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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_256_double
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
95 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
96 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
97 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
98 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
100 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
101 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
102 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
105 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
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;
128 /* Setup water-specific parameters */
129 inr = nlist->iinr[0];
130 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+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]));
134 jq0 = _mm256_set1_pd(charge[inr+0]);
135 jq1 = _mm256_set1_pd(charge[inr+1]);
136 jq2 = _mm256_set1_pd(charge[inr+2]);
137 qq00 = _mm256_mul_pd(iq0,jq0);
138 qq01 = _mm256_mul_pd(iq0,jq1);
139 qq02 = _mm256_mul_pd(iq0,jq2);
140 qq10 = _mm256_mul_pd(iq1,jq0);
141 qq11 = _mm256_mul_pd(iq1,jq1);
142 qq12 = _mm256_mul_pd(iq1,jq2);
143 qq20 = _mm256_mul_pd(iq2,jq0);
144 qq21 = _mm256_mul_pd(iq2,jq1);
145 qq22 = _mm256_mul_pd(iq2,jq2);
147 /* Avoid stupid compiler warnings */
148 jnrA = jnrB = jnrC = jnrD = 0;
157 for(iidx=0;iidx<4*DIM;iidx++)
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm256_setzero_pd();
181 fiy0 = _mm256_setzero_pd();
182 fiz0 = _mm256_setzero_pd();
183 fix1 = _mm256_setzero_pd();
184 fiy1 = _mm256_setzero_pd();
185 fiz1 = _mm256_setzero_pd();
186 fix2 = _mm256_setzero_pd();
187 fiy2 = _mm256_setzero_pd();
188 fiz2 = _mm256_setzero_pd();
190 /* Reset potential sums */
191 velecsum = _mm256_setzero_pd();
193 /* Start inner kernel loop */
194 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
197 /* Get j neighbor index, and coordinate index */
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
204 j_coord_offsetC = DIM*jnrC;
205 j_coord_offsetD = DIM*jnrD;
207 /* load j atom coordinates */
208 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
209 x+j_coord_offsetC,x+j_coord_offsetD,
210 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
212 /* Calculate displacement vector */
213 dx00 = _mm256_sub_pd(ix0,jx0);
214 dy00 = _mm256_sub_pd(iy0,jy0);
215 dz00 = _mm256_sub_pd(iz0,jz0);
216 dx01 = _mm256_sub_pd(ix0,jx1);
217 dy01 = _mm256_sub_pd(iy0,jy1);
218 dz01 = _mm256_sub_pd(iz0,jz1);
219 dx02 = _mm256_sub_pd(ix0,jx2);
220 dy02 = _mm256_sub_pd(iy0,jy2);
221 dz02 = _mm256_sub_pd(iz0,jz2);
222 dx10 = _mm256_sub_pd(ix1,jx0);
223 dy10 = _mm256_sub_pd(iy1,jy0);
224 dz10 = _mm256_sub_pd(iz1,jz0);
225 dx11 = _mm256_sub_pd(ix1,jx1);
226 dy11 = _mm256_sub_pd(iy1,jy1);
227 dz11 = _mm256_sub_pd(iz1,jz1);
228 dx12 = _mm256_sub_pd(ix1,jx2);
229 dy12 = _mm256_sub_pd(iy1,jy2);
230 dz12 = _mm256_sub_pd(iz1,jz2);
231 dx20 = _mm256_sub_pd(ix2,jx0);
232 dy20 = _mm256_sub_pd(iy2,jy0);
233 dz20 = _mm256_sub_pd(iz2,jz0);
234 dx21 = _mm256_sub_pd(ix2,jx1);
235 dy21 = _mm256_sub_pd(iy2,jy1);
236 dz21 = _mm256_sub_pd(iz2,jz1);
237 dx22 = _mm256_sub_pd(ix2,jx2);
238 dy22 = _mm256_sub_pd(iy2,jy2);
239 dz22 = _mm256_sub_pd(iz2,jz2);
241 /* Calculate squared distance and things based on it */
242 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
243 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
244 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
245 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
246 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
247 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
248 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
249 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
250 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
252 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
253 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
254 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
255 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
256 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
257 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
258 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
259 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
260 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
262 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
263 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
264 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
265 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
266 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
267 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
268 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
269 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
270 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
272 fjx0 = _mm256_setzero_pd();
273 fjy0 = _mm256_setzero_pd();
274 fjz0 = _mm256_setzero_pd();
275 fjx1 = _mm256_setzero_pd();
276 fjy1 = _mm256_setzero_pd();
277 fjz1 = _mm256_setzero_pd();
278 fjx2 = _mm256_setzero_pd();
279 fjy2 = _mm256_setzero_pd();
280 fjz2 = _mm256_setzero_pd();
282 /**************************
283 * CALCULATE INTERACTIONS *
284 **************************/
286 /* COULOMB ELECTROSTATICS */
287 velec = _mm256_mul_pd(qq00,rinv00);
288 felec = _mm256_mul_pd(velec,rinvsq00);
290 /* Update potential sum for this i atom from the interaction with this j atom. */
291 velecsum = _mm256_add_pd(velecsum,velec);
295 /* Calculate temporary vectorial force */
296 tx = _mm256_mul_pd(fscal,dx00);
297 ty = _mm256_mul_pd(fscal,dy00);
298 tz = _mm256_mul_pd(fscal,dz00);
300 /* Update vectorial force */
301 fix0 = _mm256_add_pd(fix0,tx);
302 fiy0 = _mm256_add_pd(fiy0,ty);
303 fiz0 = _mm256_add_pd(fiz0,tz);
305 fjx0 = _mm256_add_pd(fjx0,tx);
306 fjy0 = _mm256_add_pd(fjy0,ty);
307 fjz0 = _mm256_add_pd(fjz0,tz);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 /* COULOMB ELECTROSTATICS */
