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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_ElecCoul_VdwLJ_GeomW3W3_VF_avx_256_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_VdwLJ_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;
112 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
115 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
116 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
117 __m256 dummy_mask,cutoff_mask;
118 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
119 __m256 one = _mm256_set1_ps(1.0);
120 __m256 two = _mm256_set1_ps(2.0);
126 jindex = nlist->jindex;
128 shiftidx = nlist->shift;
130 shiftvec = fr->shift_vec[0];
131 fshift = fr->fshift[0];
132 facel = _mm256_set1_ps(fr->epsfac);
133 charge = mdatoms->chargeA;
134 nvdwtype = fr->ntype;
136 vdwtype = mdatoms->typeA;
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
141 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
142 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
143 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
145 jq0 = _mm256_set1_ps(charge[inr+0]);
146 jq1 = _mm256_set1_ps(charge[inr+1]);
147 jq2 = _mm256_set1_ps(charge[inr+2]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 qq00 = _mm256_mul_ps(iq0,jq0);
150 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
151 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
152 qq01 = _mm256_mul_ps(iq0,jq1);
153 qq02 = _mm256_mul_ps(iq0,jq2);
154 qq10 = _mm256_mul_ps(iq1,jq0);
155 qq11 = _mm256_mul_ps(iq1,jq1);
156 qq12 = _mm256_mul_ps(iq1,jq2);
157 qq20 = _mm256_mul_ps(iq2,jq0);
158 qq21 = _mm256_mul_ps(iq2,jq1);
159 qq22 = _mm256_mul_ps(iq2,jq2);
161 /* Avoid stupid compiler warnings */
162 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
175 for(iidx=0;iidx<4*DIM;iidx++)
180 /* Start outer loop over neighborlists */
181 for(iidx=0; iidx<nri; iidx++)
183 /* Load shift vector for this list */
184 i_shift_offset = DIM*shiftidx[iidx];
186 /* Load limits for loop over neighbors */
187 j_index_start = jindex[iidx];
188 j_index_end = jindex[iidx+1];
190 /* Get outer coordinate index */
192 i_coord_offset = DIM*inr;
194 /* Load i particle coords and add shift vector */
195 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
196 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
198 fix0 = _mm256_setzero_ps();
199 fiy0 = _mm256_setzero_ps();
200 fiz0 = _mm256_setzero_ps();
201 fix1 = _mm256_setzero_ps();
202 fiy1 = _mm256_setzero_ps();
203 fiz1 = _mm256_setzero_ps();
204 fix2 = _mm256_setzero_ps();
205 fiy2 = _mm256_setzero_ps();
206 fiz2 = _mm256_setzero_ps();
208 /* Reset potential sums */
209 velecsum = _mm256_setzero_ps();
210 vvdwsum = _mm256_setzero_ps();
212 /* Start inner kernel loop */
213 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
216 /* Get j neighbor index, and coordinate index */
225 j_coord_offsetA = DIM*jnrA;
226 j_coord_offsetB = DIM*jnrB;
227 j_coord_offsetC = DIM*jnrC;
228 j_coord_offsetD = DIM*jnrD;
229 j_coord_offsetE = DIM*jnrE;
230 j_coord_offsetF = DIM*jnrF;
231 j_coord_offsetG = DIM*jnrG;
232 j_coord_offsetH = DIM*jnrH;
234 /* load j atom coordinates */
235 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
236 x+j_coord_offsetC,x+j_coord_offsetD,
237 x+j_coord_offsetE,x+j_coord_offsetF,
238 x+j_coord_offsetG,x+j_coord_offsetH,
239 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
241 /* Calculate displacement vector */
242 dx00 = _mm256_sub_ps(ix0,jx0);
243 dy00 = _mm256_sub_ps(iy0,jy0);
244 dz00 = _mm256_sub_ps(iz0,jz0);
245 dx01 = _mm256_sub_ps(ix0,jx1);
246 dy01 = _mm256_sub_ps(iy0,jy1);
247 dz01 = _mm256_sub_ps(iz0,jz1);
248 dx02 = _mm256_sub_ps(ix0,jx2);
249 dy02 = _mm256_sub_ps(iy0,jy2);
250 dz02 = _mm256_sub_ps(iz0,jz2);
251 dx10 = _mm256_sub_ps(ix1,jx0);
252 dy10 = _mm256_sub_ps(iy1,jy0);
253 dz10 = _mm256_sub_ps(iz1,jz0);
254 dx11 = _mm256_sub_ps(ix1,jx1);
255 dy11 = _mm256_sub_ps(iy1,jy1);
256 dz11 = _mm256_sub_ps(iz1,jz1);
257 dx12 = _mm256_sub_ps(ix1,jx2);
258 dy12 = _mm256_sub_ps(iy1,jy2);
259 dz12 = _mm256_sub_ps(iz1,jz2);
260 dx20 = _mm256_sub_ps(ix2,jx0);
261 dy20 = _mm256_sub_ps(iy2,jy0);
262 dz20 = _mm256_sub_ps(iz2,jz0);
263 dx21 = _mm256_sub_ps(ix2,jx1);
264 dy21 = _mm256_sub_ps(iy2,jy1);
265 dz21 = _mm256_sub_ps(iz2,jz1);
266 dx22 = _mm256_sub_ps(ix2,jx2);
267 dy22 = _mm256_sub_ps(iy2,jy2);
268 dz22 = _mm256_sub_ps(iz2,jz2);
270 /* Calculate squared distance and things based on it */
271 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
272 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
273 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
274 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
275 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
276 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
277 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
278 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
279 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
281 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
282 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
283 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
284 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
285 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
