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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_256_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: None
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwNone_GeomW3W3_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
93 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
95 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
98 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
99 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
100 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
101 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
102 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
103 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
104 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
105 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
107 __m256d dummy_mask,cutoff_mask;
108 __m128 tmpmask0,tmpmask1;
109 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
110 __m256d one = _mm256_set1_pd(1.0);
111 __m256d two = _mm256_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm256_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
129 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
130 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
132 jq0 = _mm256_set1_pd(charge[inr+0]);
133 jq1 = _mm256_set1_pd(charge[inr+1]);
134 jq2 = _mm256_set1_pd(charge[inr+2]);
135 qq00 = _mm256_mul_pd(iq0,jq0);
136 qq01 = _mm256_mul_pd(iq0,jq1);
137 qq02 = _mm256_mul_pd(iq0,jq2);
138 qq10 = _mm256_mul_pd(iq1,jq0);
139 qq11 = _mm256_mul_pd(iq1,jq1);
140 qq12 = _mm256_mul_pd(iq1,jq2);
141 qq20 = _mm256_mul_pd(iq2,jq0);
142 qq21 = _mm256_mul_pd(iq2,jq1);
143 qq22 = _mm256_mul_pd(iq2,jq2);
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm256_setzero_pd();
179 fiy0 = _mm256_setzero_pd();
180 fiz0 = _mm256_setzero_pd();
181 fix1 = _mm256_setzero_pd();
182 fiy1 = _mm256_setzero_pd();
183 fiz1 = _mm256_setzero_pd();
184 fix2 = _mm256_setzero_pd();
185 fiy2 = _mm256_setzero_pd();
186 fiz2 = _mm256_setzero_pd();
188 /* Reset potential sums */
189 velecsum = _mm256_setzero_pd();
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
195 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
202 j_coord_offsetC = DIM*jnrC;
203 j_coord_offsetD = DIM*jnrD;
205 /* load j atom coordinates */
206 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
207 x+j_coord_offsetC,x+j_coord_offsetD,
208 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
210 /* Calculate displacement vector */
211 dx00 = _mm256_sub_pd(ix0,jx0);
212 dy00 = _mm256_sub_pd(iy0,jy0);
213 dz00 = _mm256_sub_pd(iz0,jz0);
214 dx01 = _mm256_sub_pd(ix0,jx1);
215 dy01 = _mm256_sub_pd(iy0,jy1);
216 dz01 = _mm256_sub_pd(iz0,jz1);
217 dx02 = _mm256_sub_pd(ix0,jx2);
218 dy02 = _mm256_sub_pd(iy0,jy2);
219 dz02 = _mm256_sub_pd(iz0,jz2);
220 dx10 = _mm256_sub_pd(ix1,jx0);
221 dy10 = _mm256_sub_pd(iy1,jy0);
222 dz10 = _mm256_sub_pd(iz1,jz0);
223 dx11 = _mm256_sub_pd(ix1,jx1);
224 dy11 = _mm256_sub_pd(iy1,jy1);
225 dz11 = _mm256_sub_pd(iz1,jz1);
226 dx12 = _mm256_sub_pd(ix1,jx2);
227 dy12 = _mm256_sub_pd(iy1,jy2);
228 dz12 = _mm256_sub_pd(iz1,jz2);
229 dx20 = _mm256_sub_pd(ix2,jx0);
230 dy20 = _mm256_sub_pd(iy2,jy0);
231 dz20 = _mm256_sub_pd(iz2,jz0);
232 dx21 = _mm256_sub_pd(ix2,jx1);
233 dy21 = _mm256_sub_pd(iy2,jy1);
234 dz21 = _mm256_sub_pd(iz2,jz1);
235 dx22 = _mm256_sub_pd(ix2,jx2);
236 dy22 = _mm256_sub_pd(iy2,jy2);
237 dz22 = _mm256_sub_pd(iz2,jz2);
239 /* Calculate squared distance and things based on it */
240 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
241 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
242 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
243 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
244 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
245 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
246 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
247 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
248 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
250 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
251 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
252 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
253 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
254 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
255 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
256 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
257 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
258 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
260 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
261 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
262 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
263 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
264 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
265 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
266 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
267 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
268 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
270 fjx0 = _mm256_setzero_pd();
271 fjy0 = _mm256_setzero_pd();
272 fjz0 = _mm256_setzero_pd();
273 fjx1 = _mm256_setzero_pd();
274 fjy1 = _mm256_setzero_pd();
275 fjz1 = _mm256_setzero_pd();
276 fjx2 = _mm256_setzero_pd();
277 fjy2 = _mm256_setzero_pd();
278 fjz2 = _mm256_setzero_pd();
280 /**************************
281 * CALCULATE INTERACTIONS *
282 **************************/
284 /* COULOMB ELECTROSTATICS */
285 velec = _mm256_mul_pd(qq00,rinv00);
286 felec = _mm256_mul_pd(velec,rinvsq00);
288 /* Update potential sum for this i atom from the interaction with this j atom. */
289 velecsum = _mm256_add_pd(velecsum,velec);
293 /* Calculate temporary vectorial force */
294 tx = _mm256_mul_pd(fscal,dx00);
295 ty = _mm256_mul_pd(fscal,dy00);
296 tz = _mm256_mul_pd(fscal,dz00);
298 /* Update vectorial force */
299 fix0 = _mm256_add_pd(fix0,tx);
300 fiy0 = _mm256_add_pd(fiy0,ty);
301 fiz0 = _mm256_add_pd(fiz0,tz);
303 fjx0 = _mm256_add_pd(fjx0,tx);
