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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: None
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwNone_GeomW4W4_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr1;
85 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 real * vdwioffsetptr2;
87 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
88 real * vdwioffsetptr3;
89 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
91 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
92 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
93 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
94 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
95 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
96 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
99 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
102 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
103 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
104 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
105 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
107 __m256d dummy_mask,cutoff_mask;
108 __m128 tmpmask0,tmpmask1;
109 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
110 __m256d one = _mm256_set1_pd(1.0);
111 __m256d two = _mm256_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm256_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
125 krf = _mm256_set1_pd(fr->ic->k_rf);
126 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
127 crf = _mm256_set1_pd(fr->ic->c_rf);
129 /* Setup water-specific parameters */
130 inr = nlist->iinr[0];
131 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
132 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
133 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
135 jq1 = _mm256_set1_pd(charge[inr+1]);
136 jq2 = _mm256_set1_pd(charge[inr+2]);
137 jq3 = _mm256_set1_pd(charge[inr+3]);
138 qq11 = _mm256_mul_pd(iq1,jq1);
139 qq12 = _mm256_mul_pd(iq1,jq2);
140 qq13 = _mm256_mul_pd(iq1,jq3);
141 qq21 = _mm256_mul_pd(iq2,jq1);
142 qq22 = _mm256_mul_pd(iq2,jq2);
143 qq23 = _mm256_mul_pd(iq2,jq3);
144 qq31 = _mm256_mul_pd(iq3,jq1);
145 qq32 = _mm256_mul_pd(iq3,jq2);
146 qq33 = _mm256_mul_pd(iq3,jq3);
148 /* Avoid stupid compiler warnings */
149 jnrA = jnrB = jnrC = jnrD = 0;
158 for(iidx=0;iidx<4*DIM;iidx++)
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
179 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
181 fix1 = _mm256_setzero_pd();
182 fiy1 = _mm256_setzero_pd();
183 fiz1 = _mm256_setzero_pd();
184 fix2 = _mm256_setzero_pd();
185 fiy2 = _mm256_setzero_pd();
186 fiz2 = _mm256_setzero_pd();
187 fix3 = _mm256_setzero_pd();
188 fiy3 = _mm256_setzero_pd();
189 fiz3 = _mm256_setzero_pd();
191 /* Reset potential sums */
192 velecsum = _mm256_setzero_pd();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
198 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
208 /* load j atom coordinates */
209 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
210 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
211 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
213 /* Calculate displacement vector */
214 dx11 = _mm256_sub_pd(ix1,jx1);
215 dy11 = _mm256_sub_pd(iy1,jy1);
216 dz11 = _mm256_sub_pd(iz1,jz1);
217 dx12 = _mm256_sub_pd(ix1,jx2);
218 dy12 = _mm256_sub_pd(iy1,jy2);
219 dz12 = _mm256_sub_pd(iz1,jz2);
220 dx13 = _mm256_sub_pd(ix1,jx3);
221 dy13 = _mm256_sub_pd(iy1,jy3);
222 dz13 = _mm256_sub_pd(iz1,jz3);
223 dx21 = _mm256_sub_pd(ix2,jx1);
224 dy21 = _mm256_sub_pd(iy2,jy1);
225 dz21 = _mm256_sub_pd(iz2,jz1);
226 dx22 = _mm256_sub_pd(ix2,jx2);
227 dy22 = _mm256_sub_pd(iy2,jy2);
228 dz22 = _mm256_sub_pd(iz2,jz2);
229 dx23 = _mm256_sub_pd(ix2,jx3);
230 dy23 = _mm256_sub_pd(iy2,jy3);
231 dz23 = _mm256_sub_pd(iz2,jz3);
232 dx31 = _mm256_sub_pd(ix3,jx1);
233 dy31 = _mm256_sub_pd(iy3,jy1);
234 dz31 = _mm256_sub_pd(iz3,jz1);
235 dx32 = _mm256_sub_pd(ix3,jx2);
236 dy32 = _mm256_sub_pd(iy3,jy2);
237 dz32 = _mm256_sub_pd(iz3,jz2);
238 dx33 = _mm256_sub_pd(ix3,jx3);
239 dy33 = _mm256_sub_pd(iy3,jy3);
240 dz33 = _mm256_sub_pd(iz3,jz3);
242 /* Calculate squared distance and things based on it */
243 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
244 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
245 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
246 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
247 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
248 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
249 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
250 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
251 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
253 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
254 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
255 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
256 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
257 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
258 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
259 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
260 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
261 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
263 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
264 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
265 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
266 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
267 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
268 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
269 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
270 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
271 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
273 fjx1 = _mm256_setzero_pd();
274 fjy1 = _mm256_setzero_pd();
275 fjz1 = _mm256_setzero_pd();
276 fjx2 = _mm256_setzero_pd();
277 fjy2 = _mm256_setzero_pd();
278 fjz2 = _mm256_setzero_pd();
279 fjx3 = _mm256_setzero_pd();
280 fjy3 = _mm256_setzero_pd();
281 fjz3 = _mm256_setzero_pd();
283 /**************************
284 * CALCULATE INTERACTIONS *
285 **************************/
287 /* REACTION-FIELD ELECTROSTATICS */
288 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
289 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
291 /* Update potential sum for this i atom from the interaction with this j atom. */