314 velec = _mm256_mul_pd(qq01,rinv01);
315 felec = _mm256_mul_pd(velec,rinvsq01);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velecsum = _mm256_add_pd(velecsum,velec);
322 /* Calculate temporary vectorial force */
323 tx = _mm256_mul_pd(fscal,dx01);
324 ty = _mm256_mul_pd(fscal,dy01);
325 tz = _mm256_mul_pd(fscal,dz01);
327 /* Update vectorial force */
328 fix0 = _mm256_add_pd(fix0,tx);
329 fiy0 = _mm256_add_pd(fiy0,ty);
330 fiz0 = _mm256_add_pd(fiz0,tz);
332 fjx1 = _mm256_add_pd(fjx1,tx);
333 fjy1 = _mm256_add_pd(fjy1,ty);
334 fjz1 = _mm256_add_pd(fjz1,tz);
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
340 /* COULOMB ELECTROSTATICS */
341 velec = _mm256_mul_pd(qq02,rinv02);
342 felec = _mm256_mul_pd(velec,rinvsq02);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm256_add_pd(velecsum,velec);
349 /* Calculate temporary vectorial force */
350 tx = _mm256_mul_pd(fscal,dx02);
351 ty = _mm256_mul_pd(fscal,dy02);
352 tz = _mm256_mul_pd(fscal,dz02);
354 /* Update vectorial force */
355 fix0 = _mm256_add_pd(fix0,tx);
356 fiy0 = _mm256_add_pd(fiy0,ty);
357 fiz0 = _mm256_add_pd(fiz0,tz);
359 fjx2 = _mm256_add_pd(fjx2,tx);
360 fjy2 = _mm256_add_pd(fjy2,ty);
361 fjz2 = _mm256_add_pd(fjz2,tz);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 /* COULOMB ELECTROSTATICS */
368 velec = _mm256_mul_pd(qq10,rinv10);
369 felec = _mm256_mul_pd(velec,rinvsq10);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velecsum = _mm256_add_pd(velecsum,velec);
376 /* Calculate temporary vectorial force */
377 tx = _mm256_mul_pd(fscal,dx10);
378 ty = _mm256_mul_pd(fscal,dy10);
379 tz = _mm256_mul_pd(fscal,dz10);
381 /* Update vectorial force */
382 fix1 = _mm256_add_pd(fix1,tx);
383 fiy1 = _mm256_add_pd(fiy1,ty);
384 fiz1 = _mm256_add_pd(fiz1,tz);
386 fjx0 = _mm256_add_pd(fjx0,tx);
387 fjy0 = _mm256_add_pd(fjy0,ty);
388 fjz0 = _mm256_add_pd(fjz0,tz);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 /* COULOMB ELECTROSTATICS */
395 velec = _mm256_mul_pd(qq11,rinv11);
396 felec = _mm256_mul_pd(velec,rinvsq11);
398 /* Update potential sum for this i atom from the interaction with this j atom. */
399 velecsum = _mm256_add_pd(velecsum,velec);
403 /* Calculate temporary vectorial force */
404 tx = _mm256_mul_pd(fscal,dx11);
405 ty = _mm256_mul_pd(fscal,dy11);
406 tz = _mm256_mul_pd(fscal,dz11);
408 /* Update vectorial force */
409 fix1 = _mm256_add_pd(fix1,tx);
410 fiy1 = _mm256_add_pd(fiy1,ty);
411 fiz1 = _mm256_add_pd(fiz1,tz);
413 fjx1 = _mm256_add_pd(fjx1,tx);
414 fjy1 = _mm256_add_pd(fjy1,ty);
415 fjz1 = _mm256_add_pd(fjz1,tz);
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
421 /* COULOMB ELECTROSTATICS */
422 velec = _mm256_mul_pd(qq12,rinv12);
423 felec = _mm256_mul_pd(velec,rinvsq12);
425 /* Update potential sum for this i atom from the interaction with this j atom. */
426 velecsum = _mm256_add_pd(velecsum,velec);
430 /* Calculate temporary vectorial force */
431 tx = _mm256_mul_pd(fscal,dx12);
432 ty = _mm256_mul_pd(fscal,dy12);
433 tz = _mm256_mul_pd(fscal,dz12);
435 /* Update vectorial force */
436 fix1 = _mm256_add_pd(fix1,tx);
437 fiy1 = _mm256_add_pd(fiy1,ty);
438 fiz1 = _mm256_add_pd(fiz1,tz);
440 fjx2 = _mm256_add_pd(fjx2,tx);
441 fjy2 = _mm256_add_pd(fjy2,ty);
442 fjz2 = _mm256_add_pd(fjz2,tz);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 /* COULOMB ELECTROSTATICS */
449 velec = _mm256_mul_pd(qq20,rinv20);
450 felec = _mm256_mul_pd(velec,rinvsq20);
452 /* Update potential sum for this i atom from the interaction with this j atom. */
453 velecsum = _mm256_add_pd(velecsum,velec);
457 /* Calculate temporary vectorial force */
458 tx = _mm256_mul_pd(fscal,dx20);
459 ty = _mm256_mul_pd(fscal,dy20);
460 tz = _mm256_mul_pd(fscal,dz20);
462 /* Update vectorial force */
463 fix2 = _mm256_add_pd(fix2,tx);
464 fiy2 = _mm256_add_pd(fiy2,ty);
465 fiz2 = _mm256_add_pd(fiz2,tz);
467 fjx0 = _mm256_add_pd(fjx0,tx);
468 fjy0 = _mm256_add_pd(fjy0,ty);
469 fjz0 = _mm256_add_pd(fjz0,tz);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 /* COULOMB ELECTROSTATICS */
476 velec = _mm256_mul_pd(qq21,rinv21);
477 felec = _mm256_mul_pd(velec,rinvsq21);
479 /* Update potential sum for this i atom from the interaction with this j atom. */
480 velecsum = _mm256_add_pd(velecsum,velec);
484 /* Calculate temporary vectorial force */
485 tx = _mm256_mul_pd(fscal,dx21);
486 ty = _mm256_mul_pd(fscal,dy21);
487 tz = _mm256_mul_pd(fscal,dz21);
489 /* Update vectorial force */
490 fix2 = _mm256_add_pd(fix2,tx);
491 fiy2 = _mm256_add_pd(fiy2,ty);
492 fiz2 = _mm256_add_pd(fiz2,tz);
494 fjx1 = _mm256_add_pd(fjx1,tx);
495 fjy1 = _mm256_add_pd(fjy1,ty);
496 fjz1 = _mm256_add_pd(fjz1,tz);
498 /**************************
499 * CALCULATE INTERACTIONS *
500 **************************/
502 /* COULOMB ELECTROSTATICS */
503 velec = _mm256_mul_pd(qq22,rinv22);
504 felec = _mm256_mul_pd(velec,rinvsq22);
506 /* Update potential sum for this i atom from the interaction with this j atom. */
507 velecsum = _mm256_add_pd(velecsum,velec);
511 /* Calculate temporary vectorial force */
512 tx = _mm256_mul_pd(fscal,dx22);
513 ty = _mm256_mul_pd(fscal,dy22);
514 tz = _mm256_mul_pd(fscal,dz22);
516 /* Update vectorial force */
517 fix2 = _mm256_add_pd(fix2,tx);
518 fiy2 = _mm256_add_pd(fiy2,ty);
519 fiz2 = _mm256_add_pd(fiz2,tz);
521 fjx2 = _mm256_add_pd(fjx2,tx);
522 fjy2 = _mm256_add_pd(fjy2,ty);
523 fjz2 = _mm256_add_pd(fjz2,tz);
525 fjptrA = f+j_coord_offsetA;
526 fjptrB = f+j_coord_offsetB;
527 fjptrC = f+j_coord_offsetC;
528 fjptrD = f+j_coord_offsetD;
530 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
531 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
533 /* Inner loop uses 243 flops */
539 /* Get j neighbor index, and coordinate index */
540 jnrlistA = jjnr[jidx];
541 jnrlistB = jjnr[jidx+1];
542 jnrlistC = jjnr[jidx+2];
543 jnrlistD = jjnr[jidx+3];
544 /* Sign of each element will be negative for non-real atoms.
