
445 /* REACTION-FIELD ELECTROSTATICS */
446 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
447 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
449 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velec = _mm256_and_pd(velec,cutoff_mask);
453 velecsum = _mm256_add_pd(velecsum,velec);
457 fscal = _mm256_and_pd(fscal,cutoff_mask);
459 /* Calculate temporary vectorial force */
460 tx = _mm256_mul_pd(fscal,dx22);
461 ty = _mm256_mul_pd(fscal,dy22);
462 tz = _mm256_mul_pd(fscal,dz22);
464 /* Update vectorial force */
465 fix2 = _mm256_add_pd(fix2,tx);
466 fiy2 = _mm256_add_pd(fiy2,ty);
467 fiz2 = _mm256_add_pd(fiz2,tz);
469 fjx2 = _mm256_add_pd(fjx2,tx);
470 fjy2 = _mm256_add_pd(fjy2,ty);
471 fjz2 = _mm256_add_pd(fjz2,tz);
475 /**************************
476 * CALCULATE INTERACTIONS *
477 **************************/
479 if (gmx_mm256_any_lt(rsq23,rcutoff2))
482 /* REACTION-FIELD ELECTROSTATICS */
483 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
484 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
486 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
488 /* Update potential sum for this i atom from the interaction with this j atom. */
489 velec = _mm256_and_pd(velec,cutoff_mask);
490 velecsum = _mm256_add_pd(velecsum,velec);
494 fscal = _mm256_and_pd(fscal,cutoff_mask);
496 /* Calculate temporary vectorial force */
497 tx = _mm256_mul_pd(fscal,dx23);
498 ty = _mm256_mul_pd(fscal,dy23);
499 tz = _mm256_mul_pd(fscal,dz23);
501 /* Update vectorial force */
502 fix2 = _mm256_add_pd(fix2,tx);
503 fiy2 = _mm256_add_pd(fiy2,ty);
504 fiz2 = _mm256_add_pd(fiz2,tz);
506 fjx3 = _mm256_add_pd(fjx3,tx);
507 fjy3 = _mm256_add_pd(fjy3,ty);
508 fjz3 = _mm256_add_pd(fjz3,tz);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 if (gmx_mm256_any_lt(rsq31,rcutoff2))
519 /* REACTION-FIELD ELECTROSTATICS */
520 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
521 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
523 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
525 /* Update potential sum for this i atom from the interaction with this j atom. */
526 velec = _mm256_and_pd(velec,cutoff_mask);
527 velecsum = _mm256_add_pd(velecsum,velec);
531 fscal = _mm256_and_pd(fscal,cutoff_mask);
533 /* Calculate temporary vectorial force */
534 tx = _mm256_mul_pd(fscal,dx31);
535 ty = _mm256_mul_pd(fscal,dy31);
536 tz = _mm256_mul_pd(fscal,dz31);
538 /* Update vectorial force */
539 fix3 = _mm256_add_pd(fix3,tx);
540 fiy3 = _mm256_add_pd(fiy3,ty);
541 fiz3 = _mm256_add_pd(fiz3,tz);
543 fjx1 = _mm256_add_pd(fjx1,tx);
544 fjy1 = _mm256_add_pd(fjy1,ty);
545 fjz1 = _mm256_add_pd(fjz1,tz);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 if (gmx_mm256_any_lt(rsq32,rcutoff2))
556 /* REACTION-FIELD ELECTROSTATICS */
557 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
558 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
560 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 velec = _mm256_and_pd(velec,cutoff_mask);
564 velecsum = _mm256_add_pd(velecsum,velec);
568 fscal = _mm256_and_pd(fscal,cutoff_mask);
570 /* Calculate temporary vectorial force */
571 tx = _mm256_mul_pd(fscal,dx32);
572 ty = _mm256_mul_pd(fscal,dy32);
573 tz = _mm256_mul_pd(fscal,dz32);
575 /* Update vectorial force */
576 fix3 = _mm256_add_pd(fix3,tx);
577 fiy3 = _mm256_add_pd(fiy3,ty);
578 fiz3 = _mm256_add_pd(fiz3,tz);
580 fjx2 = _mm256_add_pd(fjx2,tx);
581 fjy2 = _mm256_add_pd(fjy2,ty);
582 fjz2 = _mm256_add_pd(fjz2,tz);
586 /**************************
587 * CALCULATE INTERACTIONS *
588 **************************/
590 if (gmx_mm256_any_lt(rsq33,rcutoff2))
593 /* REACTION-FIELD ELECTROSTATICS */
594 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
595 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
597 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velec = _mm256_and_pd(velec,cutoff_mask);
601 velecsum = _mm256_add_pd(velecsum,velec);
605 fscal = _mm256_and_pd(fscal,cutoff_mask);
607 /* Calculate temporary vectorial force */
608 tx = _mm256_mul_pd(fscal,dx33);
609 ty = _mm256_mul_pd(fscal,dy33);
610 tz = _mm256_mul_pd(fscal,dz33);
612 /* Update vectorial force */
613 fix3 = _mm256_add_pd(fix3,tx);
614 fiy3 = _mm256_add_pd(fiy3,ty);
615 fiz3 = _mm256_add_pd(fiz3,tz);
617 fjx3 = _mm256_add_pd(fjx3,tx);
618 fjy3 = _mm256_add_pd(fjy3,ty);
619 fjz3 = _mm256_add_pd(fjz3,tz);
623 fjptrA = f+j_coord_offsetA;
624 fjptrB = f+j_coord_offsetB;
625 fjptrC = f+j_coord_offsetC;
626 fjptrD = f+j_coord_offsetD;
628 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
629 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
631 /* Inner loop uses 324 flops */
637 /* Get j neighbor index, and coordinate index */
638 jnrlistA = jjnr[jidx];
639 jnrlistB = jjnr[jidx+1];
640 jnrlistC = jjnr[jidx+2];
641 jnrlistD = jjnr[jidx+3];
642 /* Sign of each element will be negative for non-real atoms.