292 velecsum = _mm256_add_pd(velecsum,velec);
296 /* Calculate temporary vectorial force */
297 tx = _mm256_mul_pd(fscal,dx11);
298 ty = _mm256_mul_pd(fscal,dy11);
299 tz = _mm256_mul_pd(fscal,dz11);
301 /* Update vectorial force */
302 fix1 = _mm256_add_pd(fix1,tx);
303 fiy1 = _mm256_add_pd(fiy1,ty);
304 fiz1 = _mm256_add_pd(fiz1,tz);
306 fjx1 = _mm256_add_pd(fjx1,tx);
307 fjy1 = _mm256_add_pd(fjy1,ty);
308 fjz1 = _mm256_add_pd(fjz1,tz);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 /* REACTION-FIELD ELECTROSTATICS */
315 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
316 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 velecsum = _mm256_add_pd(velecsum,velec);
323 /* Calculate temporary vectorial force */
324 tx = _mm256_mul_pd(fscal,dx12);
325 ty = _mm256_mul_pd(fscal,dy12);
326 tz = _mm256_mul_pd(fscal,dz12);
328 /* Update vectorial force */
329 fix1 = _mm256_add_pd(fix1,tx);
330 fiy1 = _mm256_add_pd(fiy1,ty);
331 fiz1 = _mm256_add_pd(fiz1,tz);
333 fjx2 = _mm256_add_pd(fjx2,tx);
334 fjy2 = _mm256_add_pd(fjy2,ty);
335 fjz2 = _mm256_add_pd(fjz2,tz);
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
341 /* REACTION-FIELD ELECTROSTATICS */
342 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
343 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velecsum = _mm256_add_pd(velecsum,velec);
350 /* Calculate temporary vectorial force */
351 tx = _mm256_mul_pd(fscal,dx13);
352 ty = _mm256_mul_pd(fscal,dy13);
353 tz = _mm256_mul_pd(fscal,dz13);
355 /* Update vectorial force */
356 fix1 = _mm256_add_pd(fix1,tx);
357 fiy1 = _mm256_add_pd(fiy1,ty);
358 fiz1 = _mm256_add_pd(fiz1,tz);
360 fjx3 = _mm256_add_pd(fjx3,tx);
361 fjy3 = _mm256_add_pd(fjy3,ty);
362 fjz3 = _mm256_add_pd(fjz3,tz);
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 /* REACTION-FIELD ELECTROSTATICS */
369 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
370 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm256_add_pd(velecsum,velec);
377 /* Calculate temporary vectorial force */
378 tx = _mm256_mul_pd(fscal,dx21);
379 ty = _mm256_mul_pd(fscal,dy21);
380 tz = _mm256_mul_pd(fscal,dz21);
382 /* Update vectorial force */
383 fix2 = _mm256_add_pd(fix2,tx);
384 fiy2 = _mm256_add_pd(fiy2,ty);
385 fiz2 = _mm256_add_pd(fiz2,tz);
387 fjx1 = _mm256_add_pd(fjx1,tx);
388 fjy1 = _mm256_add_pd(fjy1,ty);
389 fjz1 = _mm256_add_pd(fjz1,tz);
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 /* REACTION-FIELD ELECTROSTATICS */
396 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
397 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velecsum = _mm256_add_pd(velecsum,velec);
404 /* Calculate temporary vectorial force */
405 tx = _mm256_mul_pd(fscal,dx22);
406 ty = _mm256_mul_pd(fscal,dy22);
407 tz = _mm256_mul_pd(fscal,dz22);
409 /* Update vectorial force */
410 fix2 = _mm256_add_pd(fix2,tx);
411 fiy2 = _mm256_add_pd(fiy2,ty);
412 fiz2 = _mm256_add_pd(fiz2,tz);
414 fjx2 = _mm256_add_pd(fjx2,tx);
415 fjy2 = _mm256_add_pd(fjy2,ty);
416 fjz2 = _mm256_add_pd(fjz2,tz);
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 /* REACTION-FIELD ELECTROSTATICS */
423 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
424 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velecsum = _mm256_add_pd(velecsum,velec);
431 /* Calculate temporary vectorial force */
432 tx = _mm256_mul_pd(fscal,dx23);
433 ty = _mm256_mul_pd(fscal,dy23);
434 tz = _mm256_mul_pd(fscal,dz23);
436 /* Update vectorial force */
437 fix2 = _mm256_add_pd(fix2,tx);
438 fiy2 = _mm256_add_pd(fiy2,ty);
439 fiz2 = _mm256_add_pd(fiz2,tz);
441 fjx3 = _mm256_add_pd(fjx3,tx);
442 fjy3 = _mm256_add_pd(fjy3,ty);
443 fjz3 = _mm256_add_pd(fjz3,tz);
445 /**************************
446 * CALCULATE INTERACTIONS *
447 **************************/
449 /* REACTION-FIELD ELECTROSTATICS */
450 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
451 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
453 /* Update potential sum for this i atom from the interaction with this j atom. */
454 velecsum = _mm256_add_pd(velecsum,velec);
458 /* Calculate temporary vectorial force */
459 tx = _mm256_mul_pd(fscal,dx31);
460 ty = _mm256_mul_pd(fscal,dy31);
461 tz = _mm256_mul_pd(fscal,dz31);
463 /* Update vectorial force */
464 fix3 = _mm256_add_pd(fix3,tx);
465 fiy3 = _mm256_add_pd(fiy3,ty);
466 fiz3 = _mm256_add_pd(fiz3,tz);
468 fjx1 = _mm256_add_pd(fjx1,tx);
469 fjy1 = _mm256_add_pd(fjy1,ty);
470 fjz1 = _mm256_add_pd(fjz1,tz);
472 /**************************
473 * CALCULATE INTERACTIONS *
474 **************************/
476 /* REACTION-FIELD ELECTROSTATICS */
477 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
478 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velecsum = _mm256_add_pd(velecsum,velec);
485 /* Calculate temporary vectorial force */
486 tx = _mm256_mul_pd(fscal,dx32);
487 ty = _mm256_mul_pd(fscal,dy32);
488 tz = _mm256_mul_pd(fscal,dz32);
490 /* Update vectorial force */
491 fix3 = _mm256_add_pd(fix3,tx);
492 fiy3 = _mm256_add_pd(fiy3,ty);
493 fiz3 = _mm256_add_pd(fiz3,tz);
495 fjx2 = _mm256_add_pd(fjx2,tx);
496 fjy2 = _mm256_add_pd(fjy2,ty);
497 fjz2 = _mm256_add_pd(fjz2,tz);
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 /* REACTION-FIELD ELECTROSTATICS */
504 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
505 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velecsum = _mm256_add_pd(velecsum,velec);
512 /* Calculate temporary vectorial force */
513 tx = _mm256_mul_pd(fscal,dx33);
514 ty = _mm256_mul_pd(fscal,dy33);
515 tz = _mm256_mul_pd(fscal,dz33);
517 /* Update vectorial force */
518 fix3 = _mm256_add_pd(fix3,tx);
519 fiy3 = _mm256_add_pd(fiy3,ty);
520 fiz3 = _mm256_add_pd(fiz3,tz);
522 fjx3 = _mm256_add_pd(fjx3,tx);
523 fjy3 = _mm256_add_pd(fjy3,ty);
524 fjz3 = _mm256_add_pd(fjz3,tz);
526 fjptrA = f+j_coord_offsetA;
527 fjptrB = f+j_coord_offsetB;
528 fjptrC = f+j_coord_offsetC;
529 fjptrD = f+j_coord_offsetD;
531 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
532 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
534 /* Inner loop uses 288 flops */
540 /* Get j neighbor index, and coordinate index */
541 jnrlistA = jjnr[jidx];
542 jnrlistB = jjnr[jidx+1];
543 jnrlistC = jjnr[jidx+2];
544 jnrlistD = jjnr[jidx+3];
545 /* Sign of each element will be negative for non-real atoms.