545 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
546 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
548 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
550 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
551 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
552 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
554 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
555 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
556 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
557 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
558 j_coord_offsetA = DIM*jnrA;
559 j_coord_offsetB = DIM*jnrB;
560 j_coord_offsetC = DIM*jnrC;
561 j_coord_offsetD = DIM*jnrD;
563 /* load j atom coordinates */
564 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
565 x+j_coord_offsetC,x+j_coord_offsetD,
566 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
568 /* Calculate displacement vector */
569 dx00 = _mm256_sub_pd(ix0,jx0);
570 dy00 = _mm256_sub_pd(iy0,jy0);
571 dz00 = _mm256_sub_pd(iz0,jz0);
572 dx01 = _mm256_sub_pd(ix0,jx1);
573 dy01 = _mm256_sub_pd(iy0,jy1);
574 dz01 = _mm256_sub_pd(iz0,jz1);
575 dx02 = _mm256_sub_pd(ix0,jx2);
576 dy02 = _mm256_sub_pd(iy0,jy2);
577 dz02 = _mm256_sub_pd(iz0,jz2);
578 dx10 = _mm256_sub_pd(ix1,jx0);
579 dy10 = _mm256_sub_pd(iy1,jy0);
580 dz10 = _mm256_sub_pd(iz1,jz0);
581 dx11 = _mm256_sub_pd(ix1,jx1);
582 dy11 = _mm256_sub_pd(iy1,jy1);
583 dz11 = _mm256_sub_pd(iz1,jz1);
584 dx12 = _mm256_sub_pd(ix1,jx2);
585 dy12 = _mm256_sub_pd(iy1,jy2);
586 dz12 = _mm256_sub_pd(iz1,jz2);
587 dx20 = _mm256_sub_pd(ix2,jx0);
588 dy20 = _mm256_sub_pd(iy2,jy0);
589 dz20 = _mm256_sub_pd(iz2,jz0);
590 dx21 = _mm256_sub_pd(ix2,jx1);
591 dy21 = _mm256_sub_pd(iy2,jy1);
592 dz21 = _mm256_sub_pd(iz2,jz1);
593 dx22 = _mm256_sub_pd(ix2,jx2);
594 dy22 = _mm256_sub_pd(iy2,jy2);
595 dz22 = _mm256_sub_pd(iz2,jz2);
597 /* Calculate squared distance and things based on it */
598 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
599 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
600 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
601 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
602 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
603 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
604 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
605 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
606 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
608 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
609 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
610 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
611 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
612 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
613 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
614 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
615 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
616 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
618 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
619 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
620 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
621 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
622 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
623 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
624 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
625 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
626 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
628 fjx0 = _mm256_setzero_pd();
629 fjy0 = _mm256_setzero_pd();
630 fjz0 = _mm256_setzero_pd();
631 fjx1 = _mm256_setzero_pd();
632 fjy1 = _mm256_setzero_pd();
633 fjz1 = _mm256_setzero_pd();
634 fjx2 = _mm256_setzero_pd();
635 fjy2 = _mm256_setzero_pd();
636 fjz2 = _mm256_setzero_pd();
638 /**************************
639 * CALCULATE INTERACTIONS *
640 **************************/
642 /* COULOMB ELECTROSTATICS */
643 velec = _mm256_mul_pd(qq00,rinv00);
644 felec = _mm256_mul_pd(velec,rinvsq00);
646 /* Update potential sum for this i atom from the interaction with this j atom. */
647 velec = _mm256_andnot_pd(dummy_mask,velec);
648 velecsum = _mm256_add_pd(velecsum,velec);
652 fscal = _mm256_andnot_pd(dummy_mask,fscal);
654 /* Calculate temporary vectorial force */
655 tx = _mm256_mul_pd(fscal,dx00);
656 ty = _mm256_mul_pd(fscal,dy00);
657 tz = _mm256_mul_pd(fscal,dz00);
659 /* Update vectorial force */
660 fix0 = _mm256_add_pd(fix0,tx);
661 fiy0 = _mm256_add_pd(fiy0,ty);
662 fiz0 = _mm256_add_pd(fiz0,tz);
664 fjx0 = _mm256_add_pd(fjx0,tx);
665 fjy0 = _mm256_add_pd(fjy0,ty);
666 fjz0 = _mm256_add_pd(fjz0,tz);
668 /**************************
669 * CALCULATE INTERACTIONS *
670 **************************/
672 /* COULOMB ELECTROSTATICS */
673 velec = _mm256_mul_pd(qq01,rinv01);
674 felec = _mm256_mul_pd(velec,rinvsq01);
676 /* Update potential sum for this i atom from the interaction with this j atom. */
677 velec = _mm256_andnot_pd(dummy_mask,velec);
678 velecsum = _mm256_add_pd(velecsum,velec);
682 fscal = _mm256_andnot_pd(dummy_mask,fscal);
684 /* Calculate temporary vectorial force */
685 tx = _mm256_mul_pd(fscal,dx01);
686 ty = _mm256_mul_pd(fscal,dy01);
687 tz = _mm256_mul_pd(fscal,dz01);
689 /* Update vectorial force */
690 fix0 = _mm256_add_pd(fix0,tx);
691 fiy0 = _mm256_add_pd(fiy0,ty);
692 fiz0 = _mm256_add_pd(fiz0,tz);
694 fjx1 = _mm256_add_pd(fjx1,tx);
695 fjy1 = _mm256_add_pd(fjy1,ty);
696 fjz1 = _mm256_add_pd(fjz1,tz);
698 /**************************
699 * CALCULATE INTERACTIONS *
700 **************************/
702 /* COULOMB ELECTROSTATICS */
703 velec = _mm256_mul_pd(qq02,rinv02);
704 felec = _mm256_mul_pd(velec,rinvsq02);
706 /* Update potential sum for this i atom from the interaction with this j atom. */
707 velec = _mm256_andnot_pd(dummy_mask,velec);
708 velecsum = _mm256_add_pd(velecsum,velec);
712 fscal = _mm256_andnot_pd(dummy_mask,fscal);
714 /* Calculate temporary vectorial force */
715 tx = _mm256_mul_pd(fscal,dx02);
716 ty = _mm256_mul_pd(fscal,dy02);
717 tz = _mm256_mul_pd(fscal,dz02);
719 /* Update vectorial force */
720 fix0 = _mm256_add_pd(fix0,tx);
721 fiy0 = _mm256_add_pd(fiy0,ty);
722 fiz0 = _mm256_add_pd(fiz0,tz);
724 fjx2 = _mm256_add_pd(fjx2,tx);
725 fjy2 = _mm256_add_pd(fjy2,ty);
726 fjz2 = _mm256_add_pd(fjz2,tz);
728 /**************************