286 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
287 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
288 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
289 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
291 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
292 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
293 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
294 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
295 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
296 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
297 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
298 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
299 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
301 fjx0 = _mm256_setzero_ps();
302 fjy0 = _mm256_setzero_ps();
303 fjz0 = _mm256_setzero_ps();
304 fjx1 = _mm256_setzero_ps();
305 fjy1 = _mm256_setzero_ps();
306 fjz1 = _mm256_setzero_ps();
307 fjx2 = _mm256_setzero_ps();
308 fjy2 = _mm256_setzero_ps();
309 fjz2 = _mm256_setzero_ps();
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 /* COULOMB ELECTROSTATICS */
316 velec = _mm256_mul_ps(qq00,rinv00);
317 felec = _mm256_mul_ps(velec,rinvsq00);
319 /* LENNARD-JONES DISPERSION/REPULSION */
321 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
322 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
323 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
324 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
325 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 velecsum = _mm256_add_ps(velecsum,velec);
329 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
331 fscal = _mm256_add_ps(felec,fvdw);
333 /* Calculate temporary vectorial force */
334 tx = _mm256_mul_ps(fscal,dx00);
335 ty = _mm256_mul_ps(fscal,dy00);
336 tz = _mm256_mul_ps(fscal,dz00);
338 /* Update vectorial force */
339 fix0 = _mm256_add_ps(fix0,tx);
340 fiy0 = _mm256_add_ps(fiy0,ty);
341 fiz0 = _mm256_add_ps(fiz0,tz);
343 fjx0 = _mm256_add_ps(fjx0,tx);
344 fjy0 = _mm256_add_ps(fjy0,ty);
345 fjz0 = _mm256_add_ps(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 /* COULOMB ELECTROSTATICS */
352 velec = _mm256_mul_ps(qq01,rinv01);
353 felec = _mm256_mul_ps(velec,rinvsq01);
355 /* Update potential sum for this i atom from the interaction with this j atom. */
356 velecsum = _mm256_add_ps(velecsum,velec);
360 /* Calculate temporary vectorial force */
361 tx = _mm256_mul_ps(fscal,dx01);
362 ty = _mm256_mul_ps(fscal,dy01);
363 tz = _mm256_mul_ps(fscal,dz01);
365 /* Update vectorial force */
366 fix0 = _mm256_add_ps(fix0,tx);
367 fiy0 = _mm256_add_ps(fiy0,ty);
368 fiz0 = _mm256_add_ps(fiz0,tz);
370 fjx1 = _mm256_add_ps(fjx1,tx);
371 fjy1 = _mm256_add_ps(fjy1,ty);
372 fjz1 = _mm256_add_ps(fjz1,tz);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 /* COULOMB ELECTROSTATICS */
379 velec = _mm256_mul_ps(qq02,rinv02);
380 felec = _mm256_mul_ps(velec,rinvsq02);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velecsum = _mm256_add_ps(velecsum,velec);
387 /* Calculate temporary vectorial force */
388 tx = _mm256_mul_ps(fscal,dx02);
389 ty = _mm256_mul_ps(fscal,dy02);
390 tz = _mm256_mul_ps(fscal,dz02);
392 /* Update vectorial force */
393 fix0 = _mm256_add_ps(fix0,tx);
394 fiy0 = _mm256_add_ps(fiy0,ty);
395 fiz0 = _mm256_add_ps(fiz0,tz);
397 fjx2 = _mm256_add_ps(fjx2,tx);
398 fjy2 = _mm256_add_ps(fjy2,ty);
399 fjz2 = _mm256_add_ps(fjz2,tz);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 /* COULOMB ELECTROSTATICS */
406 velec = _mm256_mul_ps(qq10,rinv10);
407 felec = _mm256_mul_ps(velec,rinvsq10);
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velecsum = _mm256_add_ps(velecsum,velec);
414 /* Calculate temporary vectorial force */
415 tx = _mm256_mul_ps(fscal,dx10);
416 ty = _mm256_mul_ps(fscal,dy10);
417 tz = _mm256_mul_ps(fscal,dz10);
419 /* Update vectorial force */
420 fix1 = _mm256_add_ps(fix1,tx);
421 fiy1 = _mm256_add_ps(fiy1,ty);
422 fiz1 = _mm256_add_ps(fiz1,tz);
424 fjx0 = _mm256_add_ps(fjx0,tx);
425 fjy0 = _mm256_add_ps(fjy0,ty);
426 fjz0 = _mm256_add_ps(fjz0,tz);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 /* COULOMB ELECTROSTATICS */
433 velec = _mm256_mul_ps(qq11,rinv11);
434 felec = _mm256_mul_ps(velec,rinvsq11);
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velecsum = _mm256_add_ps(velecsum,velec);
441 /* Calculate temporary vectorial force */
442 tx = _mm256_mul_ps(fscal,dx11);
443 ty = _mm256_mul_ps(fscal,dy11);
444 tz = _mm256_mul_ps(fscal,dz11);
446 /* Update vectorial force */
447 fix1 = _mm256_add_ps(fix1,tx);
448 fiy1 = _mm256_add_ps(fiy1,ty);
449 fiz1 = _mm256_add_ps(fiz1,tz);
451 fjx1 = _mm256_add_ps(fjx1,tx);
452 fjy1 = _mm256_add_ps(fjy1,ty);
453 fjz1 = _mm256_add_ps(fjz1,tz);
455 /**************************
456 * CALCULATE INTERACTIONS *
457 **************************/
459 /* COULOMB ELECTROSTATICS */
460 velec = _mm256_mul_ps(qq12,rinv12);
461 felec = _mm256_mul_ps(velec,rinvsq12);
463 /* Update potential sum for this i atom from the interaction with this j atom. */
464 velecsum = _mm256_add_ps(velecsum,velec);
468 /* Calculate temporary vectorial force */
469 tx = _mm256_mul_ps(fscal,dx12);
470 ty = _mm256_mul_ps(fscal,dy12);
471 tz = _mm256_mul_ps(fscal,dz12);
473 /* Update vectorial force */
474 fix1 = _mm256_add_ps(fix1,tx);