546 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
547 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
549 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
551 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
552 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
553 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
555 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
556 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
557 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
558 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
559 j_coord_offsetA = DIM*jnrA;
560 j_coord_offsetB = DIM*jnrB;
561 j_coord_offsetC = DIM*jnrC;
562 j_coord_offsetD = DIM*jnrD;
564 /* load j atom coordinates */
565 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
566 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
567 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
569 /* Calculate displacement vector */
570 dx11 = _mm256_sub_pd(ix1,jx1);
571 dy11 = _mm256_sub_pd(iy1,jy1);
572 dz11 = _mm256_sub_pd(iz1,jz1);
573 dx12 = _mm256_sub_pd(ix1,jx2);
574 dy12 = _mm256_sub_pd(iy1,jy2);
575 dz12 = _mm256_sub_pd(iz1,jz2);
576 dx13 = _mm256_sub_pd(ix1,jx3);
577 dy13 = _mm256_sub_pd(iy1,jy3);
578 dz13 = _mm256_sub_pd(iz1,jz3);
579 dx21 = _mm256_sub_pd(ix2,jx1);
580 dy21 = _mm256_sub_pd(iy2,jy1);
581 dz21 = _mm256_sub_pd(iz2,jz1);
582 dx22 = _mm256_sub_pd(ix2,jx2);
583 dy22 = _mm256_sub_pd(iy2,jy2);
584 dz22 = _mm256_sub_pd(iz2,jz2);
585 dx23 = _mm256_sub_pd(ix2,jx3);
586 dy23 = _mm256_sub_pd(iy2,jy3);
587 dz23 = _mm256_sub_pd(iz2,jz3);
588 dx31 = _mm256_sub_pd(ix3,jx1);
589 dy31 = _mm256_sub_pd(iy3,jy1);
590 dz31 = _mm256_sub_pd(iz3,jz1);
591 dx32 = _mm256_sub_pd(ix3,jx2);
592 dy32 = _mm256_sub_pd(iy3,jy2);
593 dz32 = _mm256_sub_pd(iz3,jz2);
594 dx33 = _mm256_sub_pd(ix3,jx3);
595 dy33 = _mm256_sub_pd(iy3,jy3);
596 dz33 = _mm256_sub_pd(iz3,jz3);
598 /* Calculate squared distance and things based on it */
599 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
600 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
601 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
602 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
603 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
604 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
605 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
606 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
607 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
609 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
610 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
611 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
612 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
613 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
614 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
615 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
616 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
617 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
619 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
620 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
621 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
622 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
623 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
624 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
625 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
626 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
627 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
629 fjx1 = _mm256_setzero_pd();
630 fjy1 = _mm256_setzero_pd();
631 fjz1 = _mm256_setzero_pd();
632 fjx2 = _mm256_setzero_pd();
633 fjy2 = _mm256_setzero_pd();
634 fjz2 = _mm256_setzero_pd();
635 fjx3 = _mm256_setzero_pd();
636 fjy3 = _mm256_setzero_pd();
637 fjz3 = _mm256_setzero_pd();
639 /**************************
640 * CALCULATE INTERACTIONS *
641 **************************/
643 /* REACTION-FIELD ELECTROSTATICS */
644 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
645 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
647 /* Update potential sum for this i atom from the interaction with this j atom. */
648 velec = _mm256_andnot_pd(dummy_mask,velec);
649 velecsum = _mm256_add_pd(velecsum,velec);
653 fscal = _mm256_andnot_pd(dummy_mask,fscal);
655 /* Calculate temporary vectorial force */
656 tx = _mm256_mul_pd(fscal,dx11);
657 ty = _mm256_mul_pd(fscal,dy11);
658 tz = _mm256_mul_pd(fscal,dz11);
660 /* Update vectorial force */
661 fix1 = _mm256_add_pd(fix1,tx);
662 fiy1 = _mm256_add_pd(fiy1,ty);
663 fiz1 = _mm256_add_pd(fiz1,tz);
665 fjx1 = _mm256_add_pd(fjx1,tx);
666 fjy1 = _mm256_add_pd(fjy1,ty);
667 fjz1 = _mm256_add_pd(fjz1,tz);
669 /**************************
670 * CALCULATE INTERACTIONS *
671 **************************/
673 /* REACTION-FIELD ELECTROSTATICS */
674 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
675 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
677 /* Update potential sum for this i atom from the interaction with this j atom. */
678 velec = _mm256_andnot_pd(dummy_mask,velec);
679 velecsum = _mm256_add_pd(velecsum,velec);
683 fscal = _mm256_andnot_pd(dummy_mask,fscal);
685 /* Calculate temporary vectorial force */
686 tx = _mm256_mul_pd(fscal,dx12);
687 ty = _mm256_mul_pd(fscal,dy12);
688 tz = _mm256_mul_pd(fscal,dz12);
690 /* Update vectorial force */
691 fix1 = _mm256_add_pd(fix1,tx);
692 fiy1 = _mm256_add_pd(fiy1,ty);
693 fiz1 = _mm256_add_pd(fiz1,tz);
695 fjx2 = _mm256_add_pd(fjx2,tx);
696 fjy2 = _mm256_add_pd(fjy2,ty);
697 fjz2 = _mm256_add_pd(fjz2,tz);
699 /**************************
700 * CALCULATE INTERACTIONS *
701 **************************/
703 /* REACTION-FIELD ELECTROSTATICS */
704 velec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_add_pd(rinv13,_mm256_mul_pd(krf,rsq13)),crf));
705 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _mm256_andnot_pd(dummy_mask,velec);
709 velecsum = _mm256_add_pd(velecsum,velec);
713 fscal = _mm256_andnot_pd(dummy_mask,fscal);
715 /* Calculate temporary vectorial force */
716 tx = _mm256_mul_pd(fscal,dx13);
717 ty = _mm256_mul_pd(fscal,dy13);
718 tz = _mm256_mul_pd(fscal,dz13);
720 /* Update vectorial force */
721 fix1 = _mm256_add_pd(fix1,tx);
722 fiy1 = _mm256_add_pd(fiy1,ty);
723 fiz1 = _mm256_add_pd(fiz1,tz);
725 fjx3 = _mm256_add_pd(fjx3,tx);
726 fjy3 = _mm256_add_pd(fjy3,ty);
727 fjz3 = _mm256_add_pd(fjz3,tz);
729 /**************************
730 * CALCULATE INTERACTIONS *
731 **************************/
733 /* REACTION-FIELD ELECTROSTATICS */
734 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
735 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
737 /* Update potential sum for this i atom from the interaction with this j atom. */