729 * CALCULATE INTERACTIONS *
730 **************************/
732 /* COULOMB ELECTROSTATICS */
733 velec = _mm256_mul_pd(qq10,rinv10);
734 felec = _mm256_mul_pd(velec,rinvsq10);
736 /* Update potential sum for this i atom from the interaction with this j atom. */
737 velec = _mm256_andnot_pd(dummy_mask,velec);
738 velecsum = _mm256_add_pd(velecsum,velec);
742 fscal = _mm256_andnot_pd(dummy_mask,fscal);
744 /* Calculate temporary vectorial force */
745 tx = _mm256_mul_pd(fscal,dx10);
746 ty = _mm256_mul_pd(fscal,dy10);
747 tz = _mm256_mul_pd(fscal,dz10);
749 /* Update vectorial force */
750 fix1 = _mm256_add_pd(fix1,tx);
751 fiy1 = _mm256_add_pd(fiy1,ty);
752 fiz1 = _mm256_add_pd(fiz1,tz);
754 fjx0 = _mm256_add_pd(fjx0,tx);
755 fjy0 = _mm256_add_pd(fjy0,ty);
756 fjz0 = _mm256_add_pd(fjz0,tz);
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
762 /* COULOMB ELECTROSTATICS */
763 velec = _mm256_mul_pd(qq11,rinv11);
764 felec = _mm256_mul_pd(velec,rinvsq11);
766 /* Update potential sum for this i atom from the interaction with this j atom. */
767 velec = _mm256_andnot_pd(dummy_mask,velec);
768 velecsum = _mm256_add_pd(velecsum,velec);
772 fscal = _mm256_andnot_pd(dummy_mask,fscal);
774 /* Calculate temporary vectorial force */
775 tx = _mm256_mul_pd(fscal,dx11);
776 ty = _mm256_mul_pd(fscal,dy11);
777 tz = _mm256_mul_pd(fscal,dz11);
779 /* Update vectorial force */
780 fix1 = _mm256_add_pd(fix1,tx);
781 fiy1 = _mm256_add_pd(fiy1,ty);
782 fiz1 = _mm256_add_pd(fiz1,tz);
784 fjx1 = _mm256_add_pd(fjx1,tx);
785 fjy1 = _mm256_add_pd(fjy1,ty);
786 fjz1 = _mm256_add_pd(fjz1,tz);
788 /**************************
789 * CALCULATE INTERACTIONS *
790 **************************/
792 /* COULOMB ELECTROSTATICS */
793 velec = _mm256_mul_pd(qq12,rinv12);
794 felec = _mm256_mul_pd(velec,rinvsq12);
796 /* Update potential sum for this i atom from the interaction with this j atom. */
797 velec = _mm256_andnot_pd(dummy_mask,velec);
798 velecsum = _mm256_add_pd(velecsum,velec);
802 fscal = _mm256_andnot_pd(dummy_mask,fscal);
804 /* Calculate temporary vectorial force */
805 tx = _mm256_mul_pd(fscal,dx12);
806 ty = _mm256_mul_pd(fscal,dy12);
807 tz = _mm256_mul_pd(fscal,dz12);
809 /* Update vectorial force */
810 fix1 = _mm256_add_pd(fix1,tx);
811 fiy1 = _mm256_add_pd(fiy1,ty);
812 fiz1 = _mm256_add_pd(fiz1,tz);
814 fjx2 = _mm256_add_pd(fjx2,tx);
815 fjy2 = _mm256_add_pd(fjy2,ty);
816 fjz2 = _mm256_add_pd(fjz2,tz);
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 /* COULOMB ELECTROSTATICS */
823 velec = _mm256_mul_pd(qq20,rinv20);
824 felec = _mm256_mul_pd(velec,rinvsq20);
826 /* Update potential sum for this i atom from the interaction with this j atom. */
827 velec = _mm256_andnot_pd(dummy_mask,velec);
828 velecsum = _mm256_add_pd(velecsum,velec);
832 fscal = _mm256_andnot_pd(dummy_mask,fscal);
834 /* Calculate temporary vectorial force */
835 tx = _mm256_mul_pd(fscal,dx20);
836 ty = _mm256_mul_pd(fscal,dy20);
837 tz = _mm256_mul_pd(fscal,dz20);
839 /* Update vectorial force */
840 fix2 = _mm256_add_pd(fix2,tx);
841 fiy2 = _mm256_add_pd(fiy2,ty);
842 fiz2 = _mm256_add_pd(fiz2,tz);
844 fjx0 = _mm256_add_pd(fjx0,tx);
845 fjy0 = _mm256_add_pd(fjy0,ty);
846 fjz0 = _mm256_add_pd(fjz0,tz);
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
852 /* COULOMB ELECTROSTATICS */
853 velec = _mm256_mul_pd(qq21,rinv21);
854 felec = _mm256_mul_pd(velec,rinvsq21);
856 /* Update potential sum for this i atom from the interaction with this j atom. */
857 velec = _mm256_andnot_pd(dummy_mask,velec);
858 velecsum = _mm256_add_pd(velecsum,velec);
862 fscal = _mm256_andnot_pd(dummy_mask,fscal);
864 /* Calculate temporary vectorial force */
865 tx = _mm256_mul_pd(fscal,dx21);
866 ty = _mm256_mul_pd(fscal,dy21);
867 tz = _mm256_mul_pd(fscal,dz21);
869 /* Update vectorial force */
870 fix2 = _mm256_add_pd(fix2,tx);
871 fiy2 = _mm256_add_pd(fiy2,ty);
872 fiz2 = _mm256_add_pd(fiz2,tz);
874 fjx1 = _mm256_add_pd(fjx1,tx);
875 fjy1 = _mm256_add_pd(fjy1,ty);
876 fjz1 = _mm256_add_pd(fjz1,tz);
878 /**************************
879 * CALCULATE INTERACTIONS *
880 **************************/
882 /* COULOMB ELECTROSTATICS */
883 velec = _mm256_mul_pd(qq22,rinv22);
884 felec = _mm256_mul_pd(velec,rinvsq22);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm256_andnot_pd(dummy_mask,velec);
888 velecsum = _mm256_add_pd(velecsum,velec);
892 fscal = _mm256_andnot_pd(dummy_mask,fscal);
894 /* Calculate temporary vectorial force */
895 tx = _mm256_mul_pd(fscal,dx22);
896 ty = _mm256_mul_pd(fscal,dy22);
897 tz = _mm256_mul_pd(fscal,dz22);
899 /* Update vectorial force */
900 fix2 = _mm256_add_pd(fix2,tx);
901 fiy2 = _mm256_add_pd(fiy2,ty);
902 fiz2 = _mm256_add_pd(fiz2,tz);
904 fjx2 = _mm256_add_pd(fjx2,tx);
905 fjy2 = _mm256_add_pd(fjy2,ty);
906 fjz2 = _mm256_add_pd(fjz2,tz);
908 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
909 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
910 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
911 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
913 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
914 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
916 /* Inner loop uses 243 flops */
919 /* End of innermost loop */
921 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
922 f+i_coord_offset,fshift+i_shift_offset);
925 /* Update potential energies */
926 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
928 /* Increment number of inner iterations */
929 inneriter += j_index_end - j_index_start;
931 /* Outer loop uses 19 flops */
934 /* Increment number of outer iterations */
937 /* Update outer/inner flops */
939 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*243);
942 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_256_double
943 * Electrostatics interaction: Coulomb
944 * VdW interaction: None
945 * Geometry: Water3-Water3
946 * Calculate force/pot: Force
949 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_256_double
950 (t_nblist * gmx_restrict nlist,
951 rvec * gmx_restrict xx,
952 rvec * gmx_restrict ff,
953 t_forcerec * gmx_restrict fr,
954 t_mdatoms * gmx_restrict mdatoms,
955 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
956 t_nrnb * gmx_restrict nrnb)
958 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
959 * just 0 for non-waters.