475 fiy1 = _mm256_add_ps(fiy1,ty);
476 fiz1 = _mm256_add_ps(fiz1,tz);
478 fjx2 = _mm256_add_ps(fjx2,tx);
479 fjy2 = _mm256_add_ps(fjy2,ty);
480 fjz2 = _mm256_add_ps(fjz2,tz);
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 /* COULOMB ELECTROSTATICS */
487 velec = _mm256_mul_ps(qq20,rinv20);
488 felec = _mm256_mul_ps(velec,rinvsq20);
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velecsum = _mm256_add_ps(velecsum,velec);
495 /* Calculate temporary vectorial force */
496 tx = _mm256_mul_ps(fscal,dx20);
497 ty = _mm256_mul_ps(fscal,dy20);
498 tz = _mm256_mul_ps(fscal,dz20);
500 /* Update vectorial force */
501 fix2 = _mm256_add_ps(fix2,tx);
502 fiy2 = _mm256_add_ps(fiy2,ty);
503 fiz2 = _mm256_add_ps(fiz2,tz);
505 fjx0 = _mm256_add_ps(fjx0,tx);
506 fjy0 = _mm256_add_ps(fjy0,ty);
507 fjz0 = _mm256_add_ps(fjz0,tz);
509 /**************************
510 * CALCULATE INTERACTIONS *
511 **************************/
513 /* COULOMB ELECTROSTATICS */
514 velec = _mm256_mul_ps(qq21,rinv21);
515 felec = _mm256_mul_ps(velec,rinvsq21);
517 /* Update potential sum for this i atom from the interaction with this j atom. */
518 velecsum = _mm256_add_ps(velecsum,velec);
522 /* Calculate temporary vectorial force */
523 tx = _mm256_mul_ps(fscal,dx21);
524 ty = _mm256_mul_ps(fscal,dy21);
525 tz = _mm256_mul_ps(fscal,dz21);
527 /* Update vectorial force */
528 fix2 = _mm256_add_ps(fix2,tx);
529 fiy2 = _mm256_add_ps(fiy2,ty);
530 fiz2 = _mm256_add_ps(fiz2,tz);
532 fjx1 = _mm256_add_ps(fjx1,tx);
533 fjy1 = _mm256_add_ps(fjy1,ty);
534 fjz1 = _mm256_add_ps(fjz1,tz);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 /* COULOMB ELECTROSTATICS */
541 velec = _mm256_mul_ps(qq22,rinv22);
542 felec = _mm256_mul_ps(velec,rinvsq22);
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velecsum = _mm256_add_ps(velecsum,velec);
549 /* Calculate temporary vectorial force */
550 tx = _mm256_mul_ps(fscal,dx22);
551 ty = _mm256_mul_ps(fscal,dy22);
552 tz = _mm256_mul_ps(fscal,dz22);
554 /* Update vectorial force */
555 fix2 = _mm256_add_ps(fix2,tx);
556 fiy2 = _mm256_add_ps(fiy2,ty);
557 fiz2 = _mm256_add_ps(fiz2,tz);
559 fjx2 = _mm256_add_ps(fjx2,tx);
560 fjy2 = _mm256_add_ps(fjy2,ty);
561 fjz2 = _mm256_add_ps(fjz2,tz);
563 fjptrA = f+j_coord_offsetA;
564 fjptrB = f+j_coord_offsetB;
565 fjptrC = f+j_coord_offsetC;
566 fjptrD = f+j_coord_offsetD;
567 fjptrE = f+j_coord_offsetE;
568 fjptrF = f+j_coord_offsetF;
569 fjptrG = f+j_coord_offsetG;
570 fjptrH = f+j_coord_offsetH;
572 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
573 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
575 /* Inner loop uses 255 flops */
581 /* Get j neighbor index, and coordinate index */
582 jnrlistA = jjnr[jidx];
583 jnrlistB = jjnr[jidx+1];
584 jnrlistC = jjnr[jidx+2];
585 jnrlistD = jjnr[jidx+3];
586 jnrlistE = jjnr[jidx+4];
587 jnrlistF = jjnr[jidx+5];
588 jnrlistG = jjnr[jidx+6];
589 jnrlistH = jjnr[jidx+7];
590 /* Sign of each element will be negative for non-real atoms.
591 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
592 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
594 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
595 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
597 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
598 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
599 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
600 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
601 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
602 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
603 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
604 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
605 j_coord_offsetA = DIM*jnrA;
606 j_coord_offsetB = DIM*jnrB;
607 j_coord_offsetC = DIM*jnrC;
608 j_coord_offsetD = DIM*jnrD;
609 j_coord_offsetE = DIM*jnrE;
610 j_coord_offsetF = DIM*jnrF;
611 j_coord_offsetG = DIM*jnrG;
612 j_coord_offsetH = DIM*jnrH;
614 /* load j atom coordinates */
615 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
616 x+j_coord_offsetC,x+j_coord_offsetD,
617 x+j_coord_offsetE,x+j_coord_offsetF,
618 x+j_coord_offsetG,x+j_coord_offsetH,
619 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
621 /* Calculate displacement vector */
622 dx00 = _mm256_sub_ps(ix0,jx0);
623 dy00 = _mm256_sub_ps(iy0,jy0);
624 dz00 = _mm256_sub_ps(iz0,jz0);
625 dx01 = _mm256_sub_ps(ix0,jx1);
626 dy01 = _mm256_sub_ps(iy0,jy1);
627 dz01 = _mm256_sub_ps(iz0,jz1);
628 dx02 = _mm256_sub_ps(ix0,jx2);
629 dy02 = _mm256_sub_ps(iy0,jy2);
630 dz02 = _mm256_sub_ps(iz0,jz2);
631 dx10 = _mm256_sub_ps(ix1,jx0);
632 dy10 = _mm256_sub_ps(iy1,jy0);
633 dz10 = _mm256_sub_ps(iz1,jz0);
634 dx11 = _mm256_sub_ps(ix1,jx1);
635 dy11 = _mm256_sub_ps(iy1,jy1);
636 dz11 = _mm256_sub_ps(iz1,jz1);
637 dx12 = _mm256_sub_ps(ix1,jx2);
638 dy12 = _mm256_sub_ps(iy1,jy2);
639 dz12 = _mm256_sub_ps(iz1,jz2);
640 dx20 = _mm256_sub_ps(ix2,jx0);
641 dy20 = _mm256_sub_ps(iy2,jy0);
642 dz20 = _mm256_sub_ps(iz2,jz0);
643 dx21 = _mm256_sub_ps(ix2,jx1);
644 dy21 = _mm256_sub_ps(iy2,jy1);
645 dz21 = _mm256_sub_ps(iz2,jz1);
646 dx22 = _mm256_sub_ps(ix2,jx2);
647 dy22 = _mm256_sub_ps(iy2,jy2);
648 dz22 = _mm256_sub_ps(iz2,jz2);
650 /* Calculate squared distance and things based on it */