738 velec = _mm256_andnot_pd(dummy_mask,velec);
739 velecsum = _mm256_add_pd(velecsum,velec);
743 fscal = _mm256_andnot_pd(dummy_mask,fscal);
745 /* Calculate temporary vectorial force */
746 tx = _mm256_mul_pd(fscal,dx21);
747 ty = _mm256_mul_pd(fscal,dy21);
748 tz = _mm256_mul_pd(fscal,dz21);
750 /* Update vectorial force */
751 fix2 = _mm256_add_pd(fix2,tx);
752 fiy2 = _mm256_add_pd(fiy2,ty);
753 fiz2 = _mm256_add_pd(fiz2,tz);
755 fjx1 = _mm256_add_pd(fjx1,tx);
756 fjy1 = _mm256_add_pd(fjy1,ty);
757 fjz1 = _mm256_add_pd(fjz1,tz);
759 /**************************
760 * CALCULATE INTERACTIONS *
761 **************************/
763 /* REACTION-FIELD ELECTROSTATICS */
764 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
765 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
767 /* Update potential sum for this i atom from the interaction with this j atom. */
768 velec = _mm256_andnot_pd(dummy_mask,velec);
769 velecsum = _mm256_add_pd(velecsum,velec);
773 fscal = _mm256_andnot_pd(dummy_mask,fscal);
775 /* Calculate temporary vectorial force */
776 tx = _mm256_mul_pd(fscal,dx22);
777 ty = _mm256_mul_pd(fscal,dy22);
778 tz = _mm256_mul_pd(fscal,dz22);
780 /* Update vectorial force */
781 fix2 = _mm256_add_pd(fix2,tx);
782 fiy2 = _mm256_add_pd(fiy2,ty);
783 fiz2 = _mm256_add_pd(fiz2,tz);
785 fjx2 = _mm256_add_pd(fjx2,tx);
786 fjy2 = _mm256_add_pd(fjy2,ty);
787 fjz2 = _mm256_add_pd(fjz2,tz);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 /* REACTION-FIELD ELECTROSTATICS */
794 velec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_add_pd(rinv23,_mm256_mul_pd(krf,rsq23)),crf));
795 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
797 /* Update potential sum for this i atom from the interaction with this j atom. */
798 velec = _mm256_andnot_pd(dummy_mask,velec);
799 velecsum = _mm256_add_pd(velecsum,velec);
803 fscal = _mm256_andnot_pd(dummy_mask,fscal);
805 /* Calculate temporary vectorial force */
806 tx = _mm256_mul_pd(fscal,dx23);
807 ty = _mm256_mul_pd(fscal,dy23);
808 tz = _mm256_mul_pd(fscal,dz23);
810 /* Update vectorial force */
811 fix2 = _mm256_add_pd(fix2,tx);
812 fiy2 = _mm256_add_pd(fiy2,ty);
813 fiz2 = _mm256_add_pd(fiz2,tz);
815 fjx3 = _mm256_add_pd(fjx3,tx);
816 fjy3 = _mm256_add_pd(fjy3,ty);
817 fjz3 = _mm256_add_pd(fjz3,tz);
819 /**************************
820 * CALCULATE INTERACTIONS *
821 **************************/
823 /* REACTION-FIELD ELECTROSTATICS */
824 velec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_add_pd(rinv31,_mm256_mul_pd(krf,rsq31)),crf));
825 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
827 /* Update potential sum for this i atom from the interaction with this j atom. */
828 velec = _mm256_andnot_pd(dummy_mask,velec);
829 velecsum = _mm256_add_pd(velecsum,velec);
833 fscal = _mm256_andnot_pd(dummy_mask,fscal);
835 /* Calculate temporary vectorial force */
836 tx = _mm256_mul_pd(fscal,dx31);
837 ty = _mm256_mul_pd(fscal,dy31);
838 tz = _mm256_mul_pd(fscal,dz31);
840 /* Update vectorial force */
841 fix3 = _mm256_add_pd(fix3,tx);
842 fiy3 = _mm256_add_pd(fiy3,ty);
843 fiz3 = _mm256_add_pd(fiz3,tz);
845 fjx1 = _mm256_add_pd(fjx1,tx);
846 fjy1 = _mm256_add_pd(fjy1,ty);
847 fjz1 = _mm256_add_pd(fjz1,tz);
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 /* REACTION-FIELD ELECTROSTATICS */
854 velec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_add_pd(rinv32,_mm256_mul_pd(krf,rsq32)),crf));
855 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
857 /* Update potential sum for this i atom from the interaction with this j atom. */
858 velec = _mm256_andnot_pd(dummy_mask,velec);
859 velecsum = _mm256_add_pd(velecsum,velec);
863 fscal = _mm256_andnot_pd(dummy_mask,fscal);
865 /* Calculate temporary vectorial force */
866 tx = _mm256_mul_pd(fscal,dx32);
867 ty = _mm256_mul_pd(fscal,dy32);
868 tz = _mm256_mul_pd(fscal,dz32);
870 /* Update vectorial force */
871 fix3 = _mm256_add_pd(fix3,tx);
872 fiy3 = _mm256_add_pd(fiy3,ty);
873 fiz3 = _mm256_add_pd(fiz3,tz);
875 fjx2 = _mm256_add_pd(fjx2,tx);
876 fjy2 = _mm256_add_pd(fjy2,ty);
877 fjz2 = _mm256_add_pd(fjz2,tz);
879 /**************************
880 * CALCULATE INTERACTIONS *
881 **************************/
883 /* REACTION-FIELD ELECTROSTATICS */
884 velec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_add_pd(rinv33,_mm256_mul_pd(krf,rsq33)),crf));
885 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
887 /* Update potential sum for this i atom from the interaction with this j atom. */
888 velec = _mm256_andnot_pd(dummy_mask,velec);
889 velecsum = _mm256_add_pd(velecsum,velec);
893 fscal = _mm256_andnot_pd(dummy_mask,fscal);
895 /* Calculate temporary vectorial force */
896 tx = _mm256_mul_pd(fscal,dx33);
897 ty = _mm256_mul_pd(fscal,dy33);
898 tz = _mm256_mul_pd(fscal,dz33);
900 /* Update vectorial force */
901 fix3 = _mm256_add_pd(fix3,tx);
902 fiy3 = _mm256_add_pd(fiy3,ty);
903 fiz3 = _mm256_add_pd(fiz3,tz);
905 fjx3 = _mm256_add_pd(fjx3,tx);
906 fjy3 = _mm256_add_pd(fjy3,ty);
907 fjz3 = _mm256_add_pd(fjz3,tz);
909 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
910 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
911 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
912 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
914 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
915 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
917 /* Inner loop uses 288 flops */
920 /* End of innermost loop */
922 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
923 f+i_coord_offset+DIM,fshift+i_shift_offset);
926 /* Update potential energies */
927 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
929 /* Increment number of inner iterations */
930 inneriter += j_index_end - j_index_start;
932 /* Outer loop uses 19 flops */
935 /* Increment number of outer iterations */
938 /* Update outer/inner flops */
940 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*288);
943 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_256_double
944 * Electrostatics interaction: ReactionField
945 * VdW interaction: None
946 * Geometry: Water4-Water4
947 * Calculate force/pot: Force
950 nb_kernel_ElecRF_VdwNone_GeomW4W4_F_avx_256_double
951 (t_nblist * gmx_restrict nlist,
952 rvec * gmx_restrict xx,
953 rvec * gmx_restrict ff,
954 t_forcerec * gmx_restrict fr,
955 t_mdatoms * gmx_restrict mdatoms,
956 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
957 t_nrnb * gmx_restrict nrnb)
959 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
960 * just 0 for non-waters.
961 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
962 * jnr indices corresponding to data put in the four positions in the SIMD register.
