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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_single.h"
50 #include "kernelutil_x86_avx_256_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_256_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: None
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_avx_256_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrE,jnrF,jnrG,jnrH;
78 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
79 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
80 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
81 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
82 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
84 real *shiftvec,*fshift,*x,*f;
85 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
87 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
88 real * vdwioffsetptr0;
89 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
90 real * vdwioffsetptr1;
91 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
92 real * vdwioffsetptr2;
93 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
97 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
98 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
99 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
100 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
101 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
102 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
103 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
104 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
105 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
106 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
107 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
108 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
109 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
111 __m256 dummy_mask,cutoff_mask;
112 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
113 __m256 one = _mm256_set1_ps(1.0);
114 __m256 two = _mm256_set1_ps(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm256_set1_ps(fr->epsfac);
127 charge = mdatoms->chargeA;
128 krf = _mm256_set1_ps(fr->ic->k_rf);
129 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
130 crf = _mm256_set1_ps(fr->ic->c_rf);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
135 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
136 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
138 jq0 = _mm256_set1_ps(charge[inr+0]);
139 jq1 = _mm256_set1_ps(charge[inr+1]);
140 jq2 = _mm256_set1_ps(charge[inr+2]);
141 qq00 = _mm256_mul_ps(iq0,jq0);
142 qq01 = _mm256_mul_ps(iq0,jq1);
143 qq02 = _mm256_mul_ps(iq0,jq2);
144 qq10 = _mm256_mul_ps(iq1,jq0);
145 qq11 = _mm256_mul_ps(iq1,jq1);
146 qq12 = _mm256_mul_ps(iq1,jq2);
147 qq20 = _mm256_mul_ps(iq2,jq0);
148 qq21 = _mm256_mul_ps(iq2,jq1);
149 qq22 = _mm256_mul_ps(iq2,jq2);
151 /* Avoid stupid compiler warnings */
152 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
165 for(iidx=0;iidx<4*DIM;iidx++)
170 /* Start outer loop over neighborlists */
171 for(iidx=0; iidx<nri; iidx++)
173 /* Load shift vector for this list */
174 i_shift_offset = DIM*shiftidx[iidx];
176 /* Load limits for loop over neighbors */
177 j_index_start = jindex[iidx];
178 j_index_end = jindex[iidx+1];
180 /* Get outer coordinate index */
182 i_coord_offset = DIM*inr;
184 /* Load i particle coords and add shift vector */
185 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
186 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
188 fix0 = _mm256_setzero_ps();
189 fiy0 = _mm256_setzero_ps();
190 fiz0 = _mm256_setzero_ps();
191 fix1 = _mm256_setzero_ps();
192 fiy1 = _mm256_setzero_ps();
193 fiz1 = _mm256_setzero_ps();
194 fix2 = _mm256_setzero_ps();
195 fiy2 = _mm256_setzero_ps();
196 fiz2 = _mm256_setzero_ps();
198 /* Reset potential sums */
199 velecsum = _mm256_setzero_ps();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
205 /* Get j neighbor index, and coordinate index */
214 j_coord_offsetA = DIM*jnrA;
215 j_coord_offsetB = DIM*jnrB;
216 j_coord_offsetC = DIM*jnrC;
217 j_coord_offsetD = DIM*jnrD;
218 j_coord_offsetE = DIM*jnrE;
219 j_coord_offsetF = DIM*jnrF;
220 j_coord_offsetG = DIM*jnrG;
221 j_coord_offsetH = DIM*jnrH;
223 /* load j atom coordinates */
224 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
225 x+j_coord_offsetC,x+j_coord_offsetD,
226 x+j_coord_offsetE,x+j_coord_offsetF,
227 x+j_coord_offsetG,x+j_coord_offsetH,
228 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
230 /* Calculate displacement vector */
231 dx00 = _mm256_sub_ps(ix0,jx0);
232 dy00 = _mm256_sub_ps(iy0,jy0);
233 dz00 = _mm256_sub_ps(iz0,jz0);
234 dx01 = _mm256_sub_ps(ix0,jx1);
235 dy01 = _mm256_sub_ps(iy0,jy1);
236 dz01 = _mm256_sub_ps(iz0,jz1);
237 dx02 = _mm256_sub_ps(ix0,jx2);
238 dy02 = _mm256_sub_ps(iy0,jy2);
239 dz02 = _mm256_sub_ps(iz0,jz2);
240 dx10 = _mm256_sub_ps(ix1,jx0);
241 dy10 = _mm256_sub_ps(iy1,jy0);
242 dz10 = _mm256_sub_ps(iz1,jz0);
243 dx11 = _mm256_sub_ps(ix1,jx1);
244 dy11 = _mm256_sub_ps(iy1,jy1);
245 dz11 = _mm256_sub_ps(iz1,jz1);
246 dx12 = _mm256_sub_ps(ix1,jx2);
247 dy12 = _mm256_sub_ps(iy1,jy2);
248 dz12 = _mm256_sub_ps(iz1,jz2);
249 dx20 = _mm256_sub_ps(ix2,jx0);
250 dy20 = _mm256_sub_ps(iy2,jy0);
251 dz20 = _mm256_sub_ps(iz2,jz0);
252 dx21 = _mm256_sub_ps(ix2,jx1);
253 dy21 = _mm256_sub_ps(iy2,jy1);
254 dz21 = _mm256_sub_ps(iz2,jz1);
255 dx22 = _mm256_sub_ps(ix2,jx2);
256 dy22 = _mm256_sub_ps(iy2,jy2);
257 dz22 = _mm256_sub_ps(iz2,jz2);
259 /* Calculate squared distance and things based on it */
260 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
261 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
262 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
263 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
264 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
265 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
266 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
267 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
268 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
270 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
271 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
272 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
273 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
274 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
275 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
276 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
277 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
278 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
280 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
281 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
282 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
283 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
284 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
285 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
286 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
287 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