651 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
652 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
653 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
654 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
655 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
656 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
657 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
658 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
659 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
661 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
662 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
663 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
664 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
665 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
666 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
667 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
668 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
669 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
671 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
672 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
673 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
674 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
675 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
676 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
677 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
678 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
679 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
681 fjx0 = _mm256_setzero_ps();
682 fjy0 = _mm256_setzero_ps();
683 fjz0 = _mm256_setzero_ps();
684 fjx1 = _mm256_setzero_ps();
685 fjy1 = _mm256_setzero_ps();
686 fjz1 = _mm256_setzero_ps();
687 fjx2 = _mm256_setzero_ps();
688 fjy2 = _mm256_setzero_ps();
689 fjz2 = _mm256_setzero_ps();
691 /**************************
692 * CALCULATE INTERACTIONS *
693 **************************/
695 /* COULOMB ELECTROSTATICS */
696 velec = _mm256_mul_ps(qq00,rinv00);
697 felec = _mm256_mul_ps(velec,rinvsq00);
699 /* LENNARD-JONES DISPERSION/REPULSION */
701 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
702 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
703 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
704 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
705 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _mm256_andnot_ps(dummy_mask,velec);
709 velecsum = _mm256_add_ps(velecsum,velec);
710 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
711 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
713 fscal = _mm256_add_ps(felec,fvdw);
715 fscal = _mm256_andnot_ps(dummy_mask,fscal);
717 /* Calculate temporary vectorial force */
718 tx = _mm256_mul_ps(fscal,dx00);
719 ty = _mm256_mul_ps(fscal,dy00);
720 tz = _mm256_mul_ps(fscal,dz00);
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 fjx0 = _mm256_add_ps(fjx0,tx);
728 fjy0 = _mm256_add_ps(fjy0,ty);
729 fjz0 = _mm256_add_ps(fjz0,tz);
731 /**************************
732 * CALCULATE INTERACTIONS *
733 **************************/
735 /* COULOMB ELECTROSTATICS */
736 velec = _mm256_mul_ps(qq01,rinv01);
737 felec = _mm256_mul_ps(velec,rinvsq01);
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,dx01);
749 ty = _mm256_mul_ps(fscal,dy01);
750 tz = _mm256_mul_ps(fscal,dz01);
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 fjx1 = _mm256_add_ps(fjx1,tx);
758 fjy1 = _mm256_add_ps(fjy1,ty);
759 fjz1 = _mm256_add_ps(fjz1,tz);
761 /**************************
762 * CALCULATE INTERACTIONS *
763 **************************/
765 /* COULOMB ELECTROSTATICS */
766 velec = _mm256_mul_ps(qq02,rinv02);
767 felec = _mm256_mul_ps(velec,rinvsq02);
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,dx02);
779 ty = _mm256_mul_ps(fscal,dy02);
780 tz = _mm256_mul_ps(fscal,dz02);
782 /* Update vectorial force */
783 fix0 = _mm256_add_ps(fix0,tx);
784 fiy0 = _mm256_add_ps(fiy0,ty);
785 fiz0 = _mm256_add_ps(fiz0,tz);
787 fjx2 = _mm256_add_ps(fjx2,tx);
788 fjy2 = _mm256_add_ps(fjy2,ty);
789 fjz2 = _mm256_add_ps(fjz2,tz);
791 /**************************
792 * CALCULATE INTERACTIONS *
793 **************************/
795 /* COULOMB ELECTROSTATICS */
796 velec = _mm256_mul_ps(qq10,rinv10);
797 felec = _mm256_mul_ps(velec,rinvsq10);
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,dx10);
809 ty = _mm256_mul_ps(fscal,dy10);
810 tz = _mm256_mul_ps(fscal,dz10);
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 fjx0 = _mm256_add_ps(fjx0,tx);
818 fjy0 = _mm256_add_ps(fjy0,ty);
819 fjz0 = _mm256_add_ps(fjz0,tz);
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
825 /* COULOMB ELECTROSTATICS */
826 velec = _mm256_mul_ps(qq11,rinv11);
827 felec = _mm256_mul_ps(velec,rinvsq11);
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,dx11);
839 ty = _mm256_mul_ps(fscal,dy11);
840 tz = _mm256_mul_ps(fscal,dz11);
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 fjx1 = _mm256_add_ps(fjx1,tx);
848 fjy1 = _mm256_add_ps(fjy1,ty);
849 fjz1 = _mm256_add_ps(fjz1,tz);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 /* COULOMB ELECTROSTATICS */
856 velec = _mm256_mul_ps(qq12,rinv12);
857 felec = _mm256_mul_ps(velec,rinvsq12);
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,dx12);