960 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
961 * jnr indices corresponding to data put in the four positions in the SIMD register.
963 int i_shift_offset,i_coord_offset,outeriter,inneriter;
964 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
965 int jnrA,jnrB,jnrC,jnrD;
966 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
967 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
968 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
969 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
971 real *shiftvec,*fshift,*x,*f;
972 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
974 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
975 real * vdwioffsetptr0;
976 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
977 real * vdwioffsetptr1;
978 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
979 real * vdwioffsetptr2;
980 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
981 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
982 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
983 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
984 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
985 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
986 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
987 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
988 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
989 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
990 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
991 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
992 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
993 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
994 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
995 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
996 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
998 __m256d dummy_mask,cutoff_mask;
999 __m128 tmpmask0,tmpmask1;
1000 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1001 __m256d one = _mm256_set1_pd(1.0);
1002 __m256d two = _mm256_set1_pd(2.0);
1008 jindex = nlist->jindex;
1010 shiftidx = nlist->shift;
1012 shiftvec = fr->shift_vec[0];
1013 fshift = fr->fshift[0];
1014 facel = _mm256_set1_pd(fr->epsfac);
1015 charge = mdatoms->chargeA;
1017 /* Setup water-specific parameters */
1018 inr = nlist->iinr[0];
1019 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1020 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1021 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1023 jq0 = _mm256_set1_pd(charge[inr+0]);
1024 jq1 = _mm256_set1_pd(charge[inr+1]);
1025 jq2 = _mm256_set1_pd(charge[inr+2]);
1026 qq00 = _mm256_mul_pd(iq0,jq0);
1027 qq01 = _mm256_mul_pd(iq0,jq1);
1028 qq02 = _mm256_mul_pd(iq0,jq2);
1029 qq10 = _mm256_mul_pd(iq1,jq0);
1030 qq11 = _mm256_mul_pd(iq1,jq1);
1031 qq12 = _mm256_mul_pd(iq1,jq2);
1032 qq20 = _mm256_mul_pd(iq2,jq0);
1033 qq21 = _mm256_mul_pd(iq2,jq1);
1034 qq22 = _mm256_mul_pd(iq2,jq2);
1036 /* Avoid stupid compiler warnings */
1037 jnrA = jnrB = jnrC = jnrD = 0;
1038 j_coord_offsetA = 0;
1039 j_coord_offsetB = 0;
1040 j_coord_offsetC = 0;
1041 j_coord_offsetD = 0;
1046 for(iidx=0;iidx<4*DIM;iidx++)
1048 scratch[iidx] = 0.0;
1051 /* Start outer loop over neighborlists */
1052 for(iidx=0; iidx<nri; iidx++)
1054 /* Load shift vector for this list */
1055 i_shift_offset = DIM*shiftidx[iidx];
1057 /* Load limits for loop over neighbors */
1058 j_index_start = jindex[iidx];
1059 j_index_end = jindex[iidx+1];
1061 /* Get outer coordinate index */
1063 i_coord_offset = DIM*inr;
1065 /* Load i particle coords and add shift vector */
1066 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1067 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1069 fix0 = _mm256_setzero_pd();
1070 fiy0 = _mm256_setzero_pd();
1071 fiz0 = _mm256_setzero_pd();
1072 fix1 = _mm256_setzero_pd();
1073 fiy1 = _mm256_setzero_pd();
1074 fiz1 = _mm256_setzero_pd();
1075 fix2 = _mm256_setzero_pd();
1076 fiy2 = _mm256_setzero_pd();
1077 fiz2 = _mm256_setzero_pd();
1079 /* Start inner kernel loop */
1080 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1083 /* Get j neighbor index, and coordinate index */
1085 jnrB = jjnr[jidx+1];
1086 jnrC = jjnr[jidx+2];
1087 jnrD = jjnr[jidx+3];
1088 j_coord_offsetA = DIM*jnrA;
1089 j_coord_offsetB = DIM*jnrB;
1090 j_coord_offsetC = DIM*jnrC;
1091 j_coord_offsetD = DIM*jnrD;
1093 /* load j atom coordinates */
1094 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1095 x+j_coord_offsetC,x+j_coord_offsetD,
1096 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1098 /* Calculate displacement vector */
1099 dx00 = _mm256_sub_pd(ix0,jx0);
1100 dy00 = _mm256_sub_pd(iy0,jy0);
1101 dz00 = _mm256_sub_pd(iz0,jz0);
1102 dx01 = _mm256_sub_pd(ix0,jx1);
1103 dy01 = _mm256_sub_pd(iy0,jy1);
1104 dz01 = _mm256_sub_pd(iz0,jz1);
1105 dx02 = _mm256_sub_pd(ix0,jx2);
1106 dy02 = _mm256_sub_pd(iy0,jy2);
1107 dz02 = _mm256_sub_pd(iz0,jz2);
1108 dx10 = _mm256_sub_pd(ix1,jx0);
1109 dy10 = _mm256_sub_pd(iy1,jy0);
1110 dz10 = _mm256_sub_pd(iz1,jz0);
1111 dx11 = _mm256_sub_pd(ix1,jx1);
1112 dy11 = _mm256_sub_pd(iy1,jy1);
1113 dz11 = _mm256_sub_pd(iz1,jz1);
1114 dx12 = _mm256_sub_pd(ix1,jx2);
1115 dy12 = _mm256_sub_pd(iy1,jy2);
1116 dz12 = _mm256_sub_pd(iz1,jz2);
1117 dx20 = _mm256_sub_pd(ix2,jx0);
1118 dy20 = _mm256_sub_pd(iy2,jy0);
1119 dz20 = _mm256_sub_pd(iz2,jz0);
1120 dx21 = _mm256_sub_pd(ix2,jx1);
1121 dy21 = _mm256_sub_pd(iy2,jy1);
1122 dz21 = _mm256_sub_pd(iz2,jz1);
1123 dx22 = _mm256_sub_pd(ix2,jx2);
1124 dy22 = _mm256_sub_pd(iy2,jy2);
1125 dz22 = _mm256_sub_pd(iz2,jz2);
1127 /* Calculate squared distance and things based on it */
1128 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1129 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1130 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1131 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1132 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1133 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1134 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1135 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1136 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1138 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1139 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1140 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1141 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1142 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1143 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1144 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1145 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1146 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1148 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1149 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1150 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1151 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1152 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1153 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1154 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1155 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1156 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1158 fjx0 = _mm256_setzero_pd();