304 fjy0 = _mm256_add_pd(fjy0,ty);
305 fjz0 = _mm256_add_pd(fjz0,tz);
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 /* COULOMB ELECTROSTATICS */
312 velec = _mm256_mul_pd(qq01,rinv01);
313 felec = _mm256_mul_pd(velec,rinvsq01);
315 /* Update potential sum for this i atom from the interaction with this j atom. */
316 velecsum = _mm256_add_pd(velecsum,velec);
320 /* Calculate temporary vectorial force */
321 tx = _mm256_mul_pd(fscal,dx01);
322 ty = _mm256_mul_pd(fscal,dy01);
323 tz = _mm256_mul_pd(fscal,dz01);
325 /* Update vectorial force */
326 fix0 = _mm256_add_pd(fix0,tx);
327 fiy0 = _mm256_add_pd(fiy0,ty);
328 fiz0 = _mm256_add_pd(fiz0,tz);
330 fjx1 = _mm256_add_pd(fjx1,tx);
331 fjy1 = _mm256_add_pd(fjy1,ty);
332 fjz1 = _mm256_add_pd(fjz1,tz);
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
338 /* COULOMB ELECTROSTATICS */
339 velec = _mm256_mul_pd(qq02,rinv02);
340 felec = _mm256_mul_pd(velec,rinvsq02);
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velecsum = _mm256_add_pd(velecsum,velec);
347 /* Calculate temporary vectorial force */
348 tx = _mm256_mul_pd(fscal,dx02);
349 ty = _mm256_mul_pd(fscal,dy02);
350 tz = _mm256_mul_pd(fscal,dz02);
352 /* Update vectorial force */
353 fix0 = _mm256_add_pd(fix0,tx);
354 fiy0 = _mm256_add_pd(fiy0,ty);
355 fiz0 = _mm256_add_pd(fiz0,tz);
357 fjx2 = _mm256_add_pd(fjx2,tx);
358 fjy2 = _mm256_add_pd(fjy2,ty);
359 fjz2 = _mm256_add_pd(fjz2,tz);
361 /**************************
362 * CALCULATE INTERACTIONS *
363 **************************/
365 /* COULOMB ELECTROSTATICS */
366 velec = _mm256_mul_pd(qq10,rinv10);
367 felec = _mm256_mul_pd(velec,rinvsq10);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velecsum = _mm256_add_pd(velecsum,velec);
374 /* Calculate temporary vectorial force */
375 tx = _mm256_mul_pd(fscal,dx10);
376 ty = _mm256_mul_pd(fscal,dy10);
377 tz = _mm256_mul_pd(fscal,dz10);
379 /* Update vectorial force */
380 fix1 = _mm256_add_pd(fix1,tx);
381 fiy1 = _mm256_add_pd(fiy1,ty);
382 fiz1 = _mm256_add_pd(fiz1,tz);
384 fjx0 = _mm256_add_pd(fjx0,tx);
385 fjy0 = _mm256_add_pd(fjy0,ty);
386 fjz0 = _mm256_add_pd(fjz0,tz);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 /* COULOMB ELECTROSTATICS */
393 velec = _mm256_mul_pd(qq11,rinv11);
394 felec = _mm256_mul_pd(velec,rinvsq11);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm256_add_pd(velecsum,velec);
401 /* Calculate temporary vectorial force */
402 tx = _mm256_mul_pd(fscal,dx11);
403 ty = _mm256_mul_pd(fscal,dy11);
404 tz = _mm256_mul_pd(fscal,dz11);
406 /* Update vectorial force */
407 fix1 = _mm256_add_pd(fix1,tx);
408 fiy1 = _mm256_add_pd(fiy1,ty);
409 fiz1 = _mm256_add_pd(fiz1,tz);
411 fjx1 = _mm256_add_pd(fjx1,tx);
412 fjy1 = _mm256_add_pd(fjy1,ty);
413 fjz1 = _mm256_add_pd(fjz1,tz);
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 /* COULOMB ELECTROSTATICS */
420 velec = _mm256_mul_pd(qq12,rinv12);
421 felec = _mm256_mul_pd(velec,rinvsq12);
423 /* Update potential sum for this i atom from the interaction with this j atom. */
424 velecsum = _mm256_add_pd(velecsum,velec);
428 /* Calculate temporary vectorial force */
429 tx = _mm256_mul_pd(fscal,dx12);
430 ty = _mm256_mul_pd(fscal,dy12);
431 tz = _mm256_mul_pd(fscal,dz12);
433 /* Update vectorial force */
434 fix1 = _mm256_add_pd(fix1,tx);
435 fiy1 = _mm256_add_pd(fiy1,ty);
436 fiz1 = _mm256_add_pd(fiz1,tz);
438 fjx2 = _mm256_add_pd(fjx2,tx);
439 fjy2 = _mm256_add_pd(fjy2,ty);
440 fjz2 = _mm256_add_pd(fjz2,tz);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 /* COULOMB ELECTROSTATICS */
447 velec = _mm256_mul_pd(qq20,rinv20);
448 felec = _mm256_mul_pd(velec,rinvsq20);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _mm256_add_pd(velecsum,velec);
455 /* Calculate temporary vectorial force */
456 tx = _mm256_mul_pd(fscal,dx20);
457 ty = _mm256_mul_pd(fscal,dy20);
458 tz = _mm256_mul_pd(fscal,dz20);
460 /* Update vectorial force */
461 fix2 = _mm256_add_pd(fix2,tx);
462 fiy2 = _mm256_add_pd(fiy2,ty);
463 fiz2 = _mm256_add_pd(fiz2,tz);
465 fjx0 = _mm256_add_pd(fjx0,tx);
466 fjy0 = _mm256_add_pd(fjy0,ty);
467 fjz0 = _mm256_add_pd(fjz0,tz);
469 /**************************
470 * CALCULATE INTERACTIONS *
471 **************************/
473 /* COULOMB ELECTROSTATICS */
474 velec = _mm256_mul_pd(qq21,rinv21);
475 felec = _mm256_mul_pd(velec,rinvsq21);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velecsum = _mm256_add_pd(velecsum,velec);
482 /* Calculate temporary vectorial force */
483 tx = _mm256_mul_pd(fscal,dx21);
484 ty = _mm256_mul_pd(fscal,dy21);
485 tz = _mm256_mul_pd(fscal,dz21);
487 /* Update vectorial force */
488 fix2 = _mm256_add_pd(fix2,tx);
489 fiy2 = _mm256_add_pd(fiy2,ty);
490 fiz2 = _mm256_add_pd(fiz2,tz);
492 fjx1 = _mm256_add_pd(fjx1,tx);
493 fjy1 = _mm256_add_pd(fjy1,ty);
494 fjz1 = _mm256_add_pd(fjz1,tz);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 /* COULOMB ELECTROSTATICS */
501 velec = _mm256_mul_pd(qq22,rinv22);
502 felec = _mm256_mul_pd(velec,rinvsq22);
504 /* Update potential sum for this i atom from the interaction with this j atom. */
505 velecsum = _mm256_add_pd(velecsum,velec);
509 /* Calculate temporary vectorial force */
510 tx = _mm256_mul_pd(fscal,dx22);
511 ty = _mm256_mul_pd(fscal,dy22);
512 tz = _mm256_mul_pd(fscal,dz22);
514 /* Update vectorial force */
515 fix2 = _mm256_add_pd(fix2,tx);
516 fiy2 = _mm256_add_pd(fiy2,ty);
517 fiz2 = _mm256_add_pd(fiz2,tz);
519 fjx2 = _mm256_add_pd(fjx2,tx);
520 fjy2 = _mm256_add_pd(fjy2,ty);
521 fjz2 = _mm256_add_pd(fjz2,tz);
523 fjptrA = f+j_coord_offsetA;
524 fjptrB = f+j_coord_offsetB;
525 fjptrC = f+j_coord_offsetC;
526 fjptrD = f+j_coord_offsetD;
528 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
529 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
531 /* Inner loop uses 243 flops */
537 /* Get j neighbor index, and coordinate index */
538 jnrlistA = jjnr[jidx];
539 jnrlistB = jjnr[jidx+1];
540 jnrlistC = jjnr[jidx+2];
541 jnrlistD = jjnr[jidx+3];
542 /* Sign of each element will be negative for non-real atoms.