288 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
290 fjx0 = _mm256_setzero_ps();
291 fjy0 = _mm256_setzero_ps();
292 fjz0 = _mm256_setzero_ps();
293 fjx1 = _mm256_setzero_ps();
294 fjy1 = _mm256_setzero_ps();
295 fjz1 = _mm256_setzero_ps();
296 fjx2 = _mm256_setzero_ps();
297 fjy2 = _mm256_setzero_ps();
298 fjz2 = _mm256_setzero_ps();
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 /* REACTION-FIELD ELECTROSTATICS */
305 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
306 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 velecsum = _mm256_add_ps(velecsum,velec);
313 /* Calculate temporary vectorial force */
314 tx = _mm256_mul_ps(fscal,dx00);
315 ty = _mm256_mul_ps(fscal,dy00);
316 tz = _mm256_mul_ps(fscal,dz00);
318 /* Update vectorial force */
319 fix0 = _mm256_add_ps(fix0,tx);
320 fiy0 = _mm256_add_ps(fiy0,ty);
321 fiz0 = _mm256_add_ps(fiz0,tz);
323 fjx0 = _mm256_add_ps(fjx0,tx);
324 fjy0 = _mm256_add_ps(fjy0,ty);
325 fjz0 = _mm256_add_ps(fjz0,tz);
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 /* REACTION-FIELD ELECTROSTATICS */
332 velec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
333 felec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velecsum = _mm256_add_ps(velecsum,velec);
340 /* Calculate temporary vectorial force */
341 tx = _mm256_mul_ps(fscal,dx01);
342 ty = _mm256_mul_ps(fscal,dy01);
343 tz = _mm256_mul_ps(fscal,dz01);
345 /* Update vectorial force */
346 fix0 = _mm256_add_ps(fix0,tx);
347 fiy0 = _mm256_add_ps(fiy0,ty);
348 fiz0 = _mm256_add_ps(fiz0,tz);
350 fjx1 = _mm256_add_ps(fjx1,tx);
351 fjy1 = _mm256_add_ps(fjy1,ty);
352 fjz1 = _mm256_add_ps(fjz1,tz);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 /* REACTION-FIELD ELECTROSTATICS */
359 velec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
360 felec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velecsum = _mm256_add_ps(velecsum,velec);
367 /* Calculate temporary vectorial force */
368 tx = _mm256_mul_ps(fscal,dx02);
369 ty = _mm256_mul_ps(fscal,dy02);
370 tz = _mm256_mul_ps(fscal,dz02);
372 /* Update vectorial force */
373 fix0 = _mm256_add_ps(fix0,tx);
374 fiy0 = _mm256_add_ps(fiy0,ty);
375 fiz0 = _mm256_add_ps(fiz0,tz);
377 fjx2 = _mm256_add_ps(fjx2,tx);
378 fjy2 = _mm256_add_ps(fjy2,ty);
379 fjz2 = _mm256_add_ps(fjz2,tz);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 /* REACTION-FIELD ELECTROSTATICS */
386 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
387 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm256_add_ps(velecsum,velec);
394 /* Calculate temporary vectorial force */
395 tx = _mm256_mul_ps(fscal,dx10);
396 ty = _mm256_mul_ps(fscal,dy10);
397 tz = _mm256_mul_ps(fscal,dz10);
399 /* Update vectorial force */
400 fix1 = _mm256_add_ps(fix1,tx);
401 fiy1 = _mm256_add_ps(fiy1,ty);
402 fiz1 = _mm256_add_ps(fiz1,tz);
404 fjx0 = _mm256_add_ps(fjx0,tx);
405 fjy0 = _mm256_add_ps(fjy0,ty);
406 fjz0 = _mm256_add_ps(fjz0,tz);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 /* REACTION-FIELD ELECTROSTATICS */
413 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
414 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velecsum = _mm256_add_ps(velecsum,velec);
421 /* Calculate temporary vectorial force */
422 tx = _mm256_mul_ps(fscal,dx11);
423 ty = _mm256_mul_ps(fscal,dy11);
424 tz = _mm256_mul_ps(fscal,dz11);
426 /* Update vectorial force */
427 fix1 = _mm256_add_ps(fix1,tx);
428 fiy1 = _mm256_add_ps(fiy1,ty);
429 fiz1 = _mm256_add_ps(fiz1,tz);
431 fjx1 = _mm256_add_ps(fjx1,tx);
432 fjy1 = _mm256_add_ps(fjy1,ty);
433 fjz1 = _mm256_add_ps(fjz1,tz);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 /* REACTION-FIELD ELECTROSTATICS */
440 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
441 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velecsum = _mm256_add_ps(velecsum,velec);
448 /* Calculate temporary vectorial force */
449 tx = _mm256_mul_ps(fscal,dx12);
450 ty = _mm256_mul_ps(fscal,dy12);
451 tz = _mm256_mul_ps(fscal,dz12);
453 /* Update vectorial force */
454 fix1 = _mm256_add_ps(fix1,tx);
455 fiy1 = _mm256_add_ps(fiy1,ty);
456 fiz1 = _mm256_add_ps(fiz1,tz);
458 fjx2 = _mm256_add_ps(fjx2,tx);
459 fjy2 = _mm256_add_ps(fjy2,ty);
460 fjz2 = _mm256_add_ps(fjz2,tz);
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 /* REACTION-FIELD ELECTROSTATICS */
467 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
468 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velecsum = _mm256_add_ps(velecsum,velec);
475 /* Calculate temporary vectorial force */
476 tx = _mm256_mul_ps(fscal,dx20);
477 ty = _mm256_mul_ps(fscal,dy20);
478 tz = _mm256_mul_ps(fscal,dz20);
480 /* Update vectorial force */
481 fix2 = _mm256_add_ps(fix2,tx);
482 fiy2 = _mm256_add_ps(fiy2,ty);
483 fiz2 = _mm256_add_ps(fiz2,tz);
485 fjx0 = _mm256_add_ps(fjx0,tx);
486 fjy0 = _mm256_add_ps(fjy0,ty);
487 fjz0 = _mm256_add_ps(fjz0,tz);
489 /**************************
490 * CALCULATE INTERACTIONS *
491 **************************/
493 /* REACTION-FIELD ELECTROSTATICS */
494 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
495 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
497 /* Update potential sum for this i atom from the interaction with this j atom. */
498 velecsum = _mm256_add_ps(velecsum,velec);
502 /* Calculate temporary vectorial force */
503 tx = _mm256_mul_ps(fscal,dx21);
504 ty = _mm256_mul_ps(fscal,dy21);
505 tz = _mm256_mul_ps(fscal,dz21);
507 /* Update vectorial force */
508 fix2 = _mm256_add_ps(fix2,tx);
509 fiy2 = _mm256_add_ps(fiy2,ty);
510 fiz2 = _mm256_add_ps(fiz2,tz);
512 fjx1 = _mm256_add_ps(fjx1,tx);
513 fjy1 = _mm256_add_ps(fjy1,ty);
514 fjz1 = _mm256_add_ps(fjz1,tz);
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 /* REACTION-FIELD ELECTROSTATICS */
521 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
522 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velecsum = _mm256_add_ps(velecsum,velec);
529 /* Calculate temporary vectorial force */
530 tx = _mm256_mul_ps(fscal,dx22);
531 ty = _mm256_mul_ps(fscal,dy22);
532 tz = _mm256_mul_ps(fscal,dz22);
534 /* Update vectorial force */
535 fix2 = _mm256_add_ps(fix2,tx);
536 fiy2 = _mm256_add_ps(fiy2,ty);
537 fiz2 = _mm256_add_ps(fiz2,tz);
539 fjx2 = _mm256_add_ps(fjx2,tx);
540 fjy2 = _mm256_add_ps(fjy2,ty);
541 fjz2 = _mm256_add_ps(fjz2,tz);
543 fjptrA = f+j_coord_offsetA;
544 fjptrB = f+j_coord_offsetB;
545 fjptrC = f+j_coord_offsetC;
546 fjptrD = f+j_coord_offsetD;
547 fjptrE = f+j_coord_offsetE;
548 fjptrF = f+j_coord_offsetF;
549 fjptrG = f+j_coord_offsetG;
550 fjptrH = f+j_coord_offsetH;
552 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
553 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
555 /* Inner loop uses 288 flops */
561 /* Get j neighbor index, and coordinate index */
562 jnrlistA = jjnr[jidx];
563 jnrlistB = jjnr[jidx+1];
564 jnrlistC = jjnr[jidx+2];
565 jnrlistD = jjnr[jidx+3];
566 jnrlistE = jjnr[jidx+4];
567 jnrlistF = jjnr[jidx+5];
568 jnrlistG = jjnr[jidx+6];
569 jnrlistH = jjnr[jidx+7];
570 /* Sign of each element will be negative for non-real atoms.