1159 fjy0 = _mm256_setzero_pd();
1160 fjz0 = _mm256_setzero_pd();
1161 fjx1 = _mm256_setzero_pd();
1162 fjy1 = _mm256_setzero_pd();
1163 fjz1 = _mm256_setzero_pd();
1164 fjx2 = _mm256_setzero_pd();
1165 fjy2 = _mm256_setzero_pd();
1166 fjz2 = _mm256_setzero_pd();
1168 /**************************
1169 * CALCULATE INTERACTIONS *
1170 **************************/
1172 /* COULOMB ELECTROSTATICS */
1173 velec = _mm256_mul_pd(qq00,rinv00);
1174 felec = _mm256_mul_pd(velec,rinvsq00);
1178 /* Calculate temporary vectorial force */
1179 tx = _mm256_mul_pd(fscal,dx00);
1180 ty = _mm256_mul_pd(fscal,dy00);
1181 tz = _mm256_mul_pd(fscal,dz00);
1183 /* Update vectorial force */
1184 fix0 = _mm256_add_pd(fix0,tx);
1185 fiy0 = _mm256_add_pd(fiy0,ty);
1186 fiz0 = _mm256_add_pd(fiz0,tz);
1188 fjx0 = _mm256_add_pd(fjx0,tx);
1189 fjy0 = _mm256_add_pd(fjy0,ty);
1190 fjz0 = _mm256_add_pd(fjz0,tz);
1192 /**************************
1193 * CALCULATE INTERACTIONS *
1194 **************************/
1196 /* COULOMB ELECTROSTATICS */
1197 velec = _mm256_mul_pd(qq01,rinv01);
1198 felec = _mm256_mul_pd(velec,rinvsq01);
1202 /* Calculate temporary vectorial force */
1203 tx = _mm256_mul_pd(fscal,dx01);
1204 ty = _mm256_mul_pd(fscal,dy01);
1205 tz = _mm256_mul_pd(fscal,dz01);
1207 /* Update vectorial force */
1208 fix0 = _mm256_add_pd(fix0,tx);
1209 fiy0 = _mm256_add_pd(fiy0,ty);
1210 fiz0 = _mm256_add_pd(fiz0,tz);
1212 fjx1 = _mm256_add_pd(fjx1,tx);
1213 fjy1 = _mm256_add_pd(fjy1,ty);
1214 fjz1 = _mm256_add_pd(fjz1,tz);
1216 /**************************
1217 * CALCULATE INTERACTIONS *
1218 **************************/
1220 /* COULOMB ELECTROSTATICS */
1221 velec = _mm256_mul_pd(qq02,rinv02);
1222 felec = _mm256_mul_pd(velec,rinvsq02);
1226 /* Calculate temporary vectorial force */
1227 tx = _mm256_mul_pd(fscal,dx02);
1228 ty = _mm256_mul_pd(fscal,dy02);
1229 tz = _mm256_mul_pd(fscal,dz02);
1231 /* Update vectorial force */
1232 fix0 = _mm256_add_pd(fix0,tx);
1233 fiy0 = _mm256_add_pd(fiy0,ty);
1234 fiz0 = _mm256_add_pd(fiz0,tz);
1236 fjx2 = _mm256_add_pd(fjx2,tx);
1237 fjy2 = _mm256_add_pd(fjy2,ty);
1238 fjz2 = _mm256_add_pd(fjz2,tz);
1240 /**************************
1241 * CALCULATE INTERACTIONS *
1242 **************************/
1244 /* COULOMB ELECTROSTATICS */
1245 velec = _mm256_mul_pd(qq10,rinv10);
1246 felec = _mm256_mul_pd(velec,rinvsq10);
1250 /* Calculate temporary vectorial force */
1251 tx = _mm256_mul_pd(fscal,dx10);
1252 ty = _mm256_mul_pd(fscal,dy10);
1253 tz = _mm256_mul_pd(fscal,dz10);
1255 /* Update vectorial force */
1256 fix1 = _mm256_add_pd(fix1,tx);
1257 fiy1 = _mm256_add_pd(fiy1,ty);
1258 fiz1 = _mm256_add_pd(fiz1,tz);
1260 fjx0 = _mm256_add_pd(fjx0,tx);
1261 fjy0 = _mm256_add_pd(fjy0,ty);
1262 fjz0 = _mm256_add_pd(fjz0,tz);
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 /* COULOMB ELECTROSTATICS */
1269 velec = _mm256_mul_pd(qq11,rinv11);
1270 felec = _mm256_mul_pd(velec,rinvsq11);
1274 /* Calculate temporary vectorial force */
1275 tx = _mm256_mul_pd(fscal,dx11);
1276 ty = _mm256_mul_pd(fscal,dy11);
1277 tz = _mm256_mul_pd(fscal,dz11);
1279 /* Update vectorial force */
1280 fix1 = _mm256_add_pd(fix1,tx);
1281 fiy1 = _mm256_add_pd(fiy1,ty);
1282 fiz1 = _mm256_add_pd(fiz1,tz);
1284 fjx1 = _mm256_add_pd(fjx1,tx);
1285 fjy1 = _mm256_add_pd(fjy1,ty);
1286 fjz1 = _mm256_add_pd(fjz1,tz);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 /* COULOMB ELECTROSTATICS */
1293 velec = _mm256_mul_pd(qq12,rinv12);
1294 felec = _mm256_mul_pd(velec,rinvsq12);
1298 /* Calculate temporary vectorial force */
1299 tx = _mm256_mul_pd(fscal,dx12);
1300 ty = _mm256_mul_pd(fscal,dy12);
1301 tz = _mm256_mul_pd(fscal,dz12);
1303 /* Update vectorial force */
1304 fix1 = _mm256_add_pd(fix1,tx);
1305 fiy1 = _mm256_add_pd(fiy1,ty);
1306 fiz1 = _mm256_add_pd(fiz1,tz);
1308 fjx2 = _mm256_add_pd(fjx2,tx);
1309 fjy2 = _mm256_add_pd(fjy2,ty);
1310 fjz2 = _mm256_add_pd(fjz2,tz);
1312 /**************************
1313 * CALCULATE INTERACTIONS *
1314 **************************/
1316 /* COULOMB ELECTROSTATICS */
1317 velec = _mm256_mul_pd(qq20,rinv20);
1318 felec = _mm256_mul_pd(velec,rinvsq20);
1322 /* Calculate temporary vectorial force */
1323 tx = _mm256_mul_pd(fscal,dx20);
1324 ty = _mm256_mul_pd(fscal,dy20);
1325 tz = _mm256_mul_pd(fscal,dz20);
1327 /* Update vectorial force */
1328 fix2 = _mm256_add_pd(fix2,tx);
1329 fiy2 = _mm256_add_pd(fiy2,ty);
1330 fiz2 = _mm256_add_pd(fiz2,tz);
1332 fjx0 = _mm256_add_pd(fjx0,tx);
1333 fjy0 = _mm256_add_pd(fjy0,ty);
1334 fjz0 = _mm256_add_pd(fjz0,tz);
1336 /**************************
1337 * CALCULATE INTERACTIONS *
1338 **************************/
1340 /* COULOMB ELECTROSTATICS */
1341 velec = _mm256_mul_pd(qq21,rinv21);
1342 felec = _mm256_mul_pd(velec,rinvsq21);
1346 /* Calculate temporary vectorial force */
1347 tx = _mm256_mul_pd(fscal,dx21);
1348 ty = _mm256_mul_pd(fscal,dy21);
1349 tz = _mm256_mul_pd(fscal,dz21);
1351 /* Update vectorial force */
1352 fix2 = _mm256_add_pd(fix2,tx);
1353 fiy2 = _mm256_add_pd(fiy2,ty);
1354 fiz2 = _mm256_add_pd(fiz2,tz);
1356 fjx1 = _mm256_add_pd(fjx1,tx);
1357 fjy1 = _mm256_add_pd(fjy1,ty);
1358 fjz1 = _mm256_add_pd(fjz1,tz);
1360 /**************************
1361 * CALCULATE INTERACTIONS *
1362 **************************/
1364 /* COULOMB ELECTROSTATICS */
1365 velec = _mm256_mul_pd(qq22,rinv22);
1366 felec = _mm256_mul_pd(velec,rinvsq22);
1370 /* Calculate temporary vectorial force */
1371 tx = _mm256_mul_pd(fscal,dx22);
1372 ty = _mm256_mul_pd(fscal,dy22);
1373 tz = _mm256_mul_pd(fscal,dz22);
1375 /* Update vectorial force */
1376 fix2 = _mm256_add_pd(fix2,tx);
1377 fiy2 = _mm256_add_pd(fiy2,ty);
1378 fiz2 = _mm256_add_pd(fiz2,tz);
1380 fjx2 = _mm256_add_pd(fjx2,tx);
1381 fjy2 = _mm256_add_pd(fjy2,ty);
1382 fjz2 = _mm256_add_pd(fjz2,tz);
1384 fjptrA = f+j_coord_offsetA;
1385 fjptrB = f+j_coord_offsetB;
1386 fjptrC = f+j_coord_offsetC;
1387 fjptrD = f+j_coord_offsetD;
1389 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1390 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1392 /* Inner loop uses 234 flops */
1395 if(jidx<j_index_end)
1398 /* Get j neighbor index, and coordinate index */
1399 jnrlistA = jjnr[jidx];
1400 jnrlistB = jjnr[jidx+1];
1401 jnrlistC = jjnr[jidx+2];
1402 jnrlistD = jjnr[jidx+3];
1403 /* Sign of each element will be negative for non-real atoms.