643 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
644 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
646 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
648 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
649 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
650 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
652 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
653 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
654 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
655 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
656 j_coord_offsetA = DIM*jnrA;
657 j_coord_offsetB = DIM*jnrB;
658 j_coord_offsetC = DIM*jnrC;
659 j_coord_offsetD = DIM*jnrD;
661 /* load j atom coordinates */
662 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
663 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
664 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
666 /* Calculate displacement vector */
667 dx11 = _mm256_sub_pd(ix1,jx1);
668 dy11 = _mm256_sub_pd(iy1,jy1);
669 dz11 = _mm256_sub_pd(iz1,jz1);
670 dx12 = _mm256_sub_pd(ix1,jx2);
671 dy12 = _mm256_sub_pd(iy1,jy2);
672 dz12 = _mm256_sub_pd(iz1,jz2);
673 dx13 = _mm256_sub_pd(ix1,jx3);
674 dy13 = _mm256_sub_pd(iy1,jy3);
675 dz13 = _mm256_sub_pd(iz1,jz3);
676 dx21 = _mm256_sub_pd(ix2,jx1);
677 dy21 = _mm256_sub_pd(iy2,jy1);
678 dz21 = _mm256_sub_pd(iz2,jz1);
679 dx22 = _mm256_sub_pd(ix2,jx2);
680 dy22 = _mm256_sub_pd(iy2,jy2);
681 dz22 = _mm256_sub_pd(iz2,jz2);
682 dx23 = _mm256_sub_pd(ix2,jx3);
683 dy23 = _mm256_sub_pd(iy2,jy3);
684 dz23 = _mm256_sub_pd(iz2,jz3);
685 dx31 = _mm256_sub_pd(ix3,jx1);
686 dy31 = _mm256_sub_pd(iy3,jy1);
687 dz31 = _mm256_sub_pd(iz3,jz1);
688 dx32 = _mm256_sub_pd(ix3,jx2);
689 dy32 = _mm256_sub_pd(iy3,jy2);
690 dz32 = _mm256_sub_pd(iz3,jz2);
691 dx33 = _mm256_sub_pd(ix3,jx3);
692 dy33 = _mm256_sub_pd(iy3,jy3);
693 dz33 = _mm256_sub_pd(iz3,jz3);
695 /* Calculate squared distance and things based on it */
696 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
697 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
698 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
699 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
700 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
701 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
702 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
703 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
704 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
706 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
707 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
708 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
709 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
710 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
711 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
712 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
713 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
714 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
716 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
717 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
718 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
719 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
720 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
721 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
722 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
723 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
724 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
726 fjx1 = _mm256_setzero_pd();
727 fjy1 = _mm256_setzero_pd();
728 fjz1 = _mm256_setzero_pd();
729 fjx2 = _mm256_setzero_pd();
730 fjy2 = _mm256_setzero_pd();
731 fjz2 = _mm256_setzero_pd();
732 fjx3 = _mm256_setzero_pd();
733 fjy3 = _mm256_setzero_pd();
734 fjz3 = _mm256_setzero_pd();
736 /**************************
737 * CALCULATE INTERACTIONS *
738 **************************/
740 if (gmx_mm256_any_lt(rsq11,rcutoff2))
743 /* REACTION-FIELD ELECTROSTATICS */
744 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
745 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
747 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
749 /* Update potential sum for this i atom from the interaction with this j atom. */
750 velec = _mm256_and_pd(velec,cutoff_mask);
751 velec = _mm256_andnot_pd(dummy_mask,velec);
752 velecsum = _mm256_add_pd(velecsum,velec);
756 fscal = _mm256_and_pd(fscal,cutoff_mask);
758 fscal = _mm256_andnot_pd(dummy_mask,fscal);
760 /* Calculate temporary vectorial force */
761 tx = _mm256_mul_pd(fscal,dx11);
762 ty = _mm256_mul_pd(fscal,dy11);
763 tz = _mm256_mul_pd(fscal,dz11);
765 /* Update vectorial force */
766 fix1 = _mm256_add_pd(fix1,tx);
767 fiy1 = _mm256_add_pd(fiy1,ty);
768 fiz1 = _mm256_add_pd(fiz1,tz);
770 fjx1 = _mm256_add_pd(fjx1,tx);
771 fjy1 = _mm256_add_pd(fjy1,ty);
772 fjz1 = _mm256_add_pd(fjz1,tz);
776 /**************************
777 * CALCULATE INTERACTIONS *
778 **************************/
780 if (gmx_mm256_any_lt(rsq12,rcutoff2))
783 /* REACTION-FIELD ELECTROSTATICS */
784 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
785 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
787 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
789 /* Update potential sum for this i atom from the interaction with this j atom. */
790 velec = _mm256_and_pd(velec,cutoff_mask);
791 velec = _mm256_andnot_pd(dummy_mask,velec);
792 velecsum = _mm256_add_pd(velecsum,velec);
796 fscal = _mm256_and_pd(fscal,cutoff_mask);
798 fscal = _mm256_andnot_pd(dummy_mask,fscal);
800 /* Calculate temporary vectorial force */
801 tx = _mm256_mul_pd(fscal,dx12);
802 ty = _mm256_mul_pd(fscal,dy12);
803 tz = _mm256_mul_pd(fscal,dz12);
805 /* Update vectorial force */
806 fix1 = _mm256_add_pd(fix1,tx);
807 fiy1 = _mm256_add_pd(fiy1,ty);
808 fiz1 = _mm256_add_pd(fiz1,tz);
810 fjx2 = _mm256_add_pd(fjx2,tx);
811 fjy2 = _mm256_add_pd(fjy2,ty);
812 fjz2 = _mm256_add_pd(fjz2,tz);
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 if (gmx_mm256_any_lt(rsq13,rcutoff2))