571 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
572 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
574 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
575 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
577 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
578 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
579 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
580 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
581 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
582 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
583 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
584 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
585 j_coord_offsetA = DIM*jnrA;
586 j_coord_offsetB = DIM*jnrB;
587 j_coord_offsetC = DIM*jnrC;
588 j_coord_offsetD = DIM*jnrD;
589 j_coord_offsetE = DIM*jnrE;
590 j_coord_offsetF = DIM*jnrF;
591 j_coord_offsetG = DIM*jnrG;
592 j_coord_offsetH = DIM*jnrH;
594 /* load j atom coordinates */
595 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
596 x+j_coord_offsetC,x+j_coord_offsetD,
597 x+j_coord_offsetE,x+j_coord_offsetF,
598 x+j_coord_offsetG,x+j_coord_offsetH,
599 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
601 /* Calculate displacement vector */
602 dx00 = _mm256_sub_ps(ix0,jx0);
603 dy00 = _mm256_sub_ps(iy0,jy0);
604 dz00 = _mm256_sub_ps(iz0,jz0);
605 dx01 = _mm256_sub_ps(ix0,jx1);
606 dy01 = _mm256_sub_ps(iy0,jy1);
607 dz01 = _mm256_sub_ps(iz0,jz1);
608 dx02 = _mm256_sub_ps(ix0,jx2);
609 dy02 = _mm256_sub_ps(iy0,jy2);
610 dz02 = _mm256_sub_ps(iz0,jz2);
611 dx10 = _mm256_sub_ps(ix1,jx0);
612 dy10 = _mm256_sub_ps(iy1,jy0);
613 dz10 = _mm256_sub_ps(iz1,jz0);
614 dx11 = _mm256_sub_ps(ix1,jx1);
615 dy11 = _mm256_sub_ps(iy1,jy1);
616 dz11 = _mm256_sub_ps(iz1,jz1);
617 dx12 = _mm256_sub_ps(ix1,jx2);
618 dy12 = _mm256_sub_ps(iy1,jy2);
619 dz12 = _mm256_sub_ps(iz1,jz2);
620 dx20 = _mm256_sub_ps(ix2,jx0);
621 dy20 = _mm256_sub_ps(iy2,jy0);
622 dz20 = _mm256_sub_ps(iz2,jz0);
623 dx21 = _mm256_sub_ps(ix2,jx1);
624 dy21 = _mm256_sub_ps(iy2,jy1);
625 dz21 = _mm256_sub_ps(iz2,jz1);
626 dx22 = _mm256_sub_ps(ix2,jx2);
627 dy22 = _mm256_sub_ps(iy2,jy2);
628 dz22 = _mm256_sub_ps(iz2,jz2);
630 /* Calculate squared distance and things based on it */
631 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
632 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
633 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
634 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
635 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
636 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
637 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
638 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
639 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
641 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
642 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
643 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
644 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
645 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
646 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
647 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
648 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
649 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
651 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
652 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
653 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
654 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
655 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
656 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
657 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
658 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
659 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
661 fjx0 = _mm256_setzero_ps();
662 fjy0 = _mm256_setzero_ps();
663 fjz0 = _mm256_setzero_ps();
664 fjx1 = _mm256_setzero_ps();
665 fjy1 = _mm256_setzero_ps();
666 fjz1 = _mm256_setzero_ps();
667 fjx2 = _mm256_setzero_ps();
668 fjy2 = _mm256_setzero_ps();
669 fjz2 = _mm256_setzero_ps();
671 /**************************
672 * CALCULATE INTERACTIONS *
673 **************************/
675 /* REACTION-FIELD ELECTROSTATICS */
676 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
677 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
679 /* Update potential sum for this i atom from the interaction with this j atom. */
680 velec = _mm256_andnot_ps(dummy_mask,velec);
681 velecsum = _mm256_add_ps(velecsum,velec);
685 fscal = _mm256_andnot_ps(dummy_mask,fscal);
687 /* Calculate temporary vectorial force */
688 tx = _mm256_mul_ps(fscal,dx00);
689 ty = _mm256_mul_ps(fscal,dy00);
690 tz = _mm256_mul_ps(fscal,dz00);
692 /* Update vectorial force */
693 fix0 = _mm256_add_ps(fix0,tx);
694 fiy0 = _mm256_add_ps(fiy0,ty);
695 fiz0 = _mm256_add_ps(fiz0,tz);
697 fjx0 = _mm256_add_ps(fjx0,tx);
698 fjy0 = _mm256_add_ps(fjy0,ty);
699 fjz0 = _mm256_add_ps(fjz0,tz);
701 /**************************
702 * CALCULATE INTERACTIONS *
703 **************************/
705 /* REACTION-FIELD ELECTROSTATICS */
706 velec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_add_ps(rinv01,_mm256_mul_ps(krf,rsq01)),crf));
707 felec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
709 /* Update potential sum for this i atom from the interaction with this j atom. */
710 velec = _mm256_andnot_ps(dummy_mask,velec);
711 velecsum = _mm256_add_ps(velecsum,velec);
715 fscal = _mm256_andnot_ps(dummy_mask,fscal);
717 /* Calculate temporary vectorial force */
718 tx = _mm256_mul_ps(fscal,dx01);
719 ty = _mm256_mul_ps(fscal,dy01);
720 tz = _mm256_mul_ps(fscal,dz01);
722 /* Update vectorial force */
723 fix0 = _mm256_add_ps(fix0,tx);
724 fiy0 = _mm256_add_ps(fiy0,ty);
725 fiz0 = _mm256_add_ps(fiz0,tz);
727 fjx1 = _mm256_add_ps(fjx1,tx);
728 fjy1 = _mm256_add_ps(fjy1,ty);
729 fjz1 = _mm256_add_ps(fjz1,tz);
731 /**************************
732 * CALCULATE INTERACTIONS *
733 **************************/
735 /* REACTION-FIELD ELECTROSTATICS */
736 velec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_add_ps(rinv02,_mm256_mul_ps(krf,rsq02)),crf));
737 felec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velec = _mm256_andnot_ps(dummy_mask,velec);
741 velecsum = _mm256_add_ps(velecsum,velec);
745 fscal = _mm256_andnot_ps(dummy_mask,fscal);
747 /* Calculate temporary vectorial force */
748 tx = _mm256_mul_ps(fscal,dx02);
749 ty = _mm256_mul_ps(fscal,dy02);
750 tz = _mm256_mul_ps(fscal,dz02);
752 /* Update vectorial force */
753 fix0 = _mm256_add_ps(fix0,tx);
754 fiy0 = _mm256_add_ps(fiy0,ty);
755 fiz0 = _mm256_add_ps(fiz0,tz);
757 fjx2 = _mm256_add_ps(fjx2,tx);