1404 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1405 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1407 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1409 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1410 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1411 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1413 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1414 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1415 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1416 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1417 j_coord_offsetA = DIM*jnrA;
1418 j_coord_offsetB = DIM*jnrB;
1419 j_coord_offsetC = DIM*jnrC;
1420 j_coord_offsetD = DIM*jnrD;
1422 /* load j atom coordinates */
1423 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1424 x+j_coord_offsetC,x+j_coord_offsetD,
1425 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1427 /* Calculate displacement vector */
1428 dx00 = _mm256_sub_pd(ix0,jx0);
1429 dy00 = _mm256_sub_pd(iy0,jy0);
1430 dz00 = _mm256_sub_pd(iz0,jz0);
1431 dx01 = _mm256_sub_pd(ix0,jx1);
1432 dy01 = _mm256_sub_pd(iy0,jy1);
1433 dz01 = _mm256_sub_pd(iz0,jz1);
1434 dx02 = _mm256_sub_pd(ix0,jx2);
1435 dy02 = _mm256_sub_pd(iy0,jy2);
1436 dz02 = _mm256_sub_pd(iz0,jz2);
1437 dx10 = _mm256_sub_pd(ix1,jx0);
1438 dy10 = _mm256_sub_pd(iy1,jy0);
1439 dz10 = _mm256_sub_pd(iz1,jz0);
1440 dx11 = _mm256_sub_pd(ix1,jx1);
1441 dy11 = _mm256_sub_pd(iy1,jy1);
1442 dz11 = _mm256_sub_pd(iz1,jz1);
1443 dx12 = _mm256_sub_pd(ix1,jx2);
1444 dy12 = _mm256_sub_pd(iy1,jy2);
1445 dz12 = _mm256_sub_pd(iz1,jz2);
1446 dx20 = _mm256_sub_pd(ix2,jx0);
1447 dy20 = _mm256_sub_pd(iy2,jy0);
1448 dz20 = _mm256_sub_pd(iz2,jz0);
1449 dx21 = _mm256_sub_pd(ix2,jx1);
1450 dy21 = _mm256_sub_pd(iy2,jy1);
1451 dz21 = _mm256_sub_pd(iz2,jz1);
1452 dx22 = _mm256_sub_pd(ix2,jx2);
1453 dy22 = _mm256_sub_pd(iy2,jy2);
1454 dz22 = _mm256_sub_pd(iz2,jz2);
1456 /* Calculate squared distance and things based on it */
1457 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1458 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1459 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1460 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1461 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1462 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1463 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1464 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1465 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1467 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1468 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1469 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1470 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1471 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1472 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1473 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1474 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1475 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1477 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1478 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1479 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1480 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1481 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1482 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1483 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1484 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1485 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1487 fjx0 = _mm256_setzero_pd();
1488 fjy0 = _mm256_setzero_pd();
1489 fjz0 = _mm256_setzero_pd();
1490 fjx1 = _mm256_setzero_pd();
1491 fjy1 = _mm256_setzero_pd();
1492 fjz1 = _mm256_setzero_pd();
1493 fjx2 = _mm256_setzero_pd();
1494 fjy2 = _mm256_setzero_pd();
1495 fjz2 = _mm256_setzero_pd();
1497 /**************************
1498 * CALCULATE INTERACTIONS *
1499 **************************/
1501 /* COULOMB ELECTROSTATICS */
1502 velec = _mm256_mul_pd(qq00,rinv00);
1503 felec = _mm256_mul_pd(velec,rinvsq00);
1507 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1509 /* Calculate temporary vectorial force */
1510 tx = _mm256_mul_pd(fscal,dx00);
1511 ty = _mm256_mul_pd(fscal,dy00);
1512 tz = _mm256_mul_pd(fscal,dz00);
1514 /* Update vectorial force */
1515 fix0 = _mm256_add_pd(fix0,tx);
1516 fiy0 = _mm256_add_pd(fiy0,ty);
1517 fiz0 = _mm256_add_pd(fiz0,tz);
1519 fjx0 = _mm256_add_pd(fjx0,tx);
1520 fjy0 = _mm256_add_pd(fjy0,ty);
1521 fjz0 = _mm256_add_pd(fjz0,tz);
1523 /**************************
1524 * CALCULATE INTERACTIONS *
1525 **************************/
1527 /* COULOMB ELECTROSTATICS */
1528 velec = _mm256_mul_pd(qq01,rinv01);
1529 felec = _mm256_mul_pd(velec,rinvsq01);
1533 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1535 /* Calculate temporary vectorial force */
1536 tx = _mm256_mul_pd(fscal,dx01);
1537 ty = _mm256_mul_pd(fscal,dy01);
1538 tz = _mm256_mul_pd(fscal,dz01);
1540 /* Update vectorial force */
1541 fix0 = _mm256_add_pd(fix0,tx);
1542 fiy0 = _mm256_add_pd(fiy0,ty);
1543 fiz0 = _mm256_add_pd(fiz0,tz);
1545 fjx1 = _mm256_add_pd(fjx1,tx);
1546 fjy1 = _mm256_add_pd(fjy1,ty);
1547 fjz1 = _mm256_add_pd(fjz1,tz);
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 /* COULOMB ELECTROSTATICS */
1554 velec = _mm256_mul_pd(qq02,rinv02);
1555 felec = _mm256_mul_pd(velec,rinvsq02);