823 /* REACTION-FIELD ELECTROSTATICS */
824 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
825 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
827 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
829 /* Update potential sum for this i atom from the interaction with this j atom. */
830 velec = _mm256_and_pd(velec,cutoff_mask);
831 velec = _mm256_andnot_pd(dummy_mask,velec);
832 velecsum = _mm256_add_pd(velecsum,velec);
836 fscal = _mm256_and_pd(fscal,cutoff_mask);
838 fscal = _mm256_andnot_pd(dummy_mask,fscal);
840 /* Calculate temporary vectorial force */
841 tx = _mm256_mul_pd(fscal,dx13);
842 ty = _mm256_mul_pd(fscal,dy13);
843 tz = _mm256_mul_pd(fscal,dz13);
845 /* Update vectorial force */
846 fix1 = _mm256_add_pd(fix1,tx);
847 fiy1 = _mm256_add_pd(fiy1,ty);
848 fiz1 = _mm256_add_pd(fiz1,tz);
850 fjx3 = _mm256_add_pd(fjx3,tx);
851 fjy3 = _mm256_add_pd(fjy3,ty);
852 fjz3 = _mm256_add_pd(fjz3,tz);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 if (gmx_mm256_any_lt(rsq21,rcutoff2))
863 /* REACTION-FIELD ELECTROSTATICS */
864 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
865 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
867 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
869 /* Update potential sum for this i atom from the interaction with this j atom. */
870 velec = _mm256_and_pd(velec,cutoff_mask);
871 velec = _mm256_andnot_pd(dummy_mask,velec);
872 velecsum = _mm256_add_pd(velecsum,velec);
876 fscal = _mm256_and_pd(fscal,cutoff_mask);
878 fscal = _mm256_andnot_pd(dummy_mask,fscal);
880 /* Calculate temporary vectorial force */
881 tx = _mm256_mul_pd(fscal,dx21);
882 ty = _mm256_mul_pd(fscal,dy21);
883 tz = _mm256_mul_pd(fscal,dz21);
885 /* Update vectorial force */
886 fix2 = _mm256_add_pd(fix2,tx);
887 fiy2 = _mm256_add_pd(fiy2,ty);
888 fiz2 = _mm256_add_pd(fiz2,tz);
890 fjx1 = _mm256_add_pd(fjx1,tx);
891 fjy1 = _mm256_add_pd(fjy1,ty);
892 fjz1 = _mm256_add_pd(fjz1,tz);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 if (gmx_mm256_any_lt(rsq22,rcutoff2))
903 /* REACTION-FIELD ELECTROSTATICS */
904 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
905 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
907 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
909 /* Update potential sum for this i atom from the interaction with this j atom. */
910 velec = _mm256_and_pd(velec,cutoff_mask);
911 velec = _mm256_andnot_pd(dummy_mask,velec);
912 velecsum = _mm256_add_pd(velecsum,velec);
916 fscal = _mm256_and_pd(fscal,cutoff_mask);
918 fscal = _mm256_andnot_pd(dummy_mask,fscal);
920 /* Calculate temporary vectorial force */
921 tx = _mm256_mul_pd(fscal,dx22);
922 ty = _mm256_mul_pd(fscal,dy22);
923 tz = _mm256_mul_pd(fscal,dz22);
925 /* Update vectorial force */
926 fix2 = _mm256_add_pd(fix2,tx);
927 fiy2 = _mm256_add_pd(fiy2,ty);
928 fiz2 = _mm256_add_pd(fiz2,tz);
930 fjx2 = _mm256_add_pd(fjx2,tx);
931 fjy2 = _mm256_add_pd(fjy2,ty);
932 fjz2 = _mm256_add_pd(fjz2,tz);
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 if (gmx_mm256_any_lt(rsq23,rcutoff2))
943 /* REACTION-FIELD ELECTROSTATICS */
944 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
945 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
947 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
949 /* Update potential sum for this i atom from the interaction with this j atom. */
950 velec = _mm256_and_pd(velec,cutoff_mask);
951 velec = _mm256_andnot_pd(dummy_mask,velec);
952 velecsum = _mm256_add_pd(velecsum,velec);
956 fscal = _mm256_and_pd(fscal,cutoff_mask);
958 fscal = _mm256_andnot_pd(dummy_mask,fscal);
960 /* Calculate temporary vectorial force */
961 tx = _mm256_mul_pd(fscal,dx23);
962 ty = _mm256_mul_pd(fscal,dy23);
963 tz = _mm256_mul_pd(fscal,dz23);
965 /* Update vectorial force */
966 fix2 = _mm256_add_pd(fix2,tx);
967 fiy2 = _mm256_add_pd(fiy2,ty);
968 fiz2 = _mm256_add_pd(fiz2,tz);
970 fjx3 = _mm256_add_pd(fjx3,tx);
971 fjy3 = _mm256_add_pd(fjy3,ty);
972 fjz3 = _mm256_add_pd(fjz3,tz);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 if (gmx_mm256_any_lt(rsq31,rcutoff2))
983 /* REACTION-FIELD ELECTROSTATICS */
984 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
985 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
987 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
989 /* Update potential sum for this i atom from the interaction with this j atom. */
990 velec = _mm256_and_pd(velec,cutoff_mask);
991 velec = _mm256_andnot_pd(dummy_mask,velec);
992 velecsum = _mm256_add_pd(velecsum,velec);
996 fscal = _mm256_and_pd(fscal,cutoff_mask);
998 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1000 /* Calculate temporary vectorial force */
1001 tx = _mm256_mul_pd(fscal,dx31);
1002 ty = _mm256_mul_pd(fscal,dy31);
1003 tz = _mm256_mul_pd(fscal,dz31);
1005 /* Update vectorial force */
1006 fix3 = _mm256_add_pd(fix3,tx);
1007 fiy3 = _mm256_add_pd(fiy3,ty);
1008 fiz3 = _mm256_add_pd(fiz3,tz);
1010 fjx1 = _mm256_add_pd(fjx1,tx);
1011 fjy1 = _mm256_add_pd(fjy1,ty);
1012 fjz1 = _mm256_add_pd(fjz1,tz);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1023 /* REACTION-FIELD ELECTROSTATICS */
1024 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
1025 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1027 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1029 /* Update potential sum for this i atom from the interaction with this j atom. */
1030 velec = _mm256_and_pd(velec,cutoff_mask);
1031 velec = _mm256_andnot_pd(dummy_mask,velec);
1032 velecsum = _mm256_add_pd(velecsum,velec);
1036 fscal = _mm256_and_pd(fscal,cutoff_mask);
1038 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1040 /* Calculate temporary vectorial force */
1041 tx = _mm256_mul_pd(fscal,dx32);
1042 ty = _mm256_mul_pd(fscal,dy32);
1043 tz = _mm256_mul_pd(fscal,dz32);
1045 /* Update vectorial force */
1046 fix3 = _mm256_add_pd(fix3,tx);
1047 fiy3 = _mm256_add_pd(fiy3,ty);
1048 fiz3 = _mm256_add_pd(fiz3,tz);
1050 fjx2 = _mm256_add_pd(fjx2,tx);