543 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
544 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
546 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
548 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
549 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
550 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
552 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
553 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
554 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
555 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
556 j_coord_offsetA = DIM*jnrA;
557 j_coord_offsetB = DIM*jnrB;
558 j_coord_offsetC = DIM*jnrC;
559 j_coord_offsetD = DIM*jnrD;
561 /* load j atom coordinates */
562 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
563 x+j_coord_offsetC,x+j_coord_offsetD,
564 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
566 /* Calculate displacement vector */
567 dx00 = _mm256_sub_pd(ix0,jx0);
568 dy00 = _mm256_sub_pd(iy0,jy0);
569 dz00 = _mm256_sub_pd(iz0,jz0);
570 dx01 = _mm256_sub_pd(ix0,jx1);
571 dy01 = _mm256_sub_pd(iy0,jy1);
572 dz01 = _mm256_sub_pd(iz0,jz1);
573 dx02 = _mm256_sub_pd(ix0,jx2);
574 dy02 = _mm256_sub_pd(iy0,jy2);
575 dz02 = _mm256_sub_pd(iz0,jz2);
576 dx10 = _mm256_sub_pd(ix1,jx0);
577 dy10 = _mm256_sub_pd(iy1,jy0);
578 dz10 = _mm256_sub_pd(iz1,jz0);
579 dx11 = _mm256_sub_pd(ix1,jx1);
580 dy11 = _mm256_sub_pd(iy1,jy1);
581 dz11 = _mm256_sub_pd(iz1,jz1);
582 dx12 = _mm256_sub_pd(ix1,jx2);
583 dy12 = _mm256_sub_pd(iy1,jy2);
584 dz12 = _mm256_sub_pd(iz1,jz2);
585 dx20 = _mm256_sub_pd(ix2,jx0);
586 dy20 = _mm256_sub_pd(iy2,jy0);
587 dz20 = _mm256_sub_pd(iz2,jz0);
588 dx21 = _mm256_sub_pd(ix2,jx1);
589 dy21 = _mm256_sub_pd(iy2,jy1);
590 dz21 = _mm256_sub_pd(iz2,jz1);
591 dx22 = _mm256_sub_pd(ix2,jx2);
592 dy22 = _mm256_sub_pd(iy2,jy2);
593 dz22 = _mm256_sub_pd(iz2,jz2);
595 /* Calculate squared distance and things based on it */
596 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
597 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
598 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
599 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
600 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
601 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
602 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
603 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
604 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
606 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
607 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
608 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
609 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
610 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
611 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
612 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
613 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
614 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
616 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
617 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
618 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
619 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
620 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
621 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
622 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
623 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
624 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
626 fjx0 = _mm256_setzero_pd();
627 fjy0 = _mm256_setzero_pd();
628 fjz0 = _mm256_setzero_pd();
629 fjx1 = _mm256_setzero_pd();
630 fjy1 = _mm256_setzero_pd();
631 fjz1 = _mm256_setzero_pd();
632 fjx2 = _mm256_setzero_pd();
633 fjy2 = _mm256_setzero_pd();
634 fjz2 = _mm256_setzero_pd();
636 /**************************
637 * CALCULATE INTERACTIONS *
638 **************************/
640 /* COULOMB ELECTROSTATICS */
641 velec = _mm256_mul_pd(qq00,rinv00);
642 felec = _mm256_mul_pd(velec,rinvsq00);
644 /* Update potential sum for this i atom from the interaction with this j atom. */
645 velec = _mm256_andnot_pd(dummy_mask,velec);
646 velecsum = _mm256_add_pd(velecsum,velec);
650 fscal = _mm256_andnot_pd(dummy_mask,fscal);
652 /* Calculate temporary vectorial force */
653 tx = _mm256_mul_pd(fscal,dx00);
654 ty = _mm256_mul_pd(fscal,dy00);
655 tz = _mm256_mul_pd(fscal,dz00);
657 /* Update vectorial force */
658 fix0 = _mm256_add_pd(fix0,tx);
659 fiy0 = _mm256_add_pd(fiy0,ty);
660 fiz0 = _mm256_add_pd(fiz0,tz);
662 fjx0 = _mm256_add_pd(fjx0,tx);
663 fjy0 = _mm256_add_pd(fjy0,ty);
664 fjz0 = _mm256_add_pd(fjz0,tz);
666 /**************************
667 * CALCULATE INTERACTIONS *
668 **************************/
670 /* COULOMB ELECTROSTATICS */
671 velec = _mm256_mul_pd(qq01,rinv01);
672 felec = _mm256_mul_pd(velec,rinvsq01);
674 /* Update potential sum for this i atom from the interaction with this j atom. */
675 velec = _mm256_andnot_pd(dummy_mask,velec);
676 velecsum = _mm256_add_pd(velecsum,velec);
680 fscal = _mm256_andnot_pd(dummy_mask,fscal);
682 /* Calculate temporary vectorial force */
683 tx = _mm256_mul_pd(fscal,dx01);
684 ty = _mm256_mul_pd(fscal,dy01);
685 tz = _mm256_mul_pd(fscal,dz01);
687 /* Update vectorial force */
688 fix0 = _mm256_add_pd(fix0,tx);
689 fiy0 = _mm256_add_pd(fiy0,ty);
690 fiz0 = _mm256_add_pd(fiz0,tz);
692 fjx1 = _mm256_add_pd(fjx1,tx);
693 fjy1 = _mm256_add_pd(fjy1,ty);
694 fjz1 = _mm256_add_pd(fjz1,tz);
696 /**************************
697 * CALCULATE INTERACTIONS *
698 **************************/
700 /* COULOMB ELECTROSTATICS */
701 velec = _mm256_mul_pd(qq02,rinv02);
702 felec = _mm256_mul_pd(velec,rinvsq02);
704 /* Update potential sum for this i atom from the interaction with this j atom. */
705 velec = _mm256_andnot_pd(dummy_mask,velec);
706 velecsum = _mm256_add_pd(velecsum,velec);
710 fscal = _mm256_andnot_pd(dummy_mask,fscal);
712 /* Calculate temporary vectorial force */
713 tx = _mm256_mul_pd(fscal,dx02);
714 ty = _mm256_mul_pd(fscal,dy02);
715 tz = _mm256_mul_pd(fscal,dz02);
717 /* Update vectorial force */
718 fix0 = _mm256_add_pd(fix0,tx);
719 fiy0 = _mm256_add_pd(fiy0,ty);
720 fiz0 = _mm256_add_pd(fiz0,tz);
722 fjx2 = _mm256_add_pd(fjx2,tx);
723 fjy2 = _mm256_add_pd(fjy2,ty);
724 fjz2 = _mm256_add_pd(fjz2,tz);
726 /**************************
727 * CALCULATE INTERACTIONS *