758 fjy2 = _mm256_add_ps(fjy2,ty);
759 fjz2 = _mm256_add_ps(fjz2,tz);
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
765 /* REACTION-FIELD ELECTROSTATICS */
766 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
767 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
769 /* Update potential sum for this i atom from the interaction with this j atom. */
770 velec = _mm256_andnot_ps(dummy_mask,velec);
771 velecsum = _mm256_add_ps(velecsum,velec);
775 fscal = _mm256_andnot_ps(dummy_mask,fscal);
777 /* Calculate temporary vectorial force */
778 tx = _mm256_mul_ps(fscal,dx10);
779 ty = _mm256_mul_ps(fscal,dy10);
780 tz = _mm256_mul_ps(fscal,dz10);
782 /* Update vectorial force */
783 fix1 = _mm256_add_ps(fix1,tx);
784 fiy1 = _mm256_add_ps(fiy1,ty);
785 fiz1 = _mm256_add_ps(fiz1,tz);
787 fjx0 = _mm256_add_ps(fjx0,tx);
788 fjy0 = _mm256_add_ps(fjy0,ty);
789 fjz0 = _mm256_add_ps(fjz0,tz);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 /* REACTION-FIELD ELECTROSTATICS */
796 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
797 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 velec = _mm256_andnot_ps(dummy_mask,velec);
801 velecsum = _mm256_add_ps(velecsum,velec);
805 fscal = _mm256_andnot_ps(dummy_mask,fscal);
807 /* Calculate temporary vectorial force */
808 tx = _mm256_mul_ps(fscal,dx11);
809 ty = _mm256_mul_ps(fscal,dy11);
810 tz = _mm256_mul_ps(fscal,dz11);
812 /* Update vectorial force */
813 fix1 = _mm256_add_ps(fix1,tx);
814 fiy1 = _mm256_add_ps(fiy1,ty);
815 fiz1 = _mm256_add_ps(fiz1,tz);
817 fjx1 = _mm256_add_ps(fjx1,tx);
818 fjy1 = _mm256_add_ps(fjy1,ty);
819 fjz1 = _mm256_add_ps(fjz1,tz);
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
825 /* REACTION-FIELD ELECTROSTATICS */
826 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
827 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
829 /* Update potential sum for this i atom from the interaction with this j atom. */
830 velec = _mm256_andnot_ps(dummy_mask,velec);
831 velecsum = _mm256_add_ps(velecsum,velec);
835 fscal = _mm256_andnot_ps(dummy_mask,fscal);
837 /* Calculate temporary vectorial force */
838 tx = _mm256_mul_ps(fscal,dx12);
839 ty = _mm256_mul_ps(fscal,dy12);
840 tz = _mm256_mul_ps(fscal,dz12);
842 /* Update vectorial force */
843 fix1 = _mm256_add_ps(fix1,tx);
844 fiy1 = _mm256_add_ps(fiy1,ty);
845 fiz1 = _mm256_add_ps(fiz1,tz);
847 fjx2 = _mm256_add_ps(fjx2,tx);
848 fjy2 = _mm256_add_ps(fjy2,ty);
849 fjz2 = _mm256_add_ps(fjz2,tz);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 /* REACTION-FIELD ELECTROSTATICS */
856 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
857 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
859 /* Update potential sum for this i atom from the interaction with this j atom. */
860 velec = _mm256_andnot_ps(dummy_mask,velec);
861 velecsum = _mm256_add_ps(velecsum,velec);
865 fscal = _mm256_andnot_ps(dummy_mask,fscal);
867 /* Calculate temporary vectorial force */
868 tx = _mm256_mul_ps(fscal,dx20);
869 ty = _mm256_mul_ps(fscal,dy20);
870 tz = _mm256_mul_ps(fscal,dz20);
872 /* Update vectorial force */
873 fix2 = _mm256_add_ps(fix2,tx);
874 fiy2 = _mm256_add_ps(fiy2,ty);
875 fiz2 = _mm256_add_ps(fiz2,tz);
877 fjx0 = _mm256_add_ps(fjx0,tx);
878 fjy0 = _mm256_add_ps(fjy0,ty);
879 fjz0 = _mm256_add_ps(fjz0,tz);
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 /* REACTION-FIELD ELECTROSTATICS */
886 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
887 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
889 /* Update potential sum for this i atom from the interaction with this j atom. */
890 velec = _mm256_andnot_ps(dummy_mask,velec);
891 velecsum = _mm256_add_ps(velecsum,velec);
895 fscal = _mm256_andnot_ps(dummy_mask,fscal);
897 /* Calculate temporary vectorial force */
898 tx = _mm256_mul_ps(fscal,dx21);
899 ty = _mm256_mul_ps(fscal,dy21);
900 tz = _mm256_mul_ps(fscal,dz21);
902 /* Update vectorial force */
903 fix2 = _mm256_add_ps(fix2,tx);
904 fiy2 = _mm256_add_ps(fiy2,ty);
905 fiz2 = _mm256_add_ps(fiz2,tz);
907 fjx1 = _mm256_add_ps(fjx1,tx);
908 fjy1 = _mm256_add_ps(fjy1,ty);
909 fjz1 = _mm256_add_ps(fjz1,tz);
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
915 /* REACTION-FIELD ELECTROSTATICS */
916 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
917 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
919 /* Update potential sum for this i atom from the interaction with this j atom. */
920 velec = _mm256_andnot_ps(dummy_mask,velec);
921 velecsum = _mm256_add_ps(velecsum,velec);
925 fscal = _mm256_andnot_ps(dummy_mask,fscal);
927 /* Calculate temporary vectorial force */
928 tx = _mm256_mul_ps(fscal,dx22);
929 ty = _mm256_mul_ps(fscal,dy22);
930 tz = _mm256_mul_ps(fscal,dz22);
932 /* Update vectorial force */
933 fix2 = _mm256_add_ps(fix2,tx);
934 fiy2 = _mm256_add_ps(fiy2,ty);
935 fiz2 = _mm256_add_ps(fiz2,tz);
937 fjx2 = _mm256_add_ps(fjx2,tx);
938 fjy2 = _mm256_add_ps(fjy2,ty);
939 fjz2 = _mm256_add_ps(fjz2,tz);
941 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
942 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
943 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
944 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
945 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
946 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
947 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
948 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
950 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
951 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
953 /* Inner loop uses 288 flops */
956 /* End of innermost loop */
958 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
959 f+i_coord_offset,fshift+i_shift_offset);
962 /* Update potential energies */
963 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
965 /* Increment number of inner iterations */
966 inneriter += j_index_end - j_index_start;
968 /* Outer loop uses 19 flops */
971 /* Increment number of outer iterations */
974 /* Update outer/inner flops */
976 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*288);
979 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_256_single
980 * Electrostatics interaction: ReactionField
981 * VdW interaction: None
982 * Geometry: Water3-Water3
983 * Calculate force/pot: Force
986 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_avx_256_single
987 (t_nblist * gmx_restrict nlist,
988 rvec * gmx_restrict xx,
989 rvec * gmx_restrict ff,
990 t_forcerec * gmx_restrict fr,
991 t_mdatoms * gmx_restrict mdatoms,
992 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
993 t_nrnb * gmx_restrict nrnb)
995 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
996 * just 0 for non-waters.