1051 fjy2 = _mm256_add_pd(fjy2,ty);
1052 fjz2 = _mm256_add_pd(fjz2,tz);
1056 /**************************
1057 * CALCULATE INTERACTIONS *
1058 **************************/
1060 if (gmx_mm256_any_lt(rsq33,rcutoff2))
1063 /* REACTION-FIELD ELECTROSTATICS */
1064 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
1065 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1067 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
1069 /* Update potential sum for this i atom from the interaction with this j atom. */
1070 velec = _mm256_and_pd(velec,cutoff_mask);
1071 velec = _mm256_andnot_pd(dummy_mask,velec);
1072 velecsum = _mm256_add_pd(velecsum,velec);
1076 fscal = _mm256_and_pd(fscal,cutoff_mask);
1078 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1080 /* Calculate temporary vectorial force */
1081 tx = _mm256_mul_pd(fscal,dx33);
1082 ty = _mm256_mul_pd(fscal,dy33);
1083 tz = _mm256_mul_pd(fscal,dz33);
1085 /* Update vectorial force */
1086 fix3 = _mm256_add_pd(fix3,tx);
1087 fiy3 = _mm256_add_pd(fiy3,ty);
1088 fiz3 = _mm256_add_pd(fiz3,tz);
1090 fjx3 = _mm256_add_pd(fjx3,tx);
1091 fjy3 = _mm256_add_pd(fjy3,ty);
1092 fjz3 = _mm256_add_pd(fjz3,tz);
1096 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1097 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1098 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1099 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1101 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1102 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1104 /* Inner loop uses 324 flops */
1107 /* End of innermost loop */
1109 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1110 f+i_coord_offset+DIM,fshift+i_shift_offset);
1113 /* Update potential energies */
1114 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1116 /* Increment number of inner iterations */
1117 inneriter += j_index_end - j_index_start;
1119 /* Outer loop uses 19 flops */
1122 /* Increment number of outer iterations */
1125 /* Update outer/inner flops */
1127 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*324);
1130 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_256_double
1131 * Electrostatics interaction: ReactionField
1132 * VdW interaction: None
1133 * Geometry: Water4-Water4
1134 * Calculate force/pot: Force
1137 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_256_double
1138 (t_nblist * gmx_restrict nlist,
1139 rvec * gmx_restrict xx,
1140 rvec * gmx_restrict ff,
1141 t_forcerec * gmx_restrict fr,
1142 t_mdatoms * gmx_restrict mdatoms,
1143 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1144 t_nrnb * gmx_restrict nrnb)
1146 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1147 * just 0 for non-waters.
1148 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1149 * jnr indices corresponding to data put in the four positions in the SIMD register.
1151 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1152 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1153 int jnrA,jnrB,jnrC,jnrD;
1154 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1155 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1156 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1157 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1158 real rcutoff_scalar;
1159 real *shiftvec,*fshift,*x,*f;
1160 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1161 real scratch[4*DIM];
1162 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1163 real * vdwioffsetptr1;
1164 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1165 real * vdwioffsetptr2;
1166 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1167 real * vdwioffsetptr3;
1168 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1169 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1170 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1171 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1172 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1173 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1174 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1175 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1176 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1177 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1178 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1179 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1180 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1181 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1182 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1183 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1184 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1186 __m256d dummy_mask,cutoff_mask;
1187 __m128 tmpmask0,tmpmask1;
1188 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1189 __m256d one = _mm256_set1_pd(1.0);
1190 __m256d two = _mm256_set1_pd(2.0);
1196 jindex = nlist->jindex;
1198 shiftidx = nlist->shift;
1200 shiftvec = fr->shift_vec[0];
1201 fshift = fr->fshift[0];
1202 facel = _mm256_set1_pd(fr->epsfac);
1203 charge = mdatoms->chargeA;
1204 krf = _mm256_set1_pd(fr->ic->k_rf);
1205 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1206 crf = _mm256_set1_pd(fr->ic->c_rf);
1208 /* Setup water-specific parameters */
1209 inr = nlist->iinr[0];
1210 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1211 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1212 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1214 jq1 = _mm256_set1_pd(charge[inr+1]);
1215 jq2 = _mm256_set1_pd(charge[inr+2]);
1216 jq3 = _mm256_set1_pd(charge[inr+3]);
1217 qq11 = _mm256_mul_pd(iq1,jq1);
1218 qq12 = _mm256_mul_pd(iq1,jq2);
1219 qq13 = _mm256_mul_pd(iq1,jq3);
1220 qq21 = _mm256_mul_pd(iq2,jq1);
1221 qq22 = _mm256_mul_pd(iq2,jq2);
1222 qq23 = _mm256_mul_pd(iq2,jq3);
1223 qq31 = _mm256_mul_pd(iq3,jq1);
1224 qq32 = _mm256_mul_pd(iq3,jq2);
1225 qq33 = _mm256_mul_pd(iq3,jq3);
1227 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1228 rcutoff_scalar = fr->rcoulomb;
1229 rcutoff = _mm256_set1_pd(rcutoff_scalar);