728 **************************/
730 /* COULOMB ELECTROSTATICS */
731 velec = _mm256_mul_pd(qq10,rinv10);
732 felec = _mm256_mul_pd(velec,rinvsq10);
734 /* Update potential sum for this i atom from the interaction with this j atom. */
735 velec = _mm256_andnot_pd(dummy_mask,velec);
736 velecsum = _mm256_add_pd(velecsum,velec);
740 fscal = _mm256_andnot_pd(dummy_mask,fscal);
742 /* Calculate temporary vectorial force */
743 tx = _mm256_mul_pd(fscal,dx10);
744 ty = _mm256_mul_pd(fscal,dy10);
745 tz = _mm256_mul_pd(fscal,dz10);
747 /* Update vectorial force */
748 fix1 = _mm256_add_pd(fix1,tx);
749 fiy1 = _mm256_add_pd(fiy1,ty);
750 fiz1 = _mm256_add_pd(fiz1,tz);
752 fjx0 = _mm256_add_pd(fjx0,tx);
753 fjy0 = _mm256_add_pd(fjy0,ty);
754 fjz0 = _mm256_add_pd(fjz0,tz);
756 /**************************
757 * CALCULATE INTERACTIONS *
758 **************************/
760 /* COULOMB ELECTROSTATICS */
761 velec = _mm256_mul_pd(qq11,rinv11);
762 felec = _mm256_mul_pd(velec,rinvsq11);
764 /* Update potential sum for this i atom from the interaction with this j atom. */
765 velec = _mm256_andnot_pd(dummy_mask,velec);
766 velecsum = _mm256_add_pd(velecsum,velec);
770 fscal = _mm256_andnot_pd(dummy_mask,fscal);
772 /* Calculate temporary vectorial force */
773 tx = _mm256_mul_pd(fscal,dx11);
774 ty = _mm256_mul_pd(fscal,dy11);
775 tz = _mm256_mul_pd(fscal,dz11);
777 /* Update vectorial force */
778 fix1 = _mm256_add_pd(fix1,tx);
779 fiy1 = _mm256_add_pd(fiy1,ty);
780 fiz1 = _mm256_add_pd(fiz1,tz);
782 fjx1 = _mm256_add_pd(fjx1,tx);
783 fjy1 = _mm256_add_pd(fjy1,ty);
784 fjz1 = _mm256_add_pd(fjz1,tz);
786 /**************************
787 * CALCULATE INTERACTIONS *
788 **************************/
790 /* COULOMB ELECTROSTATICS */
791 velec = _mm256_mul_pd(qq12,rinv12);
792 felec = _mm256_mul_pd(velec,rinvsq12);
794 /* Update potential sum for this i atom from the interaction with this j atom. */
795 velec = _mm256_andnot_pd(dummy_mask,velec);
796 velecsum = _mm256_add_pd(velecsum,velec);
800 fscal = _mm256_andnot_pd(dummy_mask,fscal);
802 /* Calculate temporary vectorial force */
803 tx = _mm256_mul_pd(fscal,dx12);
804 ty = _mm256_mul_pd(fscal,dy12);
805 tz = _mm256_mul_pd(fscal,dz12);
807 /* Update vectorial force */
808 fix1 = _mm256_add_pd(fix1,tx);
809 fiy1 = _mm256_add_pd(fiy1,ty);
810 fiz1 = _mm256_add_pd(fiz1,tz);
812 fjx2 = _mm256_add_pd(fjx2,tx);
813 fjy2 = _mm256_add_pd(fjy2,ty);
814 fjz2 = _mm256_add_pd(fjz2,tz);
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 /* COULOMB ELECTROSTATICS */
821 velec = _mm256_mul_pd(qq20,rinv20);
822 felec = _mm256_mul_pd(velec,rinvsq20);
824 /* Update potential sum for this i atom from the interaction with this j atom. */
825 velec = _mm256_andnot_pd(dummy_mask,velec);
826 velecsum = _mm256_add_pd(velecsum,velec);
830 fscal = _mm256_andnot_pd(dummy_mask,fscal);
832 /* Calculate temporary vectorial force */
833 tx = _mm256_mul_pd(fscal,dx20);
834 ty = _mm256_mul_pd(fscal,dy20);
835 tz = _mm256_mul_pd(fscal,dz20);
837 /* Update vectorial force */
838 fix2 = _mm256_add_pd(fix2,tx);
839 fiy2 = _mm256_add_pd(fiy2,ty);
840 fiz2 = _mm256_add_pd(fiz2,tz);
842 fjx0 = _mm256_add_pd(fjx0,tx);
843 fjy0 = _mm256_add_pd(fjy0,ty);
844 fjz0 = _mm256_add_pd(fjz0,tz);
846 /**************************
847 * CALCULATE INTERACTIONS *
848 **************************/
850 /* COULOMB ELECTROSTATICS */
851 velec = _mm256_mul_pd(qq21,rinv21);
852 felec = _mm256_mul_pd(velec,rinvsq21);
854 /* Update potential sum for this i atom from the interaction with this j atom. */
855 velec = _mm256_andnot_pd(dummy_mask,velec);
856 velecsum = _mm256_add_pd(velecsum,velec);
860 fscal = _mm256_andnot_pd(dummy_mask,fscal);
862 /* Calculate temporary vectorial force */
863 tx = _mm256_mul_pd(fscal,dx21);
864 ty = _mm256_mul_pd(fscal,dy21);
865 tz = _mm256_mul_pd(fscal,dz21);
867 /* Update vectorial force */
868 fix2 = _mm256_add_pd(fix2,tx);
869 fiy2 = _mm256_add_pd(fiy2,ty);
870 fiz2 = _mm256_add_pd(fiz2,tz);
872 fjx1 = _mm256_add_pd(fjx1,tx);
873 fjy1 = _mm256_add_pd(fjy1,ty);
874 fjz1 = _mm256_add_pd(fjz1,tz);
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 /* COULOMB ELECTROSTATICS */
881 velec = _mm256_mul_pd(qq22,rinv22);
882 felec = _mm256_mul_pd(velec,rinvsq22);
884 /* Update potential sum for this i atom from the interaction with this j atom. */
885 velec = _mm256_andnot_pd(dummy_mask,velec);
886 velecsum = _mm256_add_pd(velecsum,velec);
890 fscal = _mm256_andnot_pd(dummy_mask,fscal);
892 /* Calculate temporary vectorial force */
893 tx = _mm256_mul_pd(fscal,dx22);
894 ty = _mm256_mul_pd(fscal,dy22);
895 tz = _mm256_mul_pd(fscal,dz22);
897 /* Update vectorial force */
898 fix2 = _mm256_add_pd(fix2,tx);
899 fiy2 = _mm256_add_pd(fiy2,ty);
900 fiz2 = _mm256_add_pd(fiz2,tz);
902 fjx2 = _mm256_add_pd(fjx2,tx);
903 fjy2 = _mm256_add_pd(fjy2,ty);
904 fjz2 = _mm256_add_pd(fjz2,tz);
906 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
907 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
908 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
909 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
911 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
912 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
914 /* Inner loop uses 243 flops */
917 /* End of innermost loop */
919 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
920 f+i_coord_offset,fshift+i_shift_offset);
923 /* Update potential energies */
924 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
926 /* Increment number of inner iterations */
927 inneriter += j_index_end - j_index_start;
929 /* Outer loop uses 19 flops */
932 /* Increment number of outer iterations */
935 /* Update outer/inner flops */
937 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*243);
940 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_256_double
941 * Electrostatics interaction: Coulomb
942 * VdW interaction: None
943 * Geometry: Water3-Water3
944 * Calculate force/pot: Force
947 nb_kernel_ElecCoul_VdwNone_GeomW3W3_F_avx_256_double
948 (t_nblist * gmx_restrict nlist,
949 rvec * gmx_restrict xx,
950 rvec * gmx_restrict ff,
951 t_forcerec * gmx_restrict fr,
952 t_mdatoms * gmx_restrict mdatoms,
953 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
954 t_nrnb * gmx_restrict nrnb)
956 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
957 * just 0 for non-waters.