964 int i_shift_offset,i_coord_offset,outeriter,inneriter;
965 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
966 int jnrA,jnrB,jnrC,jnrD;
967 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
968 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
969 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
970 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
972 real *shiftvec,*fshift,*x,*f;
973 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
975 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
976 real * vdwioffsetptr1;
977 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
978 real * vdwioffsetptr2;
979 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
980 real * vdwioffsetptr3;
981 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
982 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
983 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
984 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
985 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
986 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
987 __m256d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
988 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
989 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
990 __m256d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
991 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
992 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
993 __m256d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
994 __m256d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
995 __m256d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
996 __m256d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
997 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
999 __m256d dummy_mask,cutoff_mask;
1000 __m128 tmpmask0,tmpmask1;
1001 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1002 __m256d one = _mm256_set1_pd(1.0);
1003 __m256d two = _mm256_set1_pd(2.0);
1009 jindex = nlist->jindex;
1011 shiftidx = nlist->shift;
1013 shiftvec = fr->shift_vec[0];
1014 fshift = fr->fshift[0];
1015 facel = _mm256_set1_pd(fr->epsfac);
1016 charge = mdatoms->chargeA;
1017 krf = _mm256_set1_pd(fr->ic->k_rf);
1018 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1019 crf = _mm256_set1_pd(fr->ic->c_rf);
1021 /* Setup water-specific parameters */
1022 inr = nlist->iinr[0];
1023 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1024 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1025 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
1027 jq1 = _mm256_set1_pd(charge[inr+1]);
1028 jq2 = _mm256_set1_pd(charge[inr+2]);
1029 jq3 = _mm256_set1_pd(charge[inr+3]);
1030 qq11 = _mm256_mul_pd(iq1,jq1);
1031 qq12 = _mm256_mul_pd(iq1,jq2);
1032 qq13 = _mm256_mul_pd(iq1,jq3);
1033 qq21 = _mm256_mul_pd(iq2,jq1);
1034 qq22 = _mm256_mul_pd(iq2,jq2);
1035 qq23 = _mm256_mul_pd(iq2,jq3);
1036 qq31 = _mm256_mul_pd(iq3,jq1);
1037 qq32 = _mm256_mul_pd(iq3,jq2);
1038 qq33 = _mm256_mul_pd(iq3,jq3);
1040 /* Avoid stupid compiler warnings */
1041 jnrA = jnrB = jnrC = jnrD = 0;
1042 j_coord_offsetA = 0;
1043 j_coord_offsetB = 0;
1044 j_coord_offsetC = 0;
1045 j_coord_offsetD = 0;
1050 for(iidx=0;iidx<4*DIM;iidx++)
1052 scratch[iidx] = 0.0;
1055 /* Start outer loop over neighborlists */
1056 for(iidx=0; iidx<nri; iidx++)
1058 /* Load shift vector for this list */
1059 i_shift_offset = DIM*shiftidx[iidx];
1061 /* Load limits for loop over neighbors */
1062 j_index_start = jindex[iidx];
1063 j_index_end = jindex[iidx+1];
1065 /* Get outer coordinate index */
1067 i_coord_offset = DIM*inr;
1069 /* Load i particle coords and add shift vector */
1070 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1071 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1073 fix1 = _mm256_setzero_pd();
1074 fiy1 = _mm256_setzero_pd();
1075 fiz1 = _mm256_setzero_pd();
1076 fix2 = _mm256_setzero_pd();
1077 fiy2 = _mm256_setzero_pd();
1078 fiz2 = _mm256_setzero_pd();
1079 fix3 = _mm256_setzero_pd();
1080 fiy3 = _mm256_setzero_pd();
1081 fiz3 = _mm256_setzero_pd();
1083 /* Start inner kernel loop */
1084 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1087 /* Get j neighbor index, and coordinate index */
1089 jnrB = jjnr[jidx+1];
1090 jnrC = jjnr[jidx+2];
1091 jnrD = jjnr[jidx+3];
1092 j_coord_offsetA = DIM*jnrA;
1093 j_coord_offsetB = DIM*jnrB;
1094 j_coord_offsetC = DIM*jnrC;
1095 j_coord_offsetD = DIM*jnrD;
1097 /* load j atom coordinates */
1098 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1099 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1100 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1102 /* Calculate displacement vector */
1103 dx11 = _mm256_sub_pd(ix1,jx1);
1104 dy11 = _mm256_sub_pd(iy1,jy1);
1105 dz11 = _mm256_sub_pd(iz1,jz1);
1106 dx12 = _mm256_sub_pd(ix1,jx2);
1107 dy12 = _mm256_sub_pd(iy1,jy2);
1108 dz12 = _mm256_sub_pd(iz1,jz2);
1109 dx13 = _mm256_sub_pd(ix1,jx3);
1110 dy13 = _mm256_sub_pd(iy1,jy3);
1111 dz13 = _mm256_sub_pd(iz1,jz3);
1112 dx21 = _mm256_sub_pd(ix2,jx1);
1113 dy21 = _mm256_sub_pd(iy2,jy1);
1114 dz21 = _mm256_sub_pd(iz2,jz1);
1115 dx22 = _mm256_sub_pd(ix2,jx2);
1116 dy22 = _mm256_sub_pd(iy2,jy2);
1117 dz22 = _mm256_sub_pd(iz2,jz2);
1118 dx23 = _mm256_sub_pd(ix2,jx3);
1119 dy23 = _mm256_sub_pd(iy2,jy3);
1120 dz23 = _mm256_sub_pd(iz2,jz3);
1121 dx31 = _mm256_sub_pd(ix3,jx1);
1122 dy31 = _mm256_sub_pd(iy3,jy1);
1123 dz31 = _mm256_sub_pd(iz3,jz1);
1124 dx32 = _mm256_sub_pd(ix3,jx2);
1125 dy32 = _mm256_sub_pd(iy3,jy2);
1126 dz32 = _mm256_sub_pd(iz3,jz2);
1127 dx33 = _mm256_sub_pd(ix3,jx3);
1128 dy33 = _mm256_sub_pd(iy3,jy3);
1129 dz33 = _mm256_sub_pd(iz3,jz3);
1131 /* Calculate squared distance and things based on it */
1132 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1133 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1134 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1135 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1136 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1137 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1138 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1139 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1140 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1142 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1143 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1144 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1145 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1146 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1147 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1148 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1149 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1150 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1152 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1153 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1154 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1155 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1156 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1157 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1158 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1159 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1160 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1162 fjx1 = _mm256_setzero_pd();