997 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
998 * jnr indices corresponding to data put in the four positions in the SIMD register.
1000 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1001 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1002 int jnrA,jnrB,jnrC,jnrD;
1003 int jnrE,jnrF,jnrG,jnrH;
1004 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1005 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1006 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1007 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1008 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1009 real rcutoff_scalar;
1010 real *shiftvec,*fshift,*x,*f;
1011 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1012 real scratch[4*DIM];
1013 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1014 real * vdwioffsetptr0;
1015 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1016 real * vdwioffsetptr1;
1017 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1018 real * vdwioffsetptr2;
1019 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1020 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1021 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1022 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1023 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1024 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1025 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1026 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1027 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1028 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1029 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1030 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1031 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1032 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1033 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1034 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1035 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1037 __m256 dummy_mask,cutoff_mask;
1038 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1039 __m256 one = _mm256_set1_ps(1.0);
1040 __m256 two = _mm256_set1_ps(2.0);
1046 jindex = nlist->jindex;
1048 shiftidx = nlist->shift;
1050 shiftvec = fr->shift_vec[0];
1051 fshift = fr->fshift[0];
1052 facel = _mm256_set1_ps(fr->epsfac);
1053 charge = mdatoms->chargeA;
1054 krf = _mm256_set1_ps(fr->ic->k_rf);
1055 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
1056 crf = _mm256_set1_ps(fr->ic->c_rf);
1058 /* Setup water-specific parameters */
1059 inr = nlist->iinr[0];
1060 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1061 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1062 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1064 jq0 = _mm256_set1_ps(charge[inr+0]);
1065 jq1 = _mm256_set1_ps(charge[inr+1]);
1066 jq2 = _mm256_set1_ps(charge[inr+2]);
1067 qq00 = _mm256_mul_ps(iq0,jq0);
1068 qq01 = _mm256_mul_ps(iq0,jq1);
1069 qq02 = _mm256_mul_ps(iq0,jq2);
1070 qq10 = _mm256_mul_ps(iq1,jq0);
1071 qq11 = _mm256_mul_ps(iq1,jq1);
1072 qq12 = _mm256_mul_ps(iq1,jq2);
1073 qq20 = _mm256_mul_ps(iq2,jq0);
1074 qq21 = _mm256_mul_ps(iq2,jq1);
1075 qq22 = _mm256_mul_ps(iq2,jq2);
1077 /* Avoid stupid compiler warnings */
1078 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1079 j_coord_offsetA = 0;
1080 j_coord_offsetB = 0;
1081 j_coord_offsetC = 0;
1082 j_coord_offsetD = 0;
1083 j_coord_offsetE = 0;
1084 j_coord_offsetF = 0;
1085 j_coord_offsetG = 0;
1086 j_coord_offsetH = 0;
1091 for(iidx=0;iidx<4*DIM;iidx++)
1093 scratch[iidx] = 0.0;
1096 /* Start outer loop over neighborlists */
1097 for(iidx=0; iidx<nri; iidx++)
1099 /* Load shift vector for this list */
1100 i_shift_offset = DIM*shiftidx[iidx];
1102 /* Load limits for loop over neighbors */
1103 j_index_start = jindex[iidx];
1104 j_index_end = jindex[iidx+1];
1106 /* Get outer coordinate index */
1108 i_coord_offset = DIM*inr;
1110 /* Load i particle coords and add shift vector */
1111 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1112 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1114 fix0 = _mm256_setzero_ps();
1115 fiy0 = _mm256_setzero_ps();
1116 fiz0 = _mm256_setzero_ps();
1117 fix1 = _mm256_setzero_ps();
1118 fiy1 = _mm256_setzero_ps();
1119 fiz1 = _mm256_setzero_ps();
1120 fix2 = _mm256_setzero_ps();
1121 fiy2 = _mm256_setzero_ps();
1122 fiz2 = _mm256_setzero_ps();
1124 /* Start inner kernel loop */
1125 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1128 /* Get j neighbor index, and coordinate index */
1130 jnrB = jjnr[jidx+1];
1131 jnrC = jjnr[jidx+2];
1132 jnrD = jjnr[jidx+3];
1133 jnrE = jjnr[jidx+4];
1134 jnrF = jjnr[jidx+5];
1135 jnrG = jjnr[jidx+6];
1136 jnrH = jjnr[jidx+7];
1137 j_coord_offsetA = DIM*jnrA;
1138 j_coord_offsetB = DIM*jnrB;
1139 j_coord_offsetC = DIM*jnrC;
1140 j_coord_offsetD = DIM*jnrD;
1141 j_coord_offsetE = DIM*jnrE;
1142 j_coord_offsetF = DIM*jnrF;
1143 j_coord_offsetG = DIM*jnrG;
1144 j_coord_offsetH = DIM*jnrH;
1146 /* load j atom coordinates */
1147 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1148 x+j_coord_offsetC,x+j_coord_offsetD,
1149 x+j_coord_offsetE,x+j_coord_offsetF,
1150 x+j_coord_offsetG,x+j_coord_offsetH,
1151 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1153 /* Calculate displacement vector */
1154 dx00 = _mm256_sub_ps(ix0,jx0);
1155 dy00 = _mm256_sub_ps(iy0,jy0);
1156 dz00 = _mm256_sub_ps(iz0,jz0);
1157 dx01 = _mm256_sub_ps(ix0,jx1);
1158 dy01 = _mm256_sub_ps(iy0,jy1);
1159 dz01 = _mm256_sub_ps(iz0,jz1);
1160 dx02 = _mm256_sub_ps(ix0,jx2);
1161 dy02 = _mm256_sub_ps(iy0,jy2);
1162 dz02 = _mm256_sub_ps(iz0,jz2);
1163 dx10 = _mm256_sub_ps(ix1,jx0);
1164 dy10 = _mm256_sub_ps(iy1,jy0);
1165 dz10 = _mm256_sub_ps(iz1,jz0);
1166 dx11 = _mm256_sub_ps(ix1,jx1);
1167 dy11 = _mm256_sub_ps(iy1,jy1);
1168 dz11 = _mm256_sub_ps(iz1,jz1);
1169 dx12 = _mm256_sub_ps(ix1,jx2);
1170 dy12 = _mm256_sub_ps(iy1,jy2);
1171 dz12 = _mm256_sub_ps(iz1,jz2);
1172 dx20 = _mm256_sub_ps(ix2,jx0);
1173 dy20 = _mm256_sub_ps(iy2,jy0);
1174 dz20 = _mm256_sub_ps(iz2,jz0);
1175 dx21 = _mm256_sub_ps(ix2,jx1);
1176 dy21 = _mm256_sub_ps(iy2,jy1);
1177 dz21 = _mm256_sub_ps(iz2,jz1);
1178 dx22 = _mm256_sub_ps(ix2,jx2);
1179 dy22 = _mm256_sub_ps(iy2,jy2);
1180 dz22 = _mm256_sub_ps(iz2,jz2);
1182 /* Calculate squared distance and things based on it */