958 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
959 * jnr indices corresponding to data put in the four positions in the SIMD register.
961 int i_shift_offset,i_coord_offset,outeriter,inneriter;
962 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
963 int jnrA,jnrB,jnrC,jnrD;
964 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
965 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
966 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
967 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
969 real *shiftvec,*fshift,*x,*f;
970 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
972 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
973 real * vdwioffsetptr0;
974 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
975 real * vdwioffsetptr1;
976 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
977 real * vdwioffsetptr2;
978 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
979 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
980 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
981 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
982 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
983 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
984 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
985 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
986 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
987 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
988 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
989 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
990 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
991 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
992 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
993 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
994 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
996 __m256d dummy_mask,cutoff_mask;
997 __m128 tmpmask0,tmpmask1;
998 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
999 __m256d one = _mm256_set1_pd(1.0);
1000 __m256d two = _mm256_set1_pd(2.0);
1006 jindex = nlist->jindex;
1008 shiftidx = nlist->shift;
1010 shiftvec = fr->shift_vec[0];
1011 fshift = fr->fshift[0];
1012 facel = _mm256_set1_pd(fr->epsfac);
1013 charge = mdatoms->chargeA;
1015 /* Setup water-specific parameters */
1016 inr = nlist->iinr[0];
1017 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1018 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1019 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1021 jq0 = _mm256_set1_pd(charge[inr+0]);
1022 jq1 = _mm256_set1_pd(charge[inr+1]);
1023 jq2 = _mm256_set1_pd(charge[inr+2]);
1024 qq00 = _mm256_mul_pd(iq0,jq0);
1025 qq01 = _mm256_mul_pd(iq0,jq1);
1026 qq02 = _mm256_mul_pd(iq0,jq2);
1027 qq10 = _mm256_mul_pd(iq1,jq0);
1028 qq11 = _mm256_mul_pd(iq1,jq1);
1029 qq12 = _mm256_mul_pd(iq1,jq2);
1030 qq20 = _mm256_mul_pd(iq2,jq0);
1031 qq21 = _mm256_mul_pd(iq2,jq1);
1032 qq22 = _mm256_mul_pd(iq2,jq2);
1034 /* Avoid stupid compiler warnings */
1035 jnrA = jnrB = jnrC = jnrD = 0;
1036 j_coord_offsetA = 0;
1037 j_coord_offsetB = 0;
1038 j_coord_offsetC = 0;
1039 j_coord_offsetD = 0;
1044 for(iidx=0;iidx<4*DIM;iidx++)
1046 scratch[iidx] = 0.0;
1049 /* Start outer loop over neighborlists */
1050 for(iidx=0; iidx<nri; iidx++)
1052 /* Load shift vector for this list */
1053 i_shift_offset = DIM*shiftidx[iidx];
1055 /* Load limits for loop over neighbors */
1056 j_index_start = jindex[iidx];
1057 j_index_end = jindex[iidx+1];
1059 /* Get outer coordinate index */
1061 i_coord_offset = DIM*inr;
1063 /* Load i particle coords and add shift vector */
1064 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1065 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1067 fix0 = _mm256_setzero_pd();
1068 fiy0 = _mm256_setzero_pd();
1069 fiz0 = _mm256_setzero_pd();
1070 fix1 = _mm256_setzero_pd();
1071 fiy1 = _mm256_setzero_pd();
1072 fiz1 = _mm256_setzero_pd();
1073 fix2 = _mm256_setzero_pd();
1074 fiy2 = _mm256_setzero_pd();
1075 fiz2 = _mm256_setzero_pd();
1077 /* Start inner kernel loop */
1078 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1081 /* Get j neighbor index, and coordinate index */
1083 jnrB = jjnr[jidx+1];
1084 jnrC = jjnr[jidx+2];
1085 jnrD = jjnr[jidx+3];
1086 j_coord_offsetA = DIM*jnrA;
1087 j_coord_offsetB = DIM*jnrB;
1088 j_coord_offsetC = DIM*jnrC;
1089 j_coord_offsetD = DIM*jnrD;
1091 /* load j atom coordinates */
1092 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1093 x+j_coord_offsetC,x+j_coord_offsetD,
1094 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1096 /* Calculate displacement vector */
1097 dx00 = _mm256_sub_pd(ix0,jx0);
1098 dy00 = _mm256_sub_pd(iy0,jy0);
1099 dz00 = _mm256_sub_pd(iz0,jz0);
1100 dx01 = _mm256_sub_pd(ix0,jx1);
1101 dy01 = _mm256_sub_pd(iy0,jy1);
1102 dz01 = _mm256_sub_pd(iz0,jz1);
1103 dx02 = _mm256_sub_pd(ix0,jx2);
1104 dy02 = _mm256_sub_pd(iy0,jy2);
1105 dz02 = _mm256_sub_pd(iz0,jz2);
1106 dx10 = _mm256_sub_pd(ix1,jx0);
1107 dy10 = _mm256_sub_pd(iy1,jy0);
1108 dz10 = _mm256_sub_pd(iz1,jz0);
1109 dx11 = _mm256_sub_pd(ix1,jx1);
1110 dy11 = _mm256_sub_pd(iy1,jy1);
1111 dz11 = _mm256_sub_pd(iz1,jz1);
1112 dx12 = _mm256_sub_pd(ix1,jx2);
1113 dy12 = _mm256_sub_pd(iy1,jy2);
1114 dz12 = _mm256_sub_pd(iz1,jz2);
1115 dx20 = _mm256_sub_pd(ix2,jx0);
1116 dy20 = _mm256_sub_pd(iy2,jy0);
1117 dz20 = _mm256_sub_pd(iz2,jz0);
1118 dx21 = _mm256_sub_pd(ix2,jx1);
1119 dy21 = _mm256_sub_pd(iy2,jy1);
1120 dz21 = _mm256_sub_pd(iz2,jz1);
1121 dx22 = _mm256_sub_pd(ix2,jx2);
1122 dy22 = _mm256_sub_pd(iy2,jy2);
1123 dz22 = _mm256_sub_pd(iz2,jz2);
1125 /* Calculate squared distance and things based on it */
1126 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1127 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1128 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1129 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1130 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1131 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1132 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1133 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1134 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1136 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1137 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1138 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1139 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1140 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1141 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1142 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1143 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1144 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1146 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1147 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1148 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1149 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1150 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1151 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1152 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1153 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1154 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1156 fjx0 = _mm256_setzero_pd();