1163 fjy1 = _mm256_setzero_pd();
1164 fjz1 = _mm256_setzero_pd();
1165 fjx2 = _mm256_setzero_pd();
1166 fjy2 = _mm256_setzero_pd();
1167 fjz2 = _mm256_setzero_pd();
1168 fjx3 = _mm256_setzero_pd();
1169 fjy3 = _mm256_setzero_pd();
1170 fjz3 = _mm256_setzero_pd();
1172 /**************************
1173 * CALCULATE INTERACTIONS *
1174 **************************/
1176 /* REACTION-FIELD ELECTROSTATICS */
1177 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1181 /* Calculate temporary vectorial force */
1182 tx = _mm256_mul_pd(fscal,dx11);
1183 ty = _mm256_mul_pd(fscal,dy11);
1184 tz = _mm256_mul_pd(fscal,dz11);
1186 /* Update vectorial force */
1187 fix1 = _mm256_add_pd(fix1,tx);
1188 fiy1 = _mm256_add_pd(fiy1,ty);
1189 fiz1 = _mm256_add_pd(fiz1,tz);
1191 fjx1 = _mm256_add_pd(fjx1,tx);
1192 fjy1 = _mm256_add_pd(fjy1,ty);
1193 fjz1 = _mm256_add_pd(fjz1,tz);
1195 /**************************
1196 * CALCULATE INTERACTIONS *
1197 **************************/
1199 /* REACTION-FIELD ELECTROSTATICS */
1200 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1204 /* Calculate temporary vectorial force */
1205 tx = _mm256_mul_pd(fscal,dx12);
1206 ty = _mm256_mul_pd(fscal,dy12);
1207 tz = _mm256_mul_pd(fscal,dz12);
1209 /* Update vectorial force */
1210 fix1 = _mm256_add_pd(fix1,tx);
1211 fiy1 = _mm256_add_pd(fiy1,ty);
1212 fiz1 = _mm256_add_pd(fiz1,tz);
1214 fjx2 = _mm256_add_pd(fjx2,tx);
1215 fjy2 = _mm256_add_pd(fjy2,ty);
1216 fjz2 = _mm256_add_pd(fjz2,tz);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 /* REACTION-FIELD ELECTROSTATICS */
1223 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1227 /* Calculate temporary vectorial force */
1228 tx = _mm256_mul_pd(fscal,dx13);
1229 ty = _mm256_mul_pd(fscal,dy13);
1230 tz = _mm256_mul_pd(fscal,dz13);
1232 /* Update vectorial force */
1233 fix1 = _mm256_add_pd(fix1,tx);
1234 fiy1 = _mm256_add_pd(fiy1,ty);
1235 fiz1 = _mm256_add_pd(fiz1,tz);
1237 fjx3 = _mm256_add_pd(fjx3,tx);
1238 fjy3 = _mm256_add_pd(fjy3,ty);
1239 fjz3 = _mm256_add_pd(fjz3,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 /* REACTION-FIELD ELECTROSTATICS */
1246 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1250 /* Calculate temporary vectorial force */
1251 tx = _mm256_mul_pd(fscal,dx21);
1252 ty = _mm256_mul_pd(fscal,dy21);
1253 tz = _mm256_mul_pd(fscal,dz21);
1255 /* Update vectorial force */
1256 fix2 = _mm256_add_pd(fix2,tx);
1257 fiy2 = _mm256_add_pd(fiy2,ty);
1258 fiz2 = _mm256_add_pd(fiz2,tz);
1260 fjx1 = _mm256_add_pd(fjx1,tx);
1261 fjy1 = _mm256_add_pd(fjy1,ty);
1262 fjz1 = _mm256_add_pd(fjz1,tz);
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 /* REACTION-FIELD ELECTROSTATICS */
1269 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1273 /* Calculate temporary vectorial force */
1274 tx = _mm256_mul_pd(fscal,dx22);
1275 ty = _mm256_mul_pd(fscal,dy22);
1276 tz = _mm256_mul_pd(fscal,dz22);
1278 /* Update vectorial force */
1279 fix2 = _mm256_add_pd(fix2,tx);
1280 fiy2 = _mm256_add_pd(fiy2,ty);
1281 fiz2 = _mm256_add_pd(fiz2,tz);
1283 fjx2 = _mm256_add_pd(fjx2,tx);
1284 fjy2 = _mm256_add_pd(fjy2,ty);
1285 fjz2 = _mm256_add_pd(fjz2,tz);
1287 /**************************
1288 * CALCULATE INTERACTIONS *
1289 **************************/
1291 /* REACTION-FIELD ELECTROSTATICS */
1292 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1296 /* Calculate temporary vectorial force */
1297 tx = _mm256_mul_pd(fscal,dx23);
1298 ty = _mm256_mul_pd(fscal,dy23);
1299 tz = _mm256_mul_pd(fscal,dz23);
1301 /* Update vectorial force */
1302 fix2 = _mm256_add_pd(fix2,tx);
1303 fiy2 = _mm256_add_pd(fiy2,ty);
1304 fiz2 = _mm256_add_pd(fiz2,tz);
1306 fjx3 = _mm256_add_pd(fjx3,tx);
1307 fjy3 = _mm256_add_pd(fjy3,ty);
1308 fjz3 = _mm256_add_pd(fjz3,tz);
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 /* REACTION-FIELD ELECTROSTATICS */
1315 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1319 /* Calculate temporary vectorial force */
1320 tx = _mm256_mul_pd(fscal,dx31);
1321 ty = _mm256_mul_pd(fscal,dy31);
1322 tz = _mm256_mul_pd(fscal,dz31);
1324 /* Update vectorial force */
1325 fix3 = _mm256_add_pd(fix3,tx);
1326 fiy3 = _mm256_add_pd(fiy3,ty);
1327 fiz3 = _mm256_add_pd(fiz3,tz);
1329 fjx1 = _mm256_add_pd(fjx1,tx);
1330 fjy1 = _mm256_add_pd(fjy1,ty);
1331 fjz1 = _mm256_add_pd(fjz1,tz);
1333 /**************************
1334 * CALCULATE INTERACTIONS *
1335 **************************/
1337 /* REACTION-FIELD ELECTROSTATICS */
1338 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1342 /* Calculate temporary vectorial force */
1343 tx = _mm256_mul_pd(fscal,dx32);
1344 ty = _mm256_mul_pd(fscal,dy32);
1345 tz = _mm256_mul_pd(fscal,dz32);
1347 /* Update vectorial force */
1348 fix3 = _mm256_add_pd(fix3,tx);
1349 fiy3 = _mm256_add_pd(fiy3,ty);
1350 fiz3 = _mm256_add_pd(fiz3,tz);
1352 fjx2 = _mm256_add_pd(fjx2,tx);
1353 fjy2 = _mm256_add_pd(fjy2,ty);
1354 fjz2 = _mm256_add_pd(fjz2,tz);
1356 /**************************
1357 * CALCULATE INTERACTIONS *
1358 **************************/
1360 /* REACTION-FIELD ELECTROSTATICS */
1361 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1365 /* Calculate temporary vectorial force */
1366 tx = _mm256_mul_pd(fscal,dx33);
1367 ty = _mm256_mul_pd(fscal,dy33);
1368 tz = _mm256_mul_pd(fscal,dz33);
1370 /* Update vectorial force */
1371 fix3 = _mm256_add_pd(fix3,tx);
1372 fiy3 = _mm256_add_pd(fiy3,ty);
1373 fiz3 = _mm256_add_pd(fiz3,tz);
1375 fjx3 = _mm256_add_pd(fjx3,tx);
1376 fjy3 = _mm256_add_pd(fjy3,ty);
1377 fjz3 = _mm256_add_pd(fjz3,tz);
1379 fjptrA = f+j_coord_offsetA;
1380 fjptrB = f+j_coord_offsetB;
1381 fjptrC = f+j_coord_offsetC;
1382 fjptrD = f+j_coord_offsetD;
1384 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1385 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1387 /* Inner loop uses 243 flops */
1390 if(jidx<j_index_end)
1393 /* Get j neighbor index, and coordinate index */
1394 jnrlistA = jjnr[jidx];
1395 jnrlistB = jjnr[jidx+1];
1396 jnrlistC = jjnr[jidx+2];
1397 jnrlistD = jjnr[jidx+3];
1398 /* Sign of each element will be negative for non-real atoms.