1230 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
1232 /* Avoid stupid compiler warnings */
1233 jnrA = jnrB = jnrC = jnrD = 0;
1234 j_coord_offsetA = 0;
1235 j_coord_offsetB = 0;
1236 j_coord_offsetC = 0;
1237 j_coord_offsetD = 0;
1242 for(iidx=0;iidx<4*DIM;iidx++)
1244 scratch[iidx] = 0.0;
1247 /* Start outer loop over neighborlists */
1248 for(iidx=0; iidx<nri; iidx++)
1250 /* Load shift vector for this list */
1251 i_shift_offset = DIM*shiftidx[iidx];
1253 /* Load limits for loop over neighbors */
1254 j_index_start = jindex[iidx];
1255 j_index_end = jindex[iidx+1];
1257 /* Get outer coordinate index */
1259 i_coord_offset = DIM*inr;
1261 /* Load i particle coords and add shift vector */
1262 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1263 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1265 fix1 = _mm256_setzero_pd();
1266 fiy1 = _mm256_setzero_pd();
1267 fiz1 = _mm256_setzero_pd();
1268 fix2 = _mm256_setzero_pd();
1269 fiy2 = _mm256_setzero_pd();
1270 fiz2 = _mm256_setzero_pd();
1271 fix3 = _mm256_setzero_pd();
1272 fiy3 = _mm256_setzero_pd();
1273 fiz3 = _mm256_setzero_pd();
1275 /* Start inner kernel loop */
1276 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1279 /* Get j neighbor index, and coordinate index */
1281 jnrB = jjnr[jidx+1];
1282 jnrC = jjnr[jidx+2];
1283 jnrD = jjnr[jidx+3];
1284 j_coord_offsetA = DIM*jnrA;
1285 j_coord_offsetB = DIM*jnrB;
1286 j_coord_offsetC = DIM*jnrC;
1287 j_coord_offsetD = DIM*jnrD;
1289 /* load j atom coordinates */
1290 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1291 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1292 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1294 /* Calculate displacement vector */
1295 dx11 = _mm256_sub_pd(ix1,jx1);
1296 dy11 = _mm256_sub_pd(iy1,jy1);
1297 dz11 = _mm256_sub_pd(iz1,jz1);
1298 dx12 = _mm256_sub_pd(ix1,jx2);
1299 dy12 = _mm256_sub_pd(iy1,jy2);
1300 dz12 = _mm256_sub_pd(iz1,jz2);
1301 dx13 = _mm256_sub_pd(ix1,jx3);
1302 dy13 = _mm256_sub_pd(iy1,jy3);
1303 dz13 = _mm256_sub_pd(iz1,jz3);
1304 dx21 = _mm256_sub_pd(ix2,jx1);
1305 dy21 = _mm256_sub_pd(iy2,jy1);
1306 dz21 = _mm256_sub_pd(iz2,jz1);
1307 dx22 = _mm256_sub_pd(ix2,jx2);
1308 dy22 = _mm256_sub_pd(iy2,jy2);
1309 dz22 = _mm256_sub_pd(iz2,jz2);
1310 dx23 = _mm256_sub_pd(ix2,jx3);
1311 dy23 = _mm256_sub_pd(iy2,jy3);
1312 dz23 = _mm256_sub_pd(iz2,jz3);
1313 dx31 = _mm256_sub_pd(ix3,jx1);
1314 dy31 = _mm256_sub_pd(iy3,jy1);
1315 dz31 = _mm256_sub_pd(iz3,jz1);
1316 dx32 = _mm256_sub_pd(ix3,jx2);
1317 dy32 = _mm256_sub_pd(iy3,jy2);
1318 dz32 = _mm256_sub_pd(iz3,jz2);
1319 dx33 = _mm256_sub_pd(ix3,jx3);
1320 dy33 = _mm256_sub_pd(iy3,jy3);
1321 dz33 = _mm256_sub_pd(iz3,jz3);
1323 /* Calculate squared distance and things based on it */
1324 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1325 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1326 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1327 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1328 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1329 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1330 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1331 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1332 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1334 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1335 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1336 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1337 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1338 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1339 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1340 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1341 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1342 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1344 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1345 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1346 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1347 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1348 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1349 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1350 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1351 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1352 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1354 fjx1 = _mm256_setzero_pd();
1355 fjy1 = _mm256_setzero_pd();
1356 fjz1 = _mm256_setzero_pd();
1357 fjx2 = _mm256_setzero_pd();
1358 fjy2 = _mm256_setzero_pd();
1359 fjz2 = _mm256_setzero_pd();
1360 fjx3 = _mm256_setzero_pd();
1361 fjy3 = _mm256_setzero_pd();
1362 fjz3 = _mm256_setzero_pd();
1364 /**************************
1365 * CALCULATE INTERACTIONS *
1366 **************************/
1368 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1371 /* REACTION-FIELD ELECTROSTATICS */
1372 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1374 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1378 fscal = _mm256_and_pd(fscal,cutoff_mask);
1380 /* Calculate temporary vectorial force */
1381 tx = _mm256_mul_pd(fscal,dx11);
1382 ty = _mm256_mul_pd(fscal,dy11);
1383 tz = _mm256_mul_pd(fscal,dz11);
1385 /* Update vectorial force */
1386 fix1 = _mm256_add_pd(fix1,tx);
1387 fiy1 = _mm256_add_pd(fiy1,ty);
1388 fiz1 = _mm256_add_pd(fiz1,tz);
1390 fjx1 = _mm256_add_pd(fjx1,tx);
1391 fjy1 = _mm256_add_pd(fjy1,ty);
1392 fjz1 = _mm256_add_pd(fjz1,tz);
1396 /**************************
1397 * CALCULATE INTERACTIONS *
1398 **************************/
1400 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1403 /* REACTION-FIELD ELECTROSTATICS */
1404 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1406 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1410 fscal = _mm256_and_pd(fscal,cutoff_mask);
1412 /* Calculate temporary vectorial force */
1413 tx = _mm256_mul_pd(fscal,dx12);
1414 ty = _mm256_mul_pd(fscal,dy12);
1415 tz = _mm256_mul_pd(fscal,dz12);
1417 /* Update vectorial force */
1418 fix1 = _mm256_add_pd(fix1,tx);
1419 fiy1 = _mm256_add_pd(fiy1,ty);