1183 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1184 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1185 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1186 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1187 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1188 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1189 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1190 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1191 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1193 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1194 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
1195 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
1196 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1197 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1198 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1199 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1200 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1201 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1203 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1204 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
1205 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
1206 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1207 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1208 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1209 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1210 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1211 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1213 fjx0 = _mm256_setzero_ps();
1214 fjy0 = _mm256_setzero_ps();
1215 fjz0 = _mm256_setzero_ps();
1216 fjx1 = _mm256_setzero_ps();
1217 fjy1 = _mm256_setzero_ps();
1218 fjz1 = _mm256_setzero_ps();
1219 fjx2 = _mm256_setzero_ps();
1220 fjy2 = _mm256_setzero_ps();
1221 fjz2 = _mm256_setzero_ps();
1223 /**************************
1224 * CALCULATE INTERACTIONS *
1225 **************************/
1227 /* REACTION-FIELD ELECTROSTATICS */
1228 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1232 /* Calculate temporary vectorial force */
1233 tx = _mm256_mul_ps(fscal,dx00);
1234 ty = _mm256_mul_ps(fscal,dy00);
1235 tz = _mm256_mul_ps(fscal,dz00);
1237 /* Update vectorial force */
1238 fix0 = _mm256_add_ps(fix0,tx);
1239 fiy0 = _mm256_add_ps(fiy0,ty);
1240 fiz0 = _mm256_add_ps(fiz0,tz);
1242 fjx0 = _mm256_add_ps(fjx0,tx);
1243 fjy0 = _mm256_add_ps(fjy0,ty);
1244 fjz0 = _mm256_add_ps(fjz0,tz);
1246 /**************************
1247 * CALCULATE INTERACTIONS *
1248 **************************/
1250 /* REACTION-FIELD ELECTROSTATICS */
1251 felec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1255 /* Calculate temporary vectorial force */
1256 tx = _mm256_mul_ps(fscal,dx01);
1257 ty = _mm256_mul_ps(fscal,dy01);
1258 tz = _mm256_mul_ps(fscal,dz01);
1260 /* Update vectorial force */
1261 fix0 = _mm256_add_ps(fix0,tx);
1262 fiy0 = _mm256_add_ps(fiy0,ty);
1263 fiz0 = _mm256_add_ps(fiz0,tz);
1265 fjx1 = _mm256_add_ps(fjx1,tx);
1266 fjy1 = _mm256_add_ps(fjy1,ty);
1267 fjz1 = _mm256_add_ps(fjz1,tz);
1269 /**************************
1270 * CALCULATE INTERACTIONS *
1271 **************************/
1273 /* REACTION-FIELD ELECTROSTATICS */
1274 felec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1278 /* Calculate temporary vectorial force */
1279 tx = _mm256_mul_ps(fscal,dx02);
1280 ty = _mm256_mul_ps(fscal,dy02);
1281 tz = _mm256_mul_ps(fscal,dz02);
1283 /* Update vectorial force */
1284 fix0 = _mm256_add_ps(fix0,tx);
1285 fiy0 = _mm256_add_ps(fiy0,ty);
1286 fiz0 = _mm256_add_ps(fiz0,tz);
1288 fjx2 = _mm256_add_ps(fjx2,tx);
1289 fjy2 = _mm256_add_ps(fjy2,ty);
1290 fjz2 = _mm256_add_ps(fjz2,tz);
1292 /**************************
1293 * CALCULATE INTERACTIONS *
1294 **************************/
1296 /* REACTION-FIELD ELECTROSTATICS */
1297 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1301 /* Calculate temporary vectorial force */
1302 tx = _mm256_mul_ps(fscal,dx10);
1303 ty = _mm256_mul_ps(fscal,dy10);
1304 tz = _mm256_mul_ps(fscal,dz10);
1306 /* Update vectorial force */
1307 fix1 = _mm256_add_ps(fix1,tx);
1308 fiy1 = _mm256_add_ps(fiy1,ty);
1309 fiz1 = _mm256_add_ps(fiz1,tz);
1311 fjx0 = _mm256_add_ps(fjx0,tx);
1312 fjy0 = _mm256_add_ps(fjy0,ty);
1313 fjz0 = _mm256_add_ps(fjz0,tz);
1315 /**************************
1316 * CALCULATE INTERACTIONS *
1317 **************************/
1319 /* REACTION-FIELD ELECTROSTATICS */
1320 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1324 /* Calculate temporary vectorial force */
1325 tx = _mm256_mul_ps(fscal,dx11);
1326 ty = _mm256_mul_ps(fscal,dy11);
1327 tz = _mm256_mul_ps(fscal,dz11);
1329 /* Update vectorial force */
1330 fix1 = _mm256_add_ps(fix1,tx);
1331 fiy1 = _mm256_add_ps(fiy1,ty);
1332 fiz1 = _mm256_add_ps(fiz1,tz);
1334 fjx1 = _mm256_add_ps(fjx1,tx);
1335 fjy1 = _mm256_add_ps(fjy1,ty);
1336 fjz1 = _mm256_add_ps(fjz1,tz);
1338 /**************************
1339 * CALCULATE INTERACTIONS *
1340 **************************/
1342 /* REACTION-FIELD ELECTROSTATICS */
1343 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1347 /* Calculate temporary vectorial force */
1348 tx = _mm256_mul_ps(fscal,dx12);
1349 ty = _mm256_mul_ps(fscal,dy12);
1350 tz = _mm256_mul_ps(fscal,dz12);
1352 /* Update vectorial force */
1353 fix1 = _mm256_add_ps(fix1,tx);
1354 fiy1 = _mm256_add_ps(fiy1,ty);
1355 fiz1 = _mm256_add_ps(fiz1,tz);
1357 fjx2 = _mm256_add_ps(fjx2,tx);
1358 fjy2 = _mm256_add_ps(fjy2,ty);
1359 fjz2 = _mm256_add_ps(fjz2,tz);
1361 /**************************
1362 * CALCULATE INTERACTIONS *
1363 **************************/
1365 /* REACTION-FIELD ELECTROSTATICS */
1366 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1370 /* Calculate temporary vectorial force */
1371 tx = _mm256_mul_ps(fscal,dx20);
1372 ty = _mm256_mul_ps(fscal,dy20);
1373 tz = _mm256_mul_ps(fscal,dz20);
1375 /* Update vectorial force */
1376 fix2 = _mm256_add_ps(fix2,tx);
1377 fiy2 = _mm256_add_ps(fiy2,ty);
1378 fiz2 = _mm256_add_ps(fiz2,tz);
1380 fjx0 = _mm256_add_ps(fjx0,tx);
1381 fjy0 = _mm256_add_ps(fjy0,ty);
1382 fjz0 = _mm256_add_ps(fjz0,tz);
1384 /**************************
1385 * CALCULATE INTERACTIONS *
1386 **************************/
1388 /* REACTION-FIELD ELECTROSTATICS */
1389 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1393 /* Calculate temporary vectorial force */
1394 tx = _mm256_mul_ps(fscal,dx21);
1395 ty = _mm256_mul_ps(fscal,dy21);
1396 tz = _mm256_mul_ps(fscal,dz21);
1398 /* Update vectorial force */