1399 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1400 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1402 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1404 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1405 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1406 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1408 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1409 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1410 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1411 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1412 j_coord_offsetA = DIM*jnrA;
1413 j_coord_offsetB = DIM*jnrB;
1414 j_coord_offsetC = DIM*jnrC;
1415 j_coord_offsetD = DIM*jnrD;
1417 /* load j atom coordinates */
1418 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1419 x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1420 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1422 /* Calculate displacement vector */
1423 dx11 = _mm256_sub_pd(ix1,jx1);
1424 dy11 = _mm256_sub_pd(iy1,jy1);
1425 dz11 = _mm256_sub_pd(iz1,jz1);
1426 dx12 = _mm256_sub_pd(ix1,jx2);
1427 dy12 = _mm256_sub_pd(iy1,jy2);
1428 dz12 = _mm256_sub_pd(iz1,jz2);
1429 dx13 = _mm256_sub_pd(ix1,jx3);
1430 dy13 = _mm256_sub_pd(iy1,jy3);
1431 dz13 = _mm256_sub_pd(iz1,jz3);
1432 dx21 = _mm256_sub_pd(ix2,jx1);
1433 dy21 = _mm256_sub_pd(iy2,jy1);
1434 dz21 = _mm256_sub_pd(iz2,jz1);
1435 dx22 = _mm256_sub_pd(ix2,jx2);
1436 dy22 = _mm256_sub_pd(iy2,jy2);
1437 dz22 = _mm256_sub_pd(iz2,jz2);
1438 dx23 = _mm256_sub_pd(ix2,jx3);
1439 dy23 = _mm256_sub_pd(iy2,jy3);
1440 dz23 = _mm256_sub_pd(iz2,jz3);
1441 dx31 = _mm256_sub_pd(ix3,jx1);
1442 dy31 = _mm256_sub_pd(iy3,jy1);
1443 dz31 = _mm256_sub_pd(iz3,jz1);
1444 dx32 = _mm256_sub_pd(ix3,jx2);
1445 dy32 = _mm256_sub_pd(iy3,jy2);
1446 dz32 = _mm256_sub_pd(iz3,jz2);
1447 dx33 = _mm256_sub_pd(ix3,jx3);
1448 dy33 = _mm256_sub_pd(iy3,jy3);
1449 dz33 = _mm256_sub_pd(iz3,jz3);
1451 /* Calculate squared distance and things based on it */
1452 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1453 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1454 rsq13 = gmx_mm256_calc_rsq_pd(dx13,dy13,dz13);
1455 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1456 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1457 rsq23 = gmx_mm256_calc_rsq_pd(dx23,dy23,dz23);
1458 rsq31 = gmx_mm256_calc_rsq_pd(dx31,dy31,dz31);
1459 rsq32 = gmx_mm256_calc_rsq_pd(dx32,dy32,dz32);
1460 rsq33 = gmx_mm256_calc_rsq_pd(dx33,dy33,dz33);
1462 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1463 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1464 rinv13 = gmx_mm256_invsqrt_pd(rsq13);
1465 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1466 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1467 rinv23 = gmx_mm256_invsqrt_pd(rsq23);
1468 rinv31 = gmx_mm256_invsqrt_pd(rsq31);
1469 rinv32 = gmx_mm256_invsqrt_pd(rsq32);
1470 rinv33 = gmx_mm256_invsqrt_pd(rsq33);
1472 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1473 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1474 rinvsq13 = _mm256_mul_pd(rinv13,rinv13);
1475 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1476 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1477 rinvsq23 = _mm256_mul_pd(rinv23,rinv23);
1478 rinvsq31 = _mm256_mul_pd(rinv31,rinv31);
1479 rinvsq32 = _mm256_mul_pd(rinv32,rinv32);
1480 rinvsq33 = _mm256_mul_pd(rinv33,rinv33);
1482 fjx1 = _mm256_setzero_pd();
1483 fjy1 = _mm256_setzero_pd();
1484 fjz1 = _mm256_setzero_pd();
1485 fjx2 = _mm256_setzero_pd();
1486 fjy2 = _mm256_setzero_pd();
1487 fjz2 = _mm256_setzero_pd();
1488 fjx3 = _mm256_setzero_pd();
1489 fjy3 = _mm256_setzero_pd();
1490 fjz3 = _mm256_setzero_pd();
1492 /**************************
1493 * CALCULATE INTERACTIONS *
1494 **************************/
1496 /* REACTION-FIELD ELECTROSTATICS */
1497 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1501 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1503 /* Calculate temporary vectorial force */
1504 tx = _mm256_mul_pd(fscal,dx11);
1505 ty = _mm256_mul_pd(fscal,dy11);
1506 tz = _mm256_mul_pd(fscal,dz11);
1508 /* Update vectorial force */
1509 fix1 = _mm256_add_pd(fix1,tx);
1510 fiy1 = _mm256_add_pd(fiy1,ty);
1511 fiz1 = _mm256_add_pd(fiz1,tz);
1513 fjx1 = _mm256_add_pd(fjx1,tx);
1514 fjy1 = _mm256_add_pd(fjy1,ty);
1515 fjz1 = _mm256_add_pd(fjz1,tz);
1517 /**************************
1518 * CALCULATE INTERACTIONS *
1519 **************************/
1521 /* REACTION-FIELD ELECTROSTATICS */
1522 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1526 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1528 /* Calculate temporary vectorial force */
1529 tx = _mm256_mul_pd(fscal,dx12);
1530 ty = _mm256_mul_pd(fscal,dy12);
1531 tz = _mm256_mul_pd(fscal,dz12);
1533 /* Update vectorial force */
1534 fix1 = _mm256_add_pd(fix1,tx);
1535 fiy1 = _mm256_add_pd(fiy1,ty);
1536 fiz1 = _mm256_add_pd(fiz1,tz);
1538 fjx2 = _mm256_add_pd(fjx2,tx);
1539 fjy2 = _mm256_add_pd(fjy2,ty);
1540 fjz2 = _mm256_add_pd(fjz2,tz);
1542 /**************************
1543 * CALCULATE INTERACTIONS *
1544 **************************/
1546 /* REACTION-FIELD ELECTROSTATICS */
1547 felec = _mm256_mul_pd(qq13,_mm256_sub_pd(_mm256_mul_pd(rinv13,rinvsq13),krf2));
1551 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1553 /* Calculate temporary vectorial force */