869 ty = _mm256_mul_ps(fscal,dy12);
870 tz = _mm256_mul_ps(fscal,dz12);
872 /* Update vectorial force */
873 fix1 = _mm256_add_ps(fix1,tx);
874 fiy1 = _mm256_add_ps(fiy1,ty);
875 fiz1 = _mm256_add_ps(fiz1,tz);
877 fjx2 = _mm256_add_ps(fjx2,tx);
878 fjy2 = _mm256_add_ps(fjy2,ty);
879 fjz2 = _mm256_add_ps(fjz2,tz);
881 /**************************
882 * CALCULATE INTERACTIONS *
883 **************************/
885 /* COULOMB ELECTROSTATICS */
886 velec = _mm256_mul_ps(qq20,rinv20);
887 felec = _mm256_mul_ps(velec,rinvsq20);
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,dx20);
899 ty = _mm256_mul_ps(fscal,dy20);
900 tz = _mm256_mul_ps(fscal,dz20);
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 fjx0 = _mm256_add_ps(fjx0,tx);
908 fjy0 = _mm256_add_ps(fjy0,ty);
909 fjz0 = _mm256_add_ps(fjz0,tz);
911 /**************************
912 * CALCULATE INTERACTIONS *
913 **************************/
915 /* COULOMB ELECTROSTATICS */
916 velec = _mm256_mul_ps(qq21,rinv21);
917 felec = _mm256_mul_ps(velec,rinvsq21);
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,dx21);
929 ty = _mm256_mul_ps(fscal,dy21);
930 tz = _mm256_mul_ps(fscal,dz21);
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 fjx1 = _mm256_add_ps(fjx1,tx);
938 fjy1 = _mm256_add_ps(fjy1,ty);
939 fjz1 = _mm256_add_ps(fjz1,tz);
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
945 /* COULOMB ELECTROSTATICS */
946 velec = _mm256_mul_ps(qq22,rinv22);
947 felec = _mm256_mul_ps(velec,rinvsq22);
949 /* Update potential sum for this i atom from the interaction with this j atom. */
950 velec = _mm256_andnot_ps(dummy_mask,velec);
951 velecsum = _mm256_add_ps(velecsum,velec);
955 fscal = _mm256_andnot_ps(dummy_mask,fscal);
957 /* Calculate temporary vectorial force */
958 tx = _mm256_mul_ps(fscal,dx22);
959 ty = _mm256_mul_ps(fscal,dy22);
960 tz = _mm256_mul_ps(fscal,dz22);
962 /* Update vectorial force */
963 fix2 = _mm256_add_ps(fix2,tx);
964 fiy2 = _mm256_add_ps(fiy2,ty);
965 fiz2 = _mm256_add_ps(fiz2,tz);
967 fjx2 = _mm256_add_ps(fjx2,tx);
968 fjy2 = _mm256_add_ps(fjy2,ty);
969 fjz2 = _mm256_add_ps(fjz2,tz);
971 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
972 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
973 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
974 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
975 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
976 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
977 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
978 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
980 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
981 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
983 /* Inner loop uses 255 flops */
986 /* End of innermost loop */
988 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
989 f+i_coord_offset,fshift+i_shift_offset);
992 /* Update potential energies */
993 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
994 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
996 /* Increment number of inner iterations */
997 inneriter += j_index_end - j_index_start;
999 /* Outer loop uses 20 flops */
1002 /* Increment number of outer iterations */
1005 /* Update outer/inner flops */
1007 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*255);
1010 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_avx_256_single
1011 * Electrostatics interaction: Coulomb
1012 * VdW interaction: LennardJones
1013 * Geometry: Water3-Water3
1014 * Calculate force/pot: Force
1017 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_avx_256_single
1018 (t_nblist * gmx_restrict nlist,
1019 rvec * gmx_restrict xx,
1020 rvec * gmx_restrict ff,
1021 t_forcerec * gmx_restrict fr,
1022 t_mdatoms * gmx_restrict mdatoms,
1023 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1024 t_nrnb * gmx_restrict nrnb)
1026 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1027 * just 0 for non-waters.
1028 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1029 * jnr indices corresponding to data put in the four positions in the SIMD register.
1031 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1032 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1033 int jnrA,jnrB,jnrC,jnrD;
1034 int jnrE,jnrF,jnrG,jnrH;
1035 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1036 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1037 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1038 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1039 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1040 real rcutoff_scalar;
1041 real *shiftvec,*fshift,*x,*f;
1042 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1043 real scratch[4*DIM];
1044 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1045 real * vdwioffsetptr0;
1046 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1047 real * vdwioffsetptr1;
1048 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1049 real * vdwioffsetptr2;