1157 fjy0 = _mm256_setzero_pd();
1158 fjz0 = _mm256_setzero_pd();
1159 fjx1 = _mm256_setzero_pd();
1160 fjy1 = _mm256_setzero_pd();
1161 fjz1 = _mm256_setzero_pd();
1162 fjx2 = _mm256_setzero_pd();
1163 fjy2 = _mm256_setzero_pd();
1164 fjz2 = _mm256_setzero_pd();
1166 /**************************
1167 * CALCULATE INTERACTIONS *
1168 **************************/
1170 /* COULOMB ELECTROSTATICS */
1171 velec = _mm256_mul_pd(qq00,rinv00);
1172 felec = _mm256_mul_pd(velec,rinvsq00);
1176 /* Calculate temporary vectorial force */
1177 tx = _mm256_mul_pd(fscal,dx00);
1178 ty = _mm256_mul_pd(fscal,dy00);
1179 tz = _mm256_mul_pd(fscal,dz00);
1181 /* Update vectorial force */
1182 fix0 = _mm256_add_pd(fix0,tx);
1183 fiy0 = _mm256_add_pd(fiy0,ty);
1184 fiz0 = _mm256_add_pd(fiz0,tz);
1186 fjx0 = _mm256_add_pd(fjx0,tx);
1187 fjy0 = _mm256_add_pd(fjy0,ty);
1188 fjz0 = _mm256_add_pd(fjz0,tz);
1190 /**************************
1191 * CALCULATE INTERACTIONS *
1192 **************************/
1194 /* COULOMB ELECTROSTATICS */
1195 velec = _mm256_mul_pd(qq01,rinv01);
1196 felec = _mm256_mul_pd(velec,rinvsq01);
1200 /* Calculate temporary vectorial force */
1201 tx = _mm256_mul_pd(fscal,dx01);
1202 ty = _mm256_mul_pd(fscal,dy01);
1203 tz = _mm256_mul_pd(fscal,dz01);
1205 /* Update vectorial force */
1206 fix0 = _mm256_add_pd(fix0,tx);
1207 fiy0 = _mm256_add_pd(fiy0,ty);
1208 fiz0 = _mm256_add_pd(fiz0,tz);
1210 fjx1 = _mm256_add_pd(fjx1,tx);
1211 fjy1 = _mm256_add_pd(fjy1,ty);
1212 fjz1 = _mm256_add_pd(fjz1,tz);
1214 /**************************
1215 * CALCULATE INTERACTIONS *
1216 **************************/
1218 /* COULOMB ELECTROSTATICS */
1219 velec = _mm256_mul_pd(qq02,rinv02);
1220 felec = _mm256_mul_pd(velec,rinvsq02);
1224 /* Calculate temporary vectorial force */
1225 tx = _mm256_mul_pd(fscal,dx02);
1226 ty = _mm256_mul_pd(fscal,dy02);
1227 tz = _mm256_mul_pd(fscal,dz02);
1229 /* Update vectorial force */
1230 fix0 = _mm256_add_pd(fix0,tx);
1231 fiy0 = _mm256_add_pd(fiy0,ty);
1232 fiz0 = _mm256_add_pd(fiz0,tz);
1234 fjx2 = _mm256_add_pd(fjx2,tx);
1235 fjy2 = _mm256_add_pd(fjy2,ty);
1236 fjz2 = _mm256_add_pd(fjz2,tz);
1238 /**************************
1239 * CALCULATE INTERACTIONS *
1240 **************************/
1242 /* COULOMB ELECTROSTATICS */
1243 velec = _mm256_mul_pd(qq10,rinv10);
1244 felec = _mm256_mul_pd(velec,rinvsq10);
1248 /* Calculate temporary vectorial force */
1249 tx = _mm256_mul_pd(fscal,dx10);
1250 ty = _mm256_mul_pd(fscal,dy10);
1251 tz = _mm256_mul_pd(fscal,dz10);
1253 /* Update vectorial force */
1254 fix1 = _mm256_add_pd(fix1,tx);
1255 fiy1 = _mm256_add_pd(fiy1,ty);
1256 fiz1 = _mm256_add_pd(fiz1,tz);
1258 fjx0 = _mm256_add_pd(fjx0,tx);
1259 fjy0 = _mm256_add_pd(fjy0,ty);
1260 fjz0 = _mm256_add_pd(fjz0,tz);
1262 /**************************
1263 * CALCULATE INTERACTIONS *
1264 **************************/
1266 /* COULOMB ELECTROSTATICS */
1267 velec = _mm256_mul_pd(qq11,rinv11);
1268 felec = _mm256_mul_pd(velec,rinvsq11);
1272 /* Calculate temporary vectorial force */
1273 tx = _mm256_mul_pd(fscal,dx11);
1274 ty = _mm256_mul_pd(fscal,dy11);
1275 tz = _mm256_mul_pd(fscal,dz11);
1277 /* Update vectorial force */
1278 fix1 = _mm256_add_pd(fix1,tx);
1279 fiy1 = _mm256_add_pd(fiy1,ty);
1280 fiz1 = _mm256_add_pd(fiz1,tz);
1282 fjx1 = _mm256_add_pd(fjx1,tx);
1283 fjy1 = _mm256_add_pd(fjy1,ty);
1284 fjz1 = _mm256_add_pd(fjz1,tz);
1286 /**************************
1287 * CALCULATE INTERACTIONS *
1288 **************************/
1290 /* COULOMB ELECTROSTATICS */
1291 velec = _mm256_mul_pd(qq12,rinv12);
1292 felec = _mm256_mul_pd(velec,rinvsq12);
1296 /* Calculate temporary vectorial force */
1297 tx = _mm256_mul_pd(fscal,dx12);
1298 ty = _mm256_mul_pd(fscal,dy12);
1299 tz = _mm256_mul_pd(fscal,dz12);
1301 /* Update vectorial force */
1302 fix1 = _mm256_add_pd(fix1,tx);
1303 fiy1 = _mm256_add_pd(fiy1,ty);
1304 fiz1 = _mm256_add_pd(fiz1,tz);
1306 fjx2 = _mm256_add_pd(fjx2,tx);
1307 fjy2 = _mm256_add_pd(fjy2,ty);
1308 fjz2 = _mm256_add_pd(fjz2,tz);
1310 /**************************
1311 * CALCULATE INTERACTIONS *
1312 **************************/
1314 /* COULOMB ELECTROSTATICS */
1315 velec = _mm256_mul_pd(qq20,rinv20);
1316 felec = _mm256_mul_pd(velec,rinvsq20);
1320 /* Calculate temporary vectorial force */
1321 tx = _mm256_mul_pd(fscal,dx20);
1322 ty = _mm256_mul_pd(fscal,dy20);
1323 tz = _mm256_mul_pd(fscal,dz20);
1325 /* Update vectorial force */
1326 fix2 = _mm256_add_pd(fix2,tx);
1327 fiy2 = _mm256_add_pd(fiy2,ty);
1328 fiz2 = _mm256_add_pd(fiz2,tz);
1330 fjx0 = _mm256_add_pd(fjx0,tx);
1331 fjy0 = _mm256_add_pd(fjy0,ty);
1332 fjz0 = _mm256_add_pd(fjz0,tz);
1334 /**************************
1335 * CALCULATE INTERACTIONS *
1336 **************************/
1338 /* COULOMB ELECTROSTATICS */
1339 velec = _mm256_mul_pd(qq21,rinv21);
1340 felec = _mm256_mul_pd(velec,rinvsq21);
1344 /* Calculate temporary vectorial force */
1345 tx = _mm256_mul_pd(fscal,dx21);
1346 ty = _mm256_mul_pd(fscal,dy21);
1347 tz = _mm256_mul_pd(fscal,dz21);
1349 /* Update vectorial force */
1350 fix2 = _mm256_add_pd(fix2,tx);
1351 fiy2 = _mm256_add_pd(fiy2,ty);
1352 fiz2 = _mm256_add_pd(fiz2,tz);
1354 fjx1 = _mm256_add_pd(fjx1,tx);
1355 fjy1 = _mm256_add_pd(fjy1,ty);
1356 fjz1 = _mm256_add_pd(fjz1,tz);
1358 /**************************
1359 * CALCULATE INTERACTIONS *
1360 **************************/
1362 /* COULOMB ELECTROSTATICS */
1363 velec = _mm256_mul_pd(qq22,rinv22);
1364 felec = _mm256_mul_pd(velec,rinvsq22);
1368 /* Calculate temporary vectorial force */
1369 tx = _mm256_mul_pd(fscal,dx22);
1370 ty = _mm256_mul_pd(fscal,dy22);
1371 tz = _mm256_mul_pd(fscal,dz22);
1373 /* Update vectorial force */
1374 fix2 = _mm256_add_pd(fix2,tx);
1375 fiy2 = _mm256_add_pd(fiy2,ty);
1376 fiz2 = _mm256_add_pd(fiz2,tz);
1378 fjx2 = _mm256_add_pd(fjx2,tx);
1379 fjy2 = _mm256_add_pd(fjy2,ty);
1380 fjz2 = _mm256_add_pd(fjz2,tz);
1382 fjptrA = f+j_coord_offsetA;
1383 fjptrB = f+j_coord_offsetB;
1384 fjptrC = f+j_coord_offsetC;
1385 fjptrD = f+j_coord_offsetD;
1387 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1388 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1390 /* Inner loop uses 234 flops */
1393 if(jidx<j_index_end)
1396 /* Get j neighbor index, and coordinate index */
1397 jnrlistA = jjnr[jidx];
1398 jnrlistB = jjnr[jidx+1];
1399 jnrlistC = jjnr[jidx+2];
1400 jnrlistD = jjnr[jidx+3];
1401 /* Sign of each element will be negative for non-real atoms.