1559 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1561 /* Calculate temporary vectorial force */
1562 tx = _mm256_mul_pd(fscal,dx02);
1563 ty = _mm256_mul_pd(fscal,dy02);
1564 tz = _mm256_mul_pd(fscal,dz02);
1566 /* Update vectorial force */
1567 fix0 = _mm256_add_pd(fix0,tx);
1568 fiy0 = _mm256_add_pd(fiy0,ty);
1569 fiz0 = _mm256_add_pd(fiz0,tz);
1571 fjx2 = _mm256_add_pd(fjx2,tx);
1572 fjy2 = _mm256_add_pd(fjy2,ty);
1573 fjz2 = _mm256_add_pd(fjz2,tz);
1575 /**************************
1576 * CALCULATE INTERACTIONS *
1577 **************************/
1579 /* COULOMB ELECTROSTATICS */
1580 velec = _mm256_mul_pd(qq10,rinv10);
1581 felec = _mm256_mul_pd(velec,rinvsq10);
1585 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1587 /* Calculate temporary vectorial force */
1588 tx = _mm256_mul_pd(fscal,dx10);
1589 ty = _mm256_mul_pd(fscal,dy10);
1590 tz = _mm256_mul_pd(fscal,dz10);
1592 /* Update vectorial force */
1593 fix1 = _mm256_add_pd(fix1,tx);
1594 fiy1 = _mm256_add_pd(fiy1,ty);
1595 fiz1 = _mm256_add_pd(fiz1,tz);
1597 fjx0 = _mm256_add_pd(fjx0,tx);
1598 fjy0 = _mm256_add_pd(fjy0,ty);
1599 fjz0 = _mm256_add_pd(fjz0,tz);
1601 /**************************
1602 * CALCULATE INTERACTIONS *
1603 **************************/
1605 /* COULOMB ELECTROSTATICS */
1606 velec = _mm256_mul_pd(qq11,rinv11);
1607 felec = _mm256_mul_pd(velec,rinvsq11);
1611 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1613 /* Calculate temporary vectorial force */
1614 tx = _mm256_mul_pd(fscal,dx11);
1615 ty = _mm256_mul_pd(fscal,dy11);
1616 tz = _mm256_mul_pd(fscal,dz11);
1618 /* Update vectorial force */
1619 fix1 = _mm256_add_pd(fix1,tx);
1620 fiy1 = _mm256_add_pd(fiy1,ty);
1621 fiz1 = _mm256_add_pd(fiz1,tz);
1623 fjx1 = _mm256_add_pd(fjx1,tx);
1624 fjy1 = _mm256_add_pd(fjy1,ty);
1625 fjz1 = _mm256_add_pd(fjz1,tz);
1627 /**************************
1628 * CALCULATE INTERACTIONS *
1629 **************************/
1631 /* COULOMB ELECTROSTATICS */
1632 velec = _mm256_mul_pd(qq12,rinv12);
1633 felec = _mm256_mul_pd(velec,rinvsq12);
1637 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1639 /* Calculate temporary vectorial force */
1640 tx = _mm256_mul_pd(fscal,dx12);
1641 ty = _mm256_mul_pd(fscal,dy12);
1642 tz = _mm256_mul_pd(fscal,dz12);
1644 /* Update vectorial force */
1645 fix1 = _mm256_add_pd(fix1,tx);
1646 fiy1 = _mm256_add_pd(fiy1,ty);
1647 fiz1 = _mm256_add_pd(fiz1,tz);
1649 fjx2 = _mm256_add_pd(fjx2,tx);
1650 fjy2 = _mm256_add_pd(fjy2,ty);
1651 fjz2 = _mm256_add_pd(fjz2,tz);
1653 /**************************
1654 * CALCULATE INTERACTIONS *
1655 **************************/
1657 /* COULOMB ELECTROSTATICS */
1658 velec = _mm256_mul_pd(qq20,rinv20);
1659 felec = _mm256_mul_pd(velec,rinvsq20);
1663 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1665 /* Calculate temporary vectorial force */
1666 tx = _mm256_mul_pd(fscal,dx20);
1667 ty = _mm256_mul_pd(fscal,dy20);
1668 tz = _mm256_mul_pd(fscal,dz20);
1670 /* Update vectorial force */
1671 fix2 = _mm256_add_pd(fix2,tx);
1672 fiy2 = _mm256_add_pd(fiy2,ty);
1673 fiz2 = _mm256_add_pd(fiz2,tz);
1675 fjx0 = _mm256_add_pd(fjx0,tx);
1676 fjy0 = _mm256_add_pd(fjy0,ty);
1677 fjz0 = _mm256_add_pd(fjz0,tz);
1679 /**************************
1680 * CALCULATE INTERACTIONS *
1681 **************************/
1683 /* COULOMB ELECTROSTATICS */
1684 velec = _mm256_mul_pd(qq21,rinv21);
1685 felec = _mm256_mul_pd(velec,rinvsq21);
1689 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1691 /* Calculate temporary vectorial force */
1692 tx = _mm256_mul_pd(fscal,dx21);
1693 ty = _mm256_mul_pd(fscal,dy21);
1694 tz = _mm256_mul_pd(fscal,dz21);
1696 /* Update vectorial force */
1697 fix2 = _mm256_add_pd(fix2,tx);
1698 fiy2 = _mm256_add_pd(fiy2,ty);
1699 fiz2 = _mm256_add_pd(fiz2,tz);
1701 fjx1 = _mm256_add_pd(fjx1,tx);
1702 fjy1 = _mm256_add_pd(fjy1,ty);
1703 fjz1 = _mm256_add_pd(fjz1,tz);
1705 /**************************
1706 * CALCULATE INTERACTIONS *
1707 **************************/
1709 /* COULOMB ELECTROSTATICS */
1710 velec = _mm256_mul_pd(qq22,rinv22);
1711 felec = _mm256_mul_pd(velec,rinvsq22);
1715 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1717 /* Calculate temporary vectorial force */
1718 tx = _mm256_mul_pd(fscal,dx22);
1719 ty = _mm256_mul_pd(fscal,dy22);
1720 tz = _mm256_mul_pd(fscal,dz22);
1722 /* Update vectorial force */
1723 fix2 = _mm256_add_pd(fix2,tx);
1724 fiy2 = _mm256_add_pd(fiy2,ty);
1725 fiz2 = _mm256_add_pd(fiz2,tz);
1727 fjx2 = _mm256_add_pd(fjx2,tx);
1728 fjy2 = _mm256_add_pd(fjy2,ty);
1729 fjz2 = _mm256_add_pd(fjz2,tz);
1731 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1732 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1733 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1734 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1736 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1737 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1739 /* Inner loop uses 234 flops */
1742 /* End of innermost loop */
1744 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1745 f+i_coord_offset,fshift+i_shift_offset);
1747 /* Increment number of inner iterations */
1748 inneriter += j_index_end - j_index_start;
1750 /* Outer loop uses 18 flops */
1753 /* Increment number of outer iterations */
1756 /* Update outer/inner flops */
1758 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*234);