1050 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1051 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1052 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1053 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1054 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1055 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1056 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1057 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1058 __m256 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1059 __m256 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1060 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1061 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1062 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1063 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1064 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1065 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1066 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1069 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1072 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1073 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1074 __m256 dummy_mask,cutoff_mask;
1075 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1076 __m256 one = _mm256_set1_ps(1.0);
1077 __m256 two = _mm256_set1_ps(2.0);
1083 jindex = nlist->jindex;
1085 shiftidx = nlist->shift;
1087 shiftvec = fr->shift_vec[0];
1088 fshift = fr->fshift[0];
1089 facel = _mm256_set1_ps(fr->epsfac);
1090 charge = mdatoms->chargeA;
1091 nvdwtype = fr->ntype;
1092 vdwparam = fr->nbfp;
1093 vdwtype = mdatoms->typeA;
1095 /* Setup water-specific parameters */
1096 inr = nlist->iinr[0];
1097 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
1098 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1099 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1100 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1102 jq0 = _mm256_set1_ps(charge[inr+0]);
1103 jq1 = _mm256_set1_ps(charge[inr+1]);
1104 jq2 = _mm256_set1_ps(charge[inr+2]);
1105 vdwjidx0A = 2*vdwtype[inr+0];
1106 qq00 = _mm256_mul_ps(iq0,jq0);
1107 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1108 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1109 qq01 = _mm256_mul_ps(iq0,jq1);
1110 qq02 = _mm256_mul_ps(iq0,jq2);
1111 qq10 = _mm256_mul_ps(iq1,jq0);
1112 qq11 = _mm256_mul_ps(iq1,jq1);
1113 qq12 = _mm256_mul_ps(iq1,jq2);
1114 qq20 = _mm256_mul_ps(iq2,jq0);
1115 qq21 = _mm256_mul_ps(iq2,jq1);
1116 qq22 = _mm256_mul_ps(iq2,jq2);
1118 /* Avoid stupid compiler warnings */
1119 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1120 j_coord_offsetA = 0;
1121 j_coord_offsetB = 0;
1122 j_coord_offsetC = 0;
1123 j_coord_offsetD = 0;
1124 j_coord_offsetE = 0;
1125 j_coord_offsetF = 0;
1126 j_coord_offsetG = 0;
1127 j_coord_offsetH = 0;
1132 for(iidx=0;iidx<4*DIM;iidx++)
1134 scratch[iidx] = 0.0;
1137 /* Start outer loop over neighborlists */
1138 for(iidx=0; iidx<nri; iidx++)
1140 /* Load shift vector for this list */
1141 i_shift_offset = DIM*shiftidx[iidx];
1143 /* Load limits for loop over neighbors */
1144 j_index_start = jindex[iidx];
1145 j_index_end = jindex[iidx+1];
1147 /* Get outer coordinate index */
1149 i_coord_offset = DIM*inr;
1151 /* Load i particle coords and add shift vector */
1152 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1153 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1155 fix0 = _mm256_setzero_ps();
1156 fiy0 = _mm256_setzero_ps();
1157 fiz0 = _mm256_setzero_ps();
1158 fix1 = _mm256_setzero_ps();
1159 fiy1 = _mm256_setzero_ps();
1160 fiz1 = _mm256_setzero_ps();
1161 fix2 = _mm256_setzero_ps();
1162 fiy2 = _mm256_setzero_ps();
1163 fiz2 = _mm256_setzero_ps();
1165 /* Start inner kernel loop */
1166 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1169 /* Get j neighbor index, and coordinate index */
1171 jnrB = jjnr[jidx+1];
1172 jnrC = jjnr[jidx+2];
1173 jnrD = jjnr[jidx+3];
1174 jnrE = jjnr[jidx+4];
1175 jnrF = jjnr[jidx+5];
1176 jnrG = jjnr[jidx+6];
1177 jnrH = jjnr[jidx+7];
1178 j_coord_offsetA = DIM*jnrA;
1179 j_coord_offsetB = DIM*jnrB;
1180 j_coord_offsetC = DIM*jnrC;
1181 j_coord_offsetD = DIM*jnrD;
1182 j_coord_offsetE = DIM*jnrE;
1183 j_coord_offsetF = DIM*jnrF;
1184 j_coord_offsetG = DIM*jnrG;
1185 j_coord_offsetH = DIM*jnrH;
1187 /* load j atom coordinates */
1188 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1189 x+j_coord_offsetC,x+j_coord_offsetD,
1190 x+j_coord_offsetE,x+j_coord_offsetF,
1191 x+j_coord_offsetG,x+j_coord_offsetH,
1192 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1194 /* Calculate displacement vector */
1195 dx00 = _mm256_sub_ps(ix0,jx0);
1196 dy00 = _mm256_sub_ps(iy0,jy0);
1197 dz00 = _mm256_sub_ps(iz0,jz0);
1198 dx01 = _mm256_sub_ps(ix0,jx1);
1199 dy01 = _mm256_sub_ps(iy0,jy1);
1200 dz01 = _mm256_sub_ps(iz0,jz1);
1201 dx02 = _mm256_sub_ps(ix0,jx2);
1202 dy02 = _mm256_sub_ps(iy0,jy2);
1203 dz02 = _mm256_sub_ps(iz0,jz2);
1204 dx10 = _mm256_sub_ps(ix1,jx0);
1205 dy10 = _mm256_sub_ps(iy1,jy0);
1206 dz10 = _mm256_sub_ps(iz1,jz0);
1207 dx11 = _mm256_sub_ps(ix1,jx1);
1208 dy11 = _mm256_sub_ps(iy1,jy1);
1209 dz11 = _mm256_sub_ps(iz1,jz1);
1210 dx12 = _mm256_sub_ps(ix1,jx2);
1211 dy12 = _mm256_sub_ps(iy1,jy2);
1212 dz12 = _mm256_sub_ps(iz1,jz2);
1213 dx20 = _mm256_sub_ps(ix2,jx0);
1214 dy20 = _mm256_sub_ps(iy2,jy0);
1215 dz20 = _mm256_sub_ps(iz2,jz0);
1216 dx21 = _mm256_sub_ps(ix2,jx1);
1217 dy21 = _mm256_sub_ps(iy2,jy1);
1218 dz21 = _mm256_sub_ps(iz2,jz1);
1219 dx22 = _mm256_sub_ps(ix2,jx2);
1220 dy22 = _mm256_sub_ps(iy2,jy2);
1221 dz22 = _mm256_sub_ps(iz2,jz2);