1420 fiz1 = _mm256_add_pd(fiz1,tz);
1422 fjx2 = _mm256_add_pd(fjx2,tx);
1423 fjy2 = _mm256_add_pd(fjy2,ty);
1424 fjz2 = _mm256_add_pd(fjz2,tz);
1428 /**************************
1429 * CALCULATE INTERACTIONS *
1430 **************************/
1432 if (gmx_mm256_any_lt(rsq13,rcutoff2))
1435 /* REACTION-FIELD ELECTROSTATICS */
1436 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1438 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
1442 fscal = _mm256_and_pd(fscal,cutoff_mask);
1444 /* Calculate temporary vectorial force */
1445 tx = _mm256_mul_pd(fscal,dx13);
1446 ty = _mm256_mul_pd(fscal,dy13);
1447 tz = _mm256_mul_pd(fscal,dz13);
1449 /* Update vectorial force */
1450 fix1 = _mm256_add_pd(fix1,tx);
1451 fiy1 = _mm256_add_pd(fiy1,ty);
1452 fiz1 = _mm256_add_pd(fiz1,tz);
1454 fjx3 = _mm256_add_pd(fjx3,tx);
1455 fjy3 = _mm256_add_pd(fjy3,ty);
1456 fjz3 = _mm256_add_pd(fjz3,tz);
1460 /**************************
1461 * CALCULATE INTERACTIONS *
1462 **************************/
1464 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1467 /* REACTION-FIELD ELECTROSTATICS */
1468 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1470 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1474 fscal = _mm256_and_pd(fscal,cutoff_mask);
1476 /* Calculate temporary vectorial force */
1477 tx = _mm256_mul_pd(fscal,dx21);
1478 ty = _mm256_mul_pd(fscal,dy21);
1479 tz = _mm256_mul_pd(fscal,dz21);
1481 /* Update vectorial force */
1482 fix2 = _mm256_add_pd(fix2,tx);
1483 fiy2 = _mm256_add_pd(fiy2,ty);
1484 fiz2 = _mm256_add_pd(fiz2,tz);
1486 fjx1 = _mm256_add_pd(fjx1,tx);
1487 fjy1 = _mm256_add_pd(fjy1,ty);
1488 fjz1 = _mm256_add_pd(fjz1,tz);
1492 /**************************
1493 * CALCULATE INTERACTIONS *
1494 **************************/
1496 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1499 /* REACTION-FIELD ELECTROSTATICS */
1500 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1502 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1506 fscal = _mm256_and_pd(fscal,cutoff_mask);
1508 /* Calculate temporary vectorial force */
1509 tx = _mm256_mul_pd(fscal,dx22);
1510 ty = _mm256_mul_pd(fscal,dy22);
1511 tz = _mm256_mul_pd(fscal,dz22);
1513 /* Update vectorial force */
1514 fix2 = _mm256_add_pd(fix2,tx);
1515 fiy2 = _mm256_add_pd(fiy2,ty);
1516 fiz2 = _mm256_add_pd(fiz2,tz);
1518 fjx2 = _mm256_add_pd(fjx2,tx);
1519 fjy2 = _mm256_add_pd(fjy2,ty);
1520 fjz2 = _mm256_add_pd(fjz2,tz);
1524 /**************************
1525 * CALCULATE INTERACTIONS *
1526 **************************/
1528 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1531 /* REACTION-FIELD ELECTROSTATICS */
1532 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1534 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1538 fscal = _mm256_and_pd(fscal,cutoff_mask);
1540 /* Calculate temporary vectorial force */
1541 tx = _mm256_mul_pd(fscal,dx23);
1542 ty = _mm256_mul_pd(fscal,dy23);
1543 tz = _mm256_mul_pd(fscal,dz23);
1545 /* Update vectorial force */
1546 fix2 = _mm256_add_pd(fix2,tx);
1547 fiy2 = _mm256_add_pd(fiy2,ty);
1548 fiz2 = _mm256_add_pd(fiz2,tz);
1550 fjx3 = _mm256_add_pd(fjx3,tx);
1551 fjy3 = _mm256_add_pd(fjy3,ty);
1552 fjz3 = _mm256_add_pd(fjz3,tz);
1556 /**************************
1557 * CALCULATE INTERACTIONS *
1558 **************************/
1560 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1563 /* REACTION-FIELD ELECTROSTATICS */
1564 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1566 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1570 fscal = _mm256_and_pd(fscal,cutoff_mask);
1572 /* Calculate temporary vectorial force */
1573 tx = _mm256_mul_pd(fscal,dx31);
1574 ty = _mm256_mul_pd(fscal,dy31);
1575 tz = _mm256_mul_pd(fscal,dz31);
1577 /* Update vectorial force */
1578 fix3 = _mm256_add_pd(fix3,tx);
1579 fiy3 = _mm256_add_pd(fiy3,ty);
1580 fiz3 = _mm256_add_pd(fiz3,tz);
1582 fjx1 = _mm256_add_pd(fjx1,tx);
1583 fjy1 = _mm256_add_pd(fjy1,ty);
1584 fjz1 = _mm256_add_pd(fjz1,tz);
1588 /**************************
1589 * CALCULATE INTERACTIONS *
1590 **************************/
1592 if (gmx_mm256_any_lt(rsq32,rcutoff2))
1595 /* REACTION-FIELD ELECTROSTATICS */
1596 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1598 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
1602 fscal = _mm256_and_pd(fscal,cutoff_mask);
1604 /* Calculate temporary vectorial force */
1605 tx = _mm256_mul_pd(fscal,dx32);
1606 ty = _mm256_mul_pd(fscal,dy32);
1607 tz = _mm256_mul_pd(fscal,dz32);
1609 /* Update vectorial force */
1610 fix3 = _mm256_add_pd(fix3,tx);
1611 fiy3 = _mm256_add_pd(fiy3,ty);
1612 fiz3 = _mm256_add_pd(fiz3,tz);
1614 fjx2 = _mm256_add_pd(fjx2,tx);
1615 fjy2 = _mm256_add_pd(fjy2,ty);
1616 fjz2 = _mm256_add_pd(fjz2,tz);
1620 /**************************
1621 * CALCULATE INTERACTIONS *
1622 **************************/
1624 if (gmx_mm256_any_lt(rsq33,rcutoff2))
1627 /* REACTION-FIELD ELECTROSTATICS */
1628 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1630 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
1634 fscal = _mm256_and_pd(fscal,cutoff_mask);
1636 /* Calculate temporary vectorial force */
1637 tx = _mm256_mul_pd(fscal,dx33);
1638 ty = _mm256_mul_pd(fscal,dy33);
1639 tz = _mm256_mul_pd(fscal,dz33);
1641 /* Update vectorial force */
1642 fix3 = _mm256_add_pd(fix3,tx);
1643 fiy3 = _mm256_add_pd(fiy3,ty);
1644 fiz3 = _mm256_add_pd(fiz3,tz);
1646 fjx3 = _mm256_add_pd(fjx3,tx);
1647 fjy3 = _mm256_add_pd(fjy3,ty);
1648 fjz3 = _mm256_add_pd(fjz3,tz);
1652 fjptrA = f+j_coord_offsetA;
1653 fjptrB = f+j_coord_offsetB;
1654 fjptrC = f+j_coord_offsetC;
1655 fjptrD = f+j_coord_offsetD;
1657 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1658 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1660 /* Inner loop uses 270 flops */
1663 if(jidx<j_index_end)
1666 /* Get j neighbor index, and coordinate index */
1667 jnrlistA = jjnr[jidx];
1668 jnrlistB = jjnr[jidx+1];
1669 jnrlistC = jjnr[jidx+2];
1670 jnrlistD = jjnr[jidx+3];
1671 /* Sign of each element will be negative for non-real atoms.