1402 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1403 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1405 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1407 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1408 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1409 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1411 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1412 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1413 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1414 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1415 j_coord_offsetA = DIM*jnrA;
1416 j_coord_offsetB = DIM*jnrB;
1417 j_coord_offsetC = DIM*jnrC;
1418 j_coord_offsetD = DIM*jnrD;
1420 /* load j atom coordinates */
1421 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1422 x+j_coord_offsetC,x+j_coord_offsetD,
1423 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1425 /* Calculate displacement vector */
1426 dx00 = _mm256_sub_pd(ix0,jx0);
1427 dy00 = _mm256_sub_pd(iy0,jy0);
1428 dz00 = _mm256_sub_pd(iz0,jz0);
1429 dx01 = _mm256_sub_pd(ix0,jx1);
1430 dy01 = _mm256_sub_pd(iy0,jy1);
1431 dz01 = _mm256_sub_pd(iz0,jz1);
1432 dx02 = _mm256_sub_pd(ix0,jx2);
1433 dy02 = _mm256_sub_pd(iy0,jy2);
1434 dz02 = _mm256_sub_pd(iz0,jz2);
1435 dx10 = _mm256_sub_pd(ix1,jx0);
1436 dy10 = _mm256_sub_pd(iy1,jy0);
1437 dz10 = _mm256_sub_pd(iz1,jz0);
1438 dx11 = _mm256_sub_pd(ix1,jx1);
1439 dy11 = _mm256_sub_pd(iy1,jy1);
1440 dz11 = _mm256_sub_pd(iz1,jz1);
1441 dx12 = _mm256_sub_pd(ix1,jx2);
1442 dy12 = _mm256_sub_pd(iy1,jy2);
1443 dz12 = _mm256_sub_pd(iz1,jz2);
1444 dx20 = _mm256_sub_pd(ix2,jx0);
1445 dy20 = _mm256_sub_pd(iy2,jy0);
1446 dz20 = _mm256_sub_pd(iz2,jz0);
1447 dx21 = _mm256_sub_pd(ix2,jx1);
1448 dy21 = _mm256_sub_pd(iy2,jy1);
1449 dz21 = _mm256_sub_pd(iz2,jz1);
1450 dx22 = _mm256_sub_pd(ix2,jx2);
1451 dy22 = _mm256_sub_pd(iy2,jy2);
1452 dz22 = _mm256_sub_pd(iz2,jz2);
1454 /* Calculate squared distance and things based on it */
1455 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1456 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1457 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1458 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1459 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1460 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1461 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1462 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1463 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1465 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1466 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1467 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1468 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1469 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1470 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1471 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1472 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1473 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1475 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1476 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1477 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1478 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1479 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1480 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1481 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1482 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1483 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1485 fjx0 = _mm256_setzero_pd();
1486 fjy0 = _mm256_setzero_pd();
1487 fjz0 = _mm256_setzero_pd();
1488 fjx1 = _mm256_setzero_pd();
1489 fjy1 = _mm256_setzero_pd();
1490 fjz1 = _mm256_setzero_pd();
1491 fjx2 = _mm256_setzero_pd();
1492 fjy2 = _mm256_setzero_pd();
1493 fjz2 = _mm256_setzero_pd();
1495 /**************************
1496 * CALCULATE INTERACTIONS *
1497 **************************/
1499 /* COULOMB ELECTROSTATICS */
1500 velec = _mm256_mul_pd(qq00,rinv00);
1501 felec = _mm256_mul_pd(velec,rinvsq00);
1505 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1507 /* Calculate temporary vectorial force */
1508 tx = _mm256_mul_pd(fscal,dx00);
1509 ty = _mm256_mul_pd(fscal,dy00);
1510 tz = _mm256_mul_pd(fscal,dz00);
1512 /* Update vectorial force */
1513 fix0 = _mm256_add_pd(fix0,tx);
1514 fiy0 = _mm256_add_pd(fiy0,ty);
1515 fiz0 = _mm256_add_pd(fiz0,tz);
1517 fjx0 = _mm256_add_pd(fjx0,tx);
1518 fjy0 = _mm256_add_pd(fjy0,ty);
1519 fjz0 = _mm256_add_pd(fjz0,tz);
1521 /**************************
1522 * CALCULATE INTERACTIONS *
1523 **************************/
1525 /* COULOMB ELECTROSTATICS */
1526 velec = _mm256_mul_pd(qq01,rinv01);
1527 felec = _mm256_mul_pd(velec,rinvsq01);
1531 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1533 /* Calculate temporary vectorial force */
1534 tx = _mm256_mul_pd(fscal,dx01);
1535 ty = _mm256_mul_pd(fscal,dy01);
1536 tz = _mm256_mul_pd(fscal,dz01);
1538 /* Update vectorial force */
1539 fix0 = _mm256_add_pd(fix0,tx);
1540 fiy0 = _mm256_add_pd(fiy0,ty);
1541 fiz0 = _mm256_add_pd(fiz0,tz);
1543 fjx1 = _mm256_add_pd(fjx1,tx);
1544 fjy1 = _mm256_add_pd(fjy1,ty);
1545 fjz1 = _mm256_add_pd(fjz1,tz);
1547 /**************************
1548 * CALCULATE INTERACTIONS *
1549 **************************/
1551 /* COULOMB ELECTROSTATICS */
1552 velec = _mm256_mul_pd(qq02,rinv02);