1223 /* Calculate squared distance and things based on it */
1224 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1225 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1226 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1227 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1228 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1229 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1230 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1231 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1232 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1234 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1235 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
1236 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
1237 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1238 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1239 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1240 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1241 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1242 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1244 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1245 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
1246 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
1247 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1248 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1249 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1250 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1251 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1252 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1254 fjx0 = _mm256_setzero_ps();
1255 fjy0 = _mm256_setzero_ps();
1256 fjz0 = _mm256_setzero_ps();
1257 fjx1 = _mm256_setzero_ps();
1258 fjy1 = _mm256_setzero_ps();
1259 fjz1 = _mm256_setzero_ps();
1260 fjx2 = _mm256_setzero_ps();
1261 fjy2 = _mm256_setzero_ps();
1262 fjz2 = _mm256_setzero_ps();
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 /* COULOMB ELECTROSTATICS */
1269 velec = _mm256_mul_ps(qq00,rinv00);
1270 felec = _mm256_mul_ps(velec,rinvsq00);
1272 /* LENNARD-JONES DISPERSION/REPULSION */
1274 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1275 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1277 fscal = _mm256_add_ps(felec,fvdw);
1279 /* Calculate temporary vectorial force */
1280 tx = _mm256_mul_ps(fscal,dx00);
1281 ty = _mm256_mul_ps(fscal,dy00);
1282 tz = _mm256_mul_ps(fscal,dz00);
1284 /* Update vectorial force */
1285 fix0 = _mm256_add_ps(fix0,tx);
1286 fiy0 = _mm256_add_ps(fiy0,ty);
1287 fiz0 = _mm256_add_ps(fiz0,tz);
1289 fjx0 = _mm256_add_ps(fjx0,tx);
1290 fjy0 = _mm256_add_ps(fjy0,ty);
1291 fjz0 = _mm256_add_ps(fjz0,tz);
1293 /**************************
1294 * CALCULATE INTERACTIONS *
1295 **************************/
1297 /* COULOMB ELECTROSTATICS */
1298 velec = _mm256_mul_ps(qq01,rinv01);
1299 felec = _mm256_mul_ps(velec,rinvsq01);
1303 /* Calculate temporary vectorial force */
1304 tx = _mm256_mul_ps(fscal,dx01);
1305 ty = _mm256_mul_ps(fscal,dy01);
1306 tz = _mm256_mul_ps(fscal,dz01);
1308 /* Update vectorial force */
1309 fix0 = _mm256_add_ps(fix0,tx);
1310 fiy0 = _mm256_add_ps(fiy0,ty);
1311 fiz0 = _mm256_add_ps(fiz0,tz);
1313 fjx1 = _mm256_add_ps(fjx1,tx);
1314 fjy1 = _mm256_add_ps(fjy1,ty);
1315 fjz1 = _mm256_add_ps(fjz1,tz);
1317 /**************************
1318 * CALCULATE INTERACTIONS *
1319 **************************/
1321 /* COULOMB ELECTROSTATICS */
1322 velec = _mm256_mul_ps(qq02,rinv02);
1323 felec = _mm256_mul_ps(velec,rinvsq02);
1327 /* Calculate temporary vectorial force */
1328 tx = _mm256_mul_ps(fscal,dx02);
1329 ty = _mm256_mul_ps(fscal,dy02);
1330 tz = _mm256_mul_ps(fscal,dz02);
1332 /* Update vectorial force */
1333 fix0 = _mm256_add_ps(fix0,tx);
1334 fiy0 = _mm256_add_ps(fiy0,ty);
1335 fiz0 = _mm256_add_ps(fiz0,tz);
1337 fjx2 = _mm256_add_ps(fjx2,tx);
1338 fjy2 = _mm256_add_ps(fjy2,ty);
1339 fjz2 = _mm256_add_ps(fjz2,tz);
1341 /**************************
1342 * CALCULATE INTERACTIONS *
1343 **************************/
1345 /* COULOMB ELECTROSTATICS */
1346 velec = _mm256_mul_ps(qq10,rinv10);
1347 felec = _mm256_mul_ps(velec,rinvsq10);
1351 /* Calculate temporary vectorial force */
1352 tx = _mm256_mul_ps(fscal,dx10);
1353 ty = _mm256_mul_ps(fscal,dy10);
1354 tz = _mm256_mul_ps(fscal,dz10);
1356 /* Update vectorial force */
1357 fix1 = _mm256_add_ps(fix1,tx);
1358 fiy1 = _mm256_add_ps(fiy1,ty);
1359 fiz1 = _mm256_add_ps(fiz1,tz);
1361 fjx0 = _mm256_add_ps(fjx0,tx);
1362 fjy0 = _mm256_add_ps(fjy0,ty);
1363 fjz0 = _mm256_add_ps(fjz0,tz);
1365 /**************************
1366 * CALCULATE INTERACTIONS *
1367 **************************/
1369 /* COULOMB ELECTROSTATICS */
1370 velec = _mm256_mul_ps(qq11,rinv11);
1371 felec = _mm256_mul_ps(velec,rinvsq11);
1375 /* Calculate temporary vectorial force */
1376 tx = _mm256_mul_ps(fscal,dx11);
1377 ty = _mm256_mul_ps(fscal,dy11);
1378 tz = _mm256_mul_ps(fscal,dz11);
1380 /* Update vectorial force */
1381 fix1 = _mm256_add_ps(fix1,tx);
1382 fiy1 = _mm256_add_ps(fiy1,ty);
1383 fiz1 = _mm256_add_ps(fiz1,tz);
1385 fjx1 = _mm256_add_ps(fjx1,tx);
1386 fjy1 = _mm256_add_ps(fjy1,ty);
1387 fjz1 = _mm256_add_ps(fjz1,tz);
1389 /**************************
1390 * CALCULATE INTERACTIONS *