1672 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1673 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1675 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1677 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1678 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1679 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1681 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1682 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1683 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1684 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1685 j_coord_offsetA = DIM*jnrA;
1686 j_coord_offsetB = DIM*jnrB;
1687 j_coord_offsetC = DIM*jnrC;
1688 j_coord_offsetD = DIM*jnrD;
1690 /* load j atom coordinates */
1691 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1692 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1693 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1695 /* Calculate displacement vector */
1696 dx11 = _mm256_sub_pd(ix1,jx1);
1697 dy11 = _mm256_sub_pd(iy1,jy1);
1698 dz11 = _mm256_sub_pd(iz1,jz1);
1699 dx12 = _mm256_sub_pd(ix1,jx2);
1700 dy12 = _mm256_sub_pd(iy1,jy2);
1701 dz12 = _mm256_sub_pd(iz1,jz2);
1702 dx13 = _mm256_sub_pd(ix1,jx3);
1703 dy13 = _mm256_sub_pd(iy1,jy3);
1704 dz13 = _mm256_sub_pd(iz1,jz3);
1705 dx21 = _mm256_sub_pd(ix2,jx1);
1706 dy21 = _mm256_sub_pd(iy2,jy1);
1707 dz21 = _mm256_sub_pd(iz2,jz1);
1708 dx22 = _mm256_sub_pd(ix2,jx2);
1709 dy22 = _mm256_sub_pd(iy2,jy2);
1710 dz22 = _mm256_sub_pd(iz2,jz2);
1711 dx23 = _mm256_sub_pd(ix2,jx3);
1712 dy23 = _mm256_sub_pd(iy2,jy3);
1713 dz23 = _mm256_sub_pd(iz2,jz3);
1714 dx31 = _mm256_sub_pd(ix3,jx1);
1715 dy31 = _mm256_sub_pd(iy3,jy1);
1716 dz31 = _mm256_sub_pd(iz3,jz1);
1717 dx32 = _mm256_sub_pd(ix3,jx2);
1718 dy32 = _mm256_sub_pd(iy3,jy2);
1719 dz32 = _mm256_sub_pd(iz3,jz2);
1720 dx33 = _mm256_sub_pd(ix3,jx3);
1721 dy33 = _mm256_sub_pd(iy3,jy3);
1722 dz33 = _mm256_sub_pd(iz3,jz3);
1724 /* Calculate squared distance and things based on it */
1725 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1726 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1727 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1728 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1729 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1730 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1731 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1732 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1733 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1735 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1736 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1737 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1738 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1739 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1740 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1741 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1742 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1743 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1745 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1746 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1747 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1748 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1749 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1750 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1751 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1752 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1753 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1755 fjx1 = _mm256_setzero_pd();
1756 fjy1 = _mm256_setzero_pd();
1757 fjz1 = _mm256_setzero_pd();
1758 fjx2 = _mm256_setzero_pd();
1759 fjy2 = _mm256_setzero_pd();
1760 fjz2 = _mm256_setzero_pd();
1761 fjx3 = _mm256_setzero_pd();
1762 fjy3 = _mm256_setzero_pd();
1763 fjz3 = _mm256_setzero_pd();
1765 /**************************
1766 * CALCULATE INTERACTIONS *
1767 **************************/
1769 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1772 /* REACTION-FIELD ELECTROSTATICS */
1773 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1775 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1779 fscal = _mm256_and_pd(fscal,cutoff_mask);
1781 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1783 /* Calculate temporary vectorial force */
1784 tx = _mm256_mul_pd(fscal,dx11);
1785 ty = _mm256_mul_pd(fscal,dy11);
1786 tz = _mm256_mul_pd(fscal,dz11);
1788 /* Update vectorial force */
1789 fix1 = _mm256_add_pd(fix1,tx);
1790 fiy1 = _mm256_add_pd(fiy1,ty);
1791 fiz1 = _mm256_add_pd(fiz1,tz);
1793 fjx1 = _mm256_add_pd(fjx1,tx);
1794 fjy1 = _mm256_add_pd(fjy1,ty);
1795 fjz1 = _mm256_add_pd(fjz1,tz);
1799 /**************************
1800 * CALCULATE INTERACTIONS *
1801 **************************/
1803 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1806 /* REACTION-FIELD ELECTROSTATICS */
1807 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1809 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1813 fscal = _mm256_and_pd(fscal,cutoff_mask);
1815 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1817 /* Calculate temporary vectorial force */
1818 tx = _mm256_mul_pd(fscal,dx12);
1819 ty = _mm256_mul_pd(fscal,dy12);
1820 tz = _mm256_mul_pd(fscal,dz12);
1822 /* Update vectorial force */
1823 fix1 = _mm256_add_pd(fix1,tx);
1824 fiy1 = _mm256_add_pd(fiy1,ty);
1825 fiz1 = _mm256_add_pd(fiz1,tz);
1827 fjx2 = _mm256_add_pd(fjx2,tx);
1828 fjy2 = _mm256_add_pd(fjy2,ty);
1829 fjz2 = _mm256_add_pd(fjz2,tz);
1833 /**************************
1834 * CALCULATE INTERACTIONS *
1835 **************************/
1837 if (gmx_mm256_any_lt(rsq13,rcutoff2))
1840 /* REACTION-FIELD ELECTROSTATICS */
1841 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1843 cutoff_mask = _mm256_cmp_pd(rsq13,rcutoff2,_CMP_LT_OQ);
1847 fscal = _mm256_and_pd(fscal,cutoff_mask);
1849 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1851 /* Calculate temporary vectorial force */
1852 tx = _mm256_mul_pd(fscal,dx13);