1553 felec = _mm256_mul_pd(velec,rinvsq02);
1557 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1559 /* Calculate temporary vectorial force */
1560 tx = _mm256_mul_pd(fscal,dx02);
1561 ty = _mm256_mul_pd(fscal,dy02);
1562 tz = _mm256_mul_pd(fscal,dz02);
1564 /* Update vectorial force */
1565 fix0 = _mm256_add_pd(fix0,tx);
1566 fiy0 = _mm256_add_pd(fiy0,ty);
1567 fiz0 = _mm256_add_pd(fiz0,tz);
1569 fjx2 = _mm256_add_pd(fjx2,tx);
1570 fjy2 = _mm256_add_pd(fjy2,ty);
1571 fjz2 = _mm256_add_pd(fjz2,tz);
1573 /**************************
1574 * CALCULATE INTERACTIONS *
1575 **************************/
1577 /* COULOMB ELECTROSTATICS */
1578 velec = _mm256_mul_pd(qq10,rinv10);
1579 felec = _mm256_mul_pd(velec,rinvsq10);
1583 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1585 /* Calculate temporary vectorial force */
1586 tx = _mm256_mul_pd(fscal,dx10);
1587 ty = _mm256_mul_pd(fscal,dy10);
1588 tz = _mm256_mul_pd(fscal,dz10);
1590 /* Update vectorial force */
1591 fix1 = _mm256_add_pd(fix1,tx);
1592 fiy1 = _mm256_add_pd(fiy1,ty);
1593 fiz1 = _mm256_add_pd(fiz1,tz);
1595 fjx0 = _mm256_add_pd(fjx0,tx);
1596 fjy0 = _mm256_add_pd(fjy0,ty);
1597 fjz0 = _mm256_add_pd(fjz0,tz);
1599 /**************************
1600 * CALCULATE INTERACTIONS *
1601 **************************/
1603 /* COULOMB ELECTROSTATICS */
1604 velec = _mm256_mul_pd(qq11,rinv11);
1605 felec = _mm256_mul_pd(velec,rinvsq11);
1609 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1611 /* Calculate temporary vectorial force */
1612 tx = _mm256_mul_pd(fscal,dx11);
1613 ty = _mm256_mul_pd(fscal,dy11);
1614 tz = _mm256_mul_pd(fscal,dz11);
1616 /* Update vectorial force */
1617 fix1 = _mm256_add_pd(fix1,tx);
1618 fiy1 = _mm256_add_pd(fiy1,ty);
1619 fiz1 = _mm256_add_pd(fiz1,tz);
1621 fjx1 = _mm256_add_pd(fjx1,tx);
1622 fjy1 = _mm256_add_pd(fjy1,ty);
1623 fjz1 = _mm256_add_pd(fjz1,tz);
1625 /**************************
1626 * CALCULATE INTERACTIONS *
1627 **************************/
1629 /* COULOMB ELECTROSTATICS */
1630 velec = _mm256_mul_pd(qq12,rinv12);
1631 felec = _mm256_mul_pd(velec,rinvsq12);
1635 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1637 /* Calculate temporary vectorial force */
1638 tx = _mm256_mul_pd(fscal,dx12);
1639 ty = _mm256_mul_pd(fscal,dy12);
1640 tz = _mm256_mul_pd(fscal,dz12);
1642 /* Update vectorial force */
1643 fix1 = _mm256_add_pd(fix1,tx);
1644 fiy1 = _mm256_add_pd(fiy1,ty);
1645 fiz1 = _mm256_add_pd(fiz1,tz);
1647 fjx2 = _mm256_add_pd(fjx2,tx);
1648 fjy2 = _mm256_add_pd(fjy2,ty);
1649 fjz2 = _mm256_add_pd(fjz2,tz);
1651 /**************************
1652 * CALCULATE INTERACTIONS *
1653 **************************/
1655 /* COULOMB ELECTROSTATICS */
1656 velec = _mm256_mul_pd(qq20,rinv20);
1657 felec = _mm256_mul_pd(velec,rinvsq20);
1661 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1663 /* Calculate temporary vectorial force */
1664 tx = _mm256_mul_pd(fscal,dx20);
1665 ty = _mm256_mul_pd(fscal,dy20);
1666 tz = _mm256_mul_pd(fscal,dz20);
1668 /* Update vectorial force */
1669 fix2 = _mm256_add_pd(fix2,tx);
1670 fiy2 = _mm256_add_pd(fiy2,ty);
1671 fiz2 = _mm256_add_pd(fiz2,tz);
1673 fjx0 = _mm256_add_pd(fjx0,tx);
1674 fjy0 = _mm256_add_pd(fjy0,ty);
1675 fjz0 = _mm256_add_pd(fjz0,tz);
1677 /**************************
1678 * CALCULATE INTERACTIONS *
1679 **************************/
1681 /* COULOMB ELECTROSTATICS */
1682 velec = _mm256_mul_pd(qq21,rinv21);
1683 felec = _mm256_mul_pd(velec,rinvsq21);
1687 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1689 /* Calculate temporary vectorial force */
1690 tx = _mm256_mul_pd(fscal,dx21);
1691 ty = _mm256_mul_pd(fscal,dy21);
1692 tz = _mm256_mul_pd(fscal,dz21);
1694 /* Update vectorial force */
1695 fix2 = _mm256_add_pd(fix2,tx);
1696 fiy2 = _mm256_add_pd(fiy2,ty);
1697 fiz2 = _mm256_add_pd(fiz2,tz);
1699 fjx1 = _mm256_add_pd(fjx1,tx);
1700 fjy1 = _mm256_add_pd(fjy1,ty);
1701 fjz1 = _mm256_add_pd(fjz1,tz);
1703 /**************************
1704 * CALCULATE INTERACTIONS *
1705 **************************/
1707 /* COULOMB ELECTROSTATICS */
1708 velec = _mm256_mul_pd(qq22,rinv22);
1709 felec = _mm256_mul_pd(velec,rinvsq22);
1713 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1715 /* Calculate temporary vectorial force */
1716 tx = _mm256_mul_pd(fscal,dx22);
1717 ty = _mm256_mul_pd(fscal,dy22);
1718 tz = _mm256_mul_pd(fscal,dz22);
1720 /* Update vectorial force */
1721 fix2 = _mm256_add_pd(fix2,tx);
1722 fiy2 = _mm256_add_pd(fiy2,ty);
1723 fiz2 = _mm256_add_pd(fiz2,tz);
1725 fjx2 = _mm256_add_pd(fjx2,tx);
1726 fjy2 = _mm256_add_pd(fjy2,ty);
1727 fjz2 = _mm256_add_pd(fjz2,tz);
1729 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1730 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1731 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1732 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1734 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1735 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1737 /* Inner loop uses 234 flops */
1740 /* End of innermost loop */
1742 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1743 f+i_coord_offset,fshift+i_shift_offset);
1745 /* Increment number of inner iterations */
1746 inneriter += j_index_end - j_index_start;
1748 /* Outer loop uses 18 flops */
1751 /* Increment number of outer iterations */
1754 /* Update outer/inner flops */
1756 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*234);