1554 tx = _mm256_mul_pd(fscal,dx13);
1555 ty = _mm256_mul_pd(fscal,dy13);
1556 tz = _mm256_mul_pd(fscal,dz13);
1558 /* Update vectorial force */
1559 fix1 = _mm256_add_pd(fix1,tx);
1560 fiy1 = _mm256_add_pd(fiy1,ty);
1561 fiz1 = _mm256_add_pd(fiz1,tz);
1563 fjx3 = _mm256_add_pd(fjx3,tx);
1564 fjy3 = _mm256_add_pd(fjy3,ty);
1565 fjz3 = _mm256_add_pd(fjz3,tz);
1567 /**************************
1568 * CALCULATE INTERACTIONS *
1569 **************************/
1571 /* REACTION-FIELD ELECTROSTATICS */
1572 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1576 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1578 /* Calculate temporary vectorial force */
1579 tx = _mm256_mul_pd(fscal,dx21);
1580 ty = _mm256_mul_pd(fscal,dy21);
1581 tz = _mm256_mul_pd(fscal,dz21);
1583 /* Update vectorial force */
1584 fix2 = _mm256_add_pd(fix2,tx);
1585 fiy2 = _mm256_add_pd(fiy2,ty);
1586 fiz2 = _mm256_add_pd(fiz2,tz);
1588 fjx1 = _mm256_add_pd(fjx1,tx);
1589 fjy1 = _mm256_add_pd(fjy1,ty);
1590 fjz1 = _mm256_add_pd(fjz1,tz);
1592 /**************************
1593 * CALCULATE INTERACTIONS *
1594 **************************/
1596 /* REACTION-FIELD ELECTROSTATICS */
1597 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1601 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1603 /* Calculate temporary vectorial force */
1604 tx = _mm256_mul_pd(fscal,dx22);
1605 ty = _mm256_mul_pd(fscal,dy22);
1606 tz = _mm256_mul_pd(fscal,dz22);
1608 /* Update vectorial force */
1609 fix2 = _mm256_add_pd(fix2,tx);
1610 fiy2 = _mm256_add_pd(fiy2,ty);
1611 fiz2 = _mm256_add_pd(fiz2,tz);
1613 fjx2 = _mm256_add_pd(fjx2,tx);
1614 fjy2 = _mm256_add_pd(fjy2,ty);
1615 fjz2 = _mm256_add_pd(fjz2,tz);
1617 /**************************
1618 * CALCULATE INTERACTIONS *
1619 **************************/
1621 /* REACTION-FIELD ELECTROSTATICS */
1622 felec = _mm256_mul_pd(qq23,_mm256_sub_pd(_mm256_mul_pd(rinv23,rinvsq23),krf2));
1626 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1628 /* Calculate temporary vectorial force */
1629 tx = _mm256_mul_pd(fscal,dx23);
1630 ty = _mm256_mul_pd(fscal,dy23);
1631 tz = _mm256_mul_pd(fscal,dz23);
1633 /* Update vectorial force */
1634 fix2 = _mm256_add_pd(fix2,tx);
1635 fiy2 = _mm256_add_pd(fiy2,ty);
1636 fiz2 = _mm256_add_pd(fiz2,tz);
1638 fjx3 = _mm256_add_pd(fjx3,tx);
1639 fjy3 = _mm256_add_pd(fjy3,ty);
1640 fjz3 = _mm256_add_pd(fjz3,tz);
1642 /**************************
1643 * CALCULATE INTERACTIONS *
1644 **************************/
1646 /* REACTION-FIELD ELECTROSTATICS */
1647 felec = _mm256_mul_pd(qq31,_mm256_sub_pd(_mm256_mul_pd(rinv31,rinvsq31),krf2));
1651 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1653 /* Calculate temporary vectorial force */
1654 tx = _mm256_mul_pd(fscal,dx31);
1655 ty = _mm256_mul_pd(fscal,dy31);
1656 tz = _mm256_mul_pd(fscal,dz31);
1658 /* Update vectorial force */
1659 fix3 = _mm256_add_pd(fix3,tx);
1660 fiy3 = _mm256_add_pd(fiy3,ty);
1661 fiz3 = _mm256_add_pd(fiz3,tz);
1663 fjx1 = _mm256_add_pd(fjx1,tx);
1664 fjy1 = _mm256_add_pd(fjy1,ty);
1665 fjz1 = _mm256_add_pd(fjz1,tz);
1667 /**************************
1668 * CALCULATE INTERACTIONS *
1669 **************************/
1671 /* REACTION-FIELD ELECTROSTATICS */
1672 felec = _mm256_mul_pd(qq32,_mm256_sub_pd(_mm256_mul_pd(rinv32,rinvsq32),krf2));
1676 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1678 /* Calculate temporary vectorial force */
1679 tx = _mm256_mul_pd(fscal,dx32);
1680 ty = _mm256_mul_pd(fscal,dy32);
1681 tz = _mm256_mul_pd(fscal,dz32);
1683 /* Update vectorial force */
1684 fix3 = _mm256_add_pd(fix3,tx);
1685 fiy3 = _mm256_add_pd(fiy3,ty);
1686 fiz3 = _mm256_add_pd(fiz3,tz);
1688 fjx2 = _mm256_add_pd(fjx2,tx);
1689 fjy2 = _mm256_add_pd(fjy2,ty);
1690 fjz2 = _mm256_add_pd(fjz2,tz);
1692 /**************************
1693 * CALCULATE INTERACTIONS *
1694 **************************/
1696 /* REACTION-FIELD ELECTROSTATICS */
1697 felec = _mm256_mul_pd(qq33,_mm256_sub_pd(_mm256_mul_pd(rinv33,rinvsq33),krf2));
1701 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1703 /* Calculate temporary vectorial force */
1704 tx = _mm256_mul_pd(fscal,dx33);
1705 ty = _mm256_mul_pd(fscal,dy33);
1706 tz = _mm256_mul_pd(fscal,dz33);
1708 /* Update vectorial force */
1709 fix3 = _mm256_add_pd(fix3,tx);
1710 fiy3 = _mm256_add_pd(fiy3,ty);
1711 fiz3 = _mm256_add_pd(fiz3,tz);
1713 fjx3 = _mm256_add_pd(fjx3,tx);
1714 fjy3 = _mm256_add_pd(fjy3,ty);
1715 fjz3 = _mm256_add_pd(fjz3,tz);
1717 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1718 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1719 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1720 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1722 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1723 fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1725 /* Inner loop uses 243 flops */
1728 /* End of innermost loop */
1730 gmx_mm256_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1731 f+i_coord_offset+DIM,fshift+i_shift_offset);
1733 /* Increment number of inner iterations */
1734 inneriter += j_index_end - j_index_start;
1736 /* Outer loop uses 18 flops */
1739 /* Increment number of outer iterations */
1742 /* Update outer/inner flops */
1744 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*243);