1853 ty = _mm256_mul_pd(fscal,dy13);
1854 tz = _mm256_mul_pd(fscal,dz13);
1856 /* Update vectorial force */
1857 fix1 = _mm256_add_pd(fix1,tx);
1858 fiy1 = _mm256_add_pd(fiy1,ty);
1859 fiz1 = _mm256_add_pd(fiz1,tz);
1861 fjx3 = _mm256_add_pd(fjx3,tx);
1862 fjy3 = _mm256_add_pd(fjy3,ty);
1863 fjz3 = _mm256_add_pd(fjz3,tz);
1867 /**************************
1868 * CALCULATE INTERACTIONS *
1869 **************************/
1871 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1874 /* REACTION-FIELD ELECTROSTATICS */
1875 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1877 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1881 fscal = _mm256_and_pd(fscal,cutoff_mask);
1883 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1885 /* Calculate temporary vectorial force */
1886 tx = _mm256_mul_pd(fscal,dx21);
1887 ty = _mm256_mul_pd(fscal,dy21);
1888 tz = _mm256_mul_pd(fscal,dz21);
1890 /* Update vectorial force */
1891 fix2 = _mm256_add_pd(fix2,tx);
1892 fiy2 = _mm256_add_pd(fiy2,ty);
1893 fiz2 = _mm256_add_pd(fiz2,tz);
1895 fjx1 = _mm256_add_pd(fjx1,tx);
1896 fjy1 = _mm256_add_pd(fjy1,ty);
1897 fjz1 = _mm256_add_pd(fjz1,tz);
1901 /**************************
1902 * CALCULATE INTERACTIONS *
1903 **************************/
1905 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1908 /* REACTION-FIELD ELECTROSTATICS */
1909 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1911 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1915 fscal = _mm256_and_pd(fscal,cutoff_mask);
1917 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1919 /* Calculate temporary vectorial force */
1920 tx = _mm256_mul_pd(fscal,dx22);
1921 ty = _mm256_mul_pd(fscal,dy22);
1922 tz = _mm256_mul_pd(fscal,dz22);
1924 /* Update vectorial force */
1925 fix2 = _mm256_add_pd(fix2,tx);
1926 fiy2 = _mm256_add_pd(fiy2,ty);
1927 fiz2 = _mm256_add_pd(fiz2,tz);
1929 fjx2 = _mm256_add_pd(fjx2,tx);
1930 fjy2 = _mm256_add_pd(fjy2,ty);
1931 fjz2 = _mm256_add_pd(fjz2,tz);
1935 /**************************
1936 * CALCULATE INTERACTIONS *
1937 **************************/
1939 if (gmx_mm256_any_lt(rsq23,rcutoff2))
1942 /* REACTION-FIELD ELECTROSTATICS */
1943 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1945 cutoff_mask = _mm256_cmp_pd(rsq23,rcutoff2,_CMP_LT_OQ);
1949 fscal = _mm256_and_pd(fscal,cutoff_mask);
1951 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1953 /* Calculate temporary vectorial force */
1954 tx = _mm256_mul_pd(fscal,dx23);
1955 ty = _mm256_mul_pd(fscal,dy23);
1956 tz = _mm256_mul_pd(fscal,dz23);
1958 /* Update vectorial force */
1959 fix2 = _mm256_add_pd(fix2,tx);
1960 fiy2 = _mm256_add_pd(fiy2,ty);
1961 fiz2 = _mm256_add_pd(fiz2,tz);
1963 fjx3 = _mm256_add_pd(fjx3,tx);
1964 fjy3 = _mm256_add_pd(fjy3,ty);
1965 fjz3 = _mm256_add_pd(fjz3,tz);
1969 /**************************
1970 * CALCULATE INTERACTIONS *
1971 **************************/
1973 if (gmx_mm256_any_lt(rsq31,rcutoff2))
1976 /* REACTION-FIELD ELECTROSTATICS */
1977 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1979 cutoff_mask = _mm256_cmp_pd(rsq31,rcutoff2,_CMP_LT_OQ);
1983 fscal = _mm256_and_pd(fscal,cutoff_mask);
1985 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1987 /* Calculate temporary vectorial force */
1988 tx = _mm256_mul_pd(fscal,dx31);
1989 ty = _mm256_mul_pd(fscal,dy31);
1990 tz = _mm256_mul_pd(fscal,dz31);
1992 /* Update vectorial force */
1993 fix3 = _mm256_add_pd(fix3,tx);
1994 fiy3 = _mm256_add_pd(fiy3,ty);
1995 fiz3 = _mm256_add_pd(fiz3,tz);
1997 fjx1 = _mm256_add_pd(fjx1,tx);
1998 fjy1 = _mm256_add_pd(fjy1,ty);
1999 fjz1 = _mm256_add_pd(fjz1,tz);
2003 /**************************
2004 * CALCULATE INTERACTIONS *
2005 **************************/
2007 if (gmx_mm256_any_lt(rsq32,rcutoff2))
2010 /* REACTION-FIELD ELECTROSTATICS */
2011 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
2013 cutoff_mask = _mm256_cmp_pd(rsq32,rcutoff2,_CMP_LT_OQ);
2017 fscal = _mm256_and_pd(fscal,cutoff_mask);
2019 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2021 /* Calculate temporary vectorial force */
2022 tx = _mm256_mul_pd(fscal,dx32);
2023 ty = _mm256_mul_pd(fscal,dy32);
2024 tz = _mm256_mul_pd(fscal,dz32);
2026 /* Update vectorial force */
2027 fix3 = _mm256_add_pd(fix3,tx);
2028 fiy3 = _mm256_add_pd(fiy3,ty);
2029 fiz3 = _mm256_add_pd(fiz3,tz);
2031 fjx2 = _mm256_add_pd(fjx2,tx);
2032 fjy2 = _mm256_add_pd(fjy2,ty);
2033 fjz2 = _mm256_add_pd(fjz2,tz);
2037 /**************************
2038 * CALCULATE INTERACTIONS *
2039 **************************/
2041 if (gmx_mm256_any_lt(rsq33,rcutoff2))
2044 /* REACTION-FIELD ELECTROSTATICS */
2045 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
2047 cutoff_mask = _mm256_cmp_pd(rsq33,rcutoff2,_CMP_LT_OQ);
2051 fscal = _mm256_and_pd(fscal,cutoff_mask);
2053 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2055 /* Calculate temporary vectorial force */
2056 tx = _mm256_mul_pd(fscal,dx33);
2057 ty = _mm256_mul_pd(fscal,dy33);
2058 tz = _mm256_mul_pd(fscal,dz33);
2060 /* Update vectorial force */
2061 fix3 = _mm256_add_pd(fix3,tx);
2062 fiy3 = _mm256_add_pd(fiy3,ty);
2063 fiz3 = _mm256_add_pd(fiz3,tz);
2065 fjx3 = _mm256_add_pd(fjx3,tx);
2066 fjy3 = _mm256_add_pd(fjy3,ty);
2067 fjz3 = _mm256_add_pd(fjz3,tz);
2071 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2072 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2073 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2074 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2076 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2077 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2079 /* Inner loop uses 270 flops */
2082 /* End of innermost loop */
2084 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2085 f+i_coord_offset+DIM,fshift+i_shift_offset);
2087 /* Increment number of inner iterations */
2088 inneriter += j_index_end - j_index_start;
2090 /* Outer loop uses 18 flops */
2093 /* Increment number of outer iterations */
2096 /* Update outer/inner flops */
2098 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);