1399 fix2 = _mm256_add_ps(fix2,tx);
1400 fiy2 = _mm256_add_ps(fiy2,ty);
1401 fiz2 = _mm256_add_ps(fiz2,tz);
1403 fjx1 = _mm256_add_ps(fjx1,tx);
1404 fjy1 = _mm256_add_ps(fjy1,ty);
1405 fjz1 = _mm256_add_ps(fjz1,tz);
1407 /**************************
1408 * CALCULATE INTERACTIONS *
1409 **************************/
1411 /* REACTION-FIELD ELECTROSTATICS */
1412 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1416 /* Calculate temporary vectorial force */
1417 tx = _mm256_mul_ps(fscal,dx22);
1418 ty = _mm256_mul_ps(fscal,dy22);
1419 tz = _mm256_mul_ps(fscal,dz22);
1421 /* Update vectorial force */
1422 fix2 = _mm256_add_ps(fix2,tx);
1423 fiy2 = _mm256_add_ps(fiy2,ty);
1424 fiz2 = _mm256_add_ps(fiz2,tz);
1426 fjx2 = _mm256_add_ps(fjx2,tx);
1427 fjy2 = _mm256_add_ps(fjy2,ty);
1428 fjz2 = _mm256_add_ps(fjz2,tz);
1430 fjptrA = f+j_coord_offsetA;
1431 fjptrB = f+j_coord_offsetB;
1432 fjptrC = f+j_coord_offsetC;
1433 fjptrD = f+j_coord_offsetD;
1434 fjptrE = f+j_coord_offsetE;
1435 fjptrF = f+j_coord_offsetF;
1436 fjptrG = f+j_coord_offsetG;
1437 fjptrH = f+j_coord_offsetH;
1439 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1440 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1442 /* Inner loop uses 243 flops */
1445 if(jidx<j_index_end)
1448 /* Get j neighbor index, and coordinate index */
1449 jnrlistA = jjnr[jidx];
1450 jnrlistB = jjnr[jidx+1];
1451 jnrlistC = jjnr[jidx+2];
1452 jnrlistD = jjnr[jidx+3];
1453 jnrlistE = jjnr[jidx+4];
1454 jnrlistF = jjnr[jidx+5];
1455 jnrlistG = jjnr[jidx+6];
1456 jnrlistH = jjnr[jidx+7];
1457 /* Sign of each element will be negative for non-real atoms.
1458 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1459 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1461 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1462 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1464 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1465 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1466 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1467 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1468 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1469 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1470 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1471 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1472 j_coord_offsetA = DIM*jnrA;
1473 j_coord_offsetB = DIM*jnrB;
1474 j_coord_offsetC = DIM*jnrC;
1475 j_coord_offsetD = DIM*jnrD;
1476 j_coord_offsetE = DIM*jnrE;
1477 j_coord_offsetF = DIM*jnrF;
1478 j_coord_offsetG = DIM*jnrG;
1479 j_coord_offsetH = DIM*jnrH;
1481 /* load j atom coordinates */
1482 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1483 x+j_coord_offsetC,x+j_coord_offsetD,
1484 x+j_coord_offsetE,x+j_coord_offsetF,
1485 x+j_coord_offsetG,x+j_coord_offsetH,
1486 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1488 /* Calculate displacement vector */
1489 dx00 = _mm256_sub_ps(ix0,jx0);
1490 dy00 = _mm256_sub_ps(iy0,jy0);
1491 dz00 = _mm256_sub_ps(iz0,jz0);
1492 dx01 = _mm256_sub_ps(ix0,jx1);
1493 dy01 = _mm256_sub_ps(iy0,jy1);
1494 dz01 = _mm256_sub_ps(iz0,jz1);
1495 dx02 = _mm256_sub_ps(ix0,jx2);
1496 dy02 = _mm256_sub_ps(iy0,jy2);
1497 dz02 = _mm256_sub_ps(iz0,jz2);
1498 dx10 = _mm256_sub_ps(ix1,jx0);
1499 dy10 = _mm256_sub_ps(iy1,jy0);
1500 dz10 = _mm256_sub_ps(iz1,jz0);
1501 dx11 = _mm256_sub_ps(ix1,jx1);
1502 dy11 = _mm256_sub_ps(iy1,jy1);
1503 dz11 = _mm256_sub_ps(iz1,jz1);
1504 dx12 = _mm256_sub_ps(ix1,jx2);
1505 dy12 = _mm256_sub_ps(iy1,jy2);
1506 dz12 = _mm256_sub_ps(iz1,jz2);
1507 dx20 = _mm256_sub_ps(ix2,jx0);
1508 dy20 = _mm256_sub_ps(iy2,jy0);
1509 dz20 = _mm256_sub_ps(iz2,jz0);
1510 dx21 = _mm256_sub_ps(ix2,jx1);
1511 dy21 = _mm256_sub_ps(iy2,jy1);
1512 dz21 = _mm256_sub_ps(iz2,jz1);
1513 dx22 = _mm256_sub_ps(ix2,jx2);
1514 dy22 = _mm256_sub_ps(iy2,jy2);
1515 dz22 = _mm256_sub_ps(iz2,jz2);
1517 /* Calculate squared distance and things based on it */
1518 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1519 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1520 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1521 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1522 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1523 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1524 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1525 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1526 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1528 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1529 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
1530 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
1531 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1532 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1533 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1534 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1535 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1536 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1538 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1539 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
1540 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
1541 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1542 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1543 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1544 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1545 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1546 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1548 fjx0 = _mm256_setzero_ps();
1549 fjy0 = _mm256_setzero_ps();
1550 fjz0 = _mm256_setzero_ps();
1551 fjx1 = _mm256_setzero_ps();
1552 fjy1 = _mm256_setzero_ps();
1553 fjz1 = _mm256_setzero_ps();
1554 fjx2 = _mm256_setzero_ps();
1555 fjy2 = _mm256_setzero_ps();
1556 fjz2 = _mm256_setzero_ps();
1558 /**************************
1559 * CALCULATE INTERACTIONS *
1560 **************************/
1562 /* REACTION-FIELD ELECTROSTATICS */
1563 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1567 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1569 /* Calculate temporary vectorial force */
1570 tx = _mm256_mul_ps(fscal,dx00);
1571 ty = _mm256_mul_ps(fscal,dy00);
1572 tz = _mm256_mul_ps(fscal,dz00);
1574 /* Update vectorial force */
1575 fix0 = _mm256_add_ps(fix0,tx);
1576 fiy0 = _mm256_add_ps(fiy0,ty);
1577 fiz0 = _mm256_add_ps(fiz0,tz);
1579 fjx0 = _mm256_add_ps(fjx0,tx);
1580 fjy0 = _mm256_add_ps(fjy0,ty);
1581 fjz0 = _mm256_add_ps(fjz0,tz);
1583 /**************************
1584 * CALCULATE INTERACTIONS *
1585 **************************/
1587 /* REACTION-FIELD ELECTROSTATICS */
1588 felec = _mm256_mul_ps(qq01,_mm256_sub_ps(_mm256_mul_ps(rinv01,rinvsq01),krf2));
1592 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1594 /* Calculate temporary vectorial force */
1595 tx = _mm256_mul_ps(fscal,dx01);
1596 ty = _mm256_mul_ps(fscal,dy01);
1597 tz = _mm256_mul_ps(fscal,dz01);
1599 /* Update vectorial force */
1600 fix0 = _mm256_add_ps(fix0,tx);
1601 fiy0 = _mm256_add_ps(fiy0,ty);
1602 fiz0 = _mm256_add_ps(fiz0,tz);
1604 fjx1 = _mm256_add_ps(fjx1,tx);
1605 fjy1 = _mm256_add_ps(fjy1,ty);
1606 fjz1 = _mm256_add_ps(fjz1,tz);
1608 /**************************
1609 * CALCULATE INTERACTIONS *
1610 **************************/
1612 /* REACTION-FIELD ELECTROSTATICS */
1613 felec = _mm256_mul_ps(qq02,_mm256_sub_ps(_mm256_mul_ps(rinv02,rinvsq02),krf2));
1617 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1619 /* Calculate temporary vectorial force */
1620 tx = _mm256_mul_ps(fscal,dx02);
1621 ty = _mm256_mul_ps(fscal,dy02);
1622 tz = _mm256_mul_ps(fscal,dz02);
1624 /* Update vectorial force */
1625 fix0 = _mm256_add_ps(fix0,tx);
1626 fiy0 = _mm256_add_ps(fiy0,ty);
1627 fiz0 = _mm256_add_ps(fiz0,tz);
1629 fjx2 = _mm256_add_ps(fjx2,tx);
1630 fjy2 = _mm256_add_ps(fjy2,ty);
1631 fjz2 = _mm256_add_ps(fjz2,tz);
1633 /**************************
1634 * CALCULATE INTERACTIONS *
1635 **************************/
1637 /* REACTION-FIELD ELECTROSTATICS */
1638 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1642 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1644 /* Calculate temporary vectorial force */
1645 tx = _mm256_mul_ps(fscal,dx10);
1646 ty = _mm256_mul_ps(fscal,dy10);
1647 tz = _mm256_mul_ps(fscal,dz10);
1649 /* Update vectorial force */
1650 fix1 = _mm256_add_ps(fix1,tx);
1651 fiy1 = _mm256_add_ps(fiy1,ty);
1652 fiz1 = _mm256_add_ps(fiz1,tz);
1654 fjx0 = _mm256_add_ps(fjx0,tx);
1655 fjy0 = _mm256_add_ps(fjy0,ty);
1656 fjz0 = _mm256_add_ps(fjz0,tz);
1658 /**************************
1659 * CALCULATE INTERACTIONS *
1660 **************************/
1662 /* REACTION-FIELD ELECTROSTATICS */
1663 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1667 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1669 /* Calculate temporary vectorial force */
1670 tx = _mm256_mul_ps(fscal,dx11);
1671 ty = _mm256_mul_ps(fscal,dy11);
1672 tz = _mm256_mul_ps(fscal,dz11);
1674 /* Update vectorial force */
1675 fix1 = _mm256_add_ps(fix1,tx);
1676 fiy1 = _mm256_add_ps(fiy1,ty);
1677 fiz1 = _mm256_add_ps(fiz1,tz);
1679 fjx1 = _mm256_add_ps(fjx1,tx);
1680 fjy1 = _mm256_add_ps(fjy1,ty);
1681 fjz1 = _mm256_add_ps(fjz1,tz);
1683 /**************************
1684 * CALCULATE INTERACTIONS *
1685 **************************/
1687 /* REACTION-FIELD ELECTROSTATICS */
1688 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1692 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1694 /* Calculate temporary vectorial force */
1695 tx = _mm256_mul_ps(fscal,dx12);
1696 ty = _mm256_mul_ps(fscal,dy12);
1697 tz = _mm256_mul_ps(fscal,dz12);
1699 /* Update vectorial force */
1700 fix1 = _mm256_add_ps(fix1,tx);
1701 fiy1 = _mm256_add_ps(fiy1,ty);
1702 fiz1 = _mm256_add_ps(fiz1,tz);
1704 fjx2 = _mm256_add_ps(fjx2,tx);
1705 fjy2 = _mm256_add_ps(fjy2,ty);
1706 fjz2 = _mm256_add_ps(fjz2,tz);
1708 /**************************
1709 * CALCULATE INTERACTIONS *
1710 **************************/
1712 /* REACTION-FIELD ELECTROSTATICS */
1713 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1717 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1719 /* Calculate temporary vectorial force */
1720 tx = _mm256_mul_ps(fscal,dx20);
1721 ty = _mm256_mul_ps(fscal,dy20);
1722 tz = _mm256_mul_ps(fscal,dz20);
1724 /* Update vectorial force */
1725 fix2 = _mm256_add_ps(fix2,tx);
1726 fiy2 = _mm256_add_ps(fiy2,ty);
1727 fiz2 = _mm256_add_ps(fiz2,tz);
1729 fjx0 = _mm256_add_ps(fjx0,tx);
1730 fjy0 = _mm256_add_ps(fjy0,ty);
1731 fjz0 = _mm256_add_ps(fjz0,tz);
1733 /**************************
1734 * CALCULATE INTERACTIONS *
1735 **************************/
1737 /* REACTION-FIELD ELECTROSTATICS */
1738 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1742 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1744 /* Calculate temporary vectorial force */
1745 tx = _mm256_mul_ps(fscal,dx21);
1746 ty = _mm256_mul_ps(fscal,dy21);
1747 tz = _mm256_mul_ps(fscal,dz21);
1749 /* Update vectorial force */
1750 fix2 = _mm256_add_ps(fix2,tx);
1751 fiy2 = _mm256_add_ps(fiy2,ty);
1752 fiz2 = _mm256_add_ps(fiz2,tz);
1754 fjx1 = _mm256_add_ps(fjx1,tx);
1755 fjy1 = _mm256_add_ps(fjy1,ty);
1756 fjz1 = _mm256_add_ps(fjz1,tz);
1758 /**************************
1759 * CALCULATE INTERACTIONS *
1760 **************************/
1762 /* REACTION-FIELD ELECTROSTATICS */
1763 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1767 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1769 /* Calculate temporary vectorial force */
1770 tx = _mm256_mul_ps(fscal,dx22);
1771 ty = _mm256_mul_ps(fscal,dy22);
1772 tz = _mm256_mul_ps(fscal,dz22);
1774 /* Update vectorial force */
1775 fix2 = _mm256_add_ps(fix2,tx);
1776 fiy2 = _mm256_add_ps(fiy2,ty);
1777 fiz2 = _mm256_add_ps(fiz2,tz);
1779 fjx2 = _mm256_add_ps(fjx2,tx);
1780 fjy2 = _mm256_add_ps(fjy2,ty);
1781 fjz2 = _mm256_add_ps(fjz2,tz);
1783 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1784 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1785 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1786 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1787 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1788 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1789 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1790 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1792 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1793 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1795 /* Inner loop uses 243 flops */
1798 /* End of innermost loop */
1800 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1801 f+i_coord_offset,fshift+i_shift_offset);
1803 /* Increment number of inner iterations */
1804 inneriter += j_index_end - j_index_start;
1806 /* Outer loop uses 18 flops */
1809 /* Increment number of outer iterations */
1812 /* Update outer/inner flops */
1814 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);