1391 **************************/
1393 /* COULOMB ELECTROSTATICS */
1394 velec = _mm256_mul_ps(qq12,rinv12);
1395 felec = _mm256_mul_ps(velec,rinvsq12);
1399 /* Calculate temporary vectorial force */
1400 tx = _mm256_mul_ps(fscal,dx12);
1401 ty = _mm256_mul_ps(fscal,dy12);
1402 tz = _mm256_mul_ps(fscal,dz12);
1404 /* Update vectorial force */
1405 fix1 = _mm256_add_ps(fix1,tx);
1406 fiy1 = _mm256_add_ps(fiy1,ty);
1407 fiz1 = _mm256_add_ps(fiz1,tz);
1409 fjx2 = _mm256_add_ps(fjx2,tx);
1410 fjy2 = _mm256_add_ps(fjy2,ty);
1411 fjz2 = _mm256_add_ps(fjz2,tz);
1413 /**************************
1414 * CALCULATE INTERACTIONS *
1415 **************************/
1417 /* COULOMB ELECTROSTATICS */
1418 velec = _mm256_mul_ps(qq20,rinv20);
1419 felec = _mm256_mul_ps(velec,rinvsq20);
1423 /* Calculate temporary vectorial force */
1424 tx = _mm256_mul_ps(fscal,dx20);
1425 ty = _mm256_mul_ps(fscal,dy20);
1426 tz = _mm256_mul_ps(fscal,dz20);
1428 /* Update vectorial force */
1429 fix2 = _mm256_add_ps(fix2,tx);
1430 fiy2 = _mm256_add_ps(fiy2,ty);
1431 fiz2 = _mm256_add_ps(fiz2,tz);
1433 fjx0 = _mm256_add_ps(fjx0,tx);
1434 fjy0 = _mm256_add_ps(fjy0,ty);
1435 fjz0 = _mm256_add_ps(fjz0,tz);
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1441 /* COULOMB ELECTROSTATICS */
1442 velec = _mm256_mul_ps(qq21,rinv21);
1443 felec = _mm256_mul_ps(velec,rinvsq21);
1447 /* Calculate temporary vectorial force */
1448 tx = _mm256_mul_ps(fscal,dx21);
1449 ty = _mm256_mul_ps(fscal,dy21);
1450 tz = _mm256_mul_ps(fscal,dz21);
1452 /* Update vectorial force */
1453 fix2 = _mm256_add_ps(fix2,tx);
1454 fiy2 = _mm256_add_ps(fiy2,ty);
1455 fiz2 = _mm256_add_ps(fiz2,tz);
1457 fjx1 = _mm256_add_ps(fjx1,tx);
1458 fjy1 = _mm256_add_ps(fjy1,ty);
1459 fjz1 = _mm256_add_ps(fjz1,tz);
1461 /**************************
1462 * CALCULATE INTERACTIONS *
1463 **************************/
1465 /* COULOMB ELECTROSTATICS */
1466 velec = _mm256_mul_ps(qq22,rinv22);
1467 felec = _mm256_mul_ps(velec,rinvsq22);
1471 /* Calculate temporary vectorial force */
1472 tx = _mm256_mul_ps(fscal,dx22);
1473 ty = _mm256_mul_ps(fscal,dy22);
1474 tz = _mm256_mul_ps(fscal,dz22);
1476 /* Update vectorial force */
1477 fix2 = _mm256_add_ps(fix2,tx);
1478 fiy2 = _mm256_add_ps(fiy2,ty);
1479 fiz2 = _mm256_add_ps(fiz2,tz);
1481 fjx2 = _mm256_add_ps(fjx2,tx);
1482 fjy2 = _mm256_add_ps(fjy2,ty);
1483 fjz2 = _mm256_add_ps(fjz2,tz);
1485 fjptrA = f+j_coord_offsetA;
1486 fjptrB = f+j_coord_offsetB;
1487 fjptrC = f+j_coord_offsetC;
1488 fjptrD = f+j_coord_offsetD;
1489 fjptrE = f+j_coord_offsetE;
1490 fjptrF = f+j_coord_offsetF;
1491 fjptrG = f+j_coord_offsetG;
1492 fjptrH = f+j_coord_offsetH;
1494 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1495 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1497 /* Inner loop uses 241 flops */
1500 if(jidx<j_index_end)
1503 /* Get j neighbor index, and coordinate index */
1504 jnrlistA = jjnr[jidx];
1505 jnrlistB = jjnr[jidx+1];
1506 jnrlistC = jjnr[jidx+2];
1507 jnrlistD = jjnr[jidx+3];
1508 jnrlistE = jjnr[jidx+4];
1509 jnrlistF = jjnr[jidx+5];
1510 jnrlistG = jjnr[jidx+6];
1511 jnrlistH = jjnr[jidx+7];
1512 /* Sign of each element will be negative for non-real atoms.
1513 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1514 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1516 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1517 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1519 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1520 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1521 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1522 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1523 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1524 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1525 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1526 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1527 j_coord_offsetA = DIM*jnrA;
1528 j_coord_offsetB = DIM*jnrB;
1529 j_coord_offsetC = DIM*jnrC;
1530 j_coord_offsetD = DIM*jnrD;
1531 j_coord_offsetE = DIM*jnrE;
1532 j_coord_offsetF = DIM*jnrF;
1533 j_coord_offsetG = DIM*jnrG;
1534 j_coord_offsetH = DIM*jnrH;
1536 /* load j atom coordinates */
1537 gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1538 x+j_coord_offsetC,x+j_coord_offsetD,
1539 x+j_coord_offsetE,x+j_coord_offsetF,
1540 x+j_coord_offsetG,x+j_coord_offsetH,
1541 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1543 /* Calculate displacement vector */
1544 dx00 = _mm256_sub_ps(ix0,jx0);
1545 dy00 = _mm256_sub_ps(iy0,jy0);
1546 dz00 = _mm256_sub_ps(iz0,jz0);
1547 dx01 = _mm256_sub_ps(ix0,jx1);
1548 dy01 = _mm256_sub_ps(iy0,jy1);
1549 dz01 = _mm256_sub_ps(iz0,jz1);
1550 dx02 = _mm256_sub_ps(ix0,jx2);
1551 dy02 = _mm256_sub_ps(iy0,jy2);
1552 dz02 = _mm256_sub_ps(iz0,jz2);
1553 dx10 = _mm256_sub_ps(ix1,jx0);
1554 dy10 = _mm256_sub_ps(iy1,jy0);
1555 dz10 = _mm256_sub_ps(iz1,jz0);
1556 dx11 = _mm256_sub_ps(ix1,jx1);
1557 dy11 = _mm256_sub_ps(iy1,jy1);
1558 dz11 = _mm256_sub_ps(iz1,jz1);
1559 dx12 = _mm256_sub_ps(ix1,jx2);
1560 dy12 = _mm256_sub_ps(iy1,jy2);
1561 dz12 = _mm256_sub_ps(iz1,jz2);
1562 dx20 = _mm256_sub_ps(ix2,jx0);
1563 dy20 = _mm256_sub_ps(iy2,jy0);
1564 dz20 = _mm256_sub_ps(iz2,jz0);
1565 dx21 = _mm256_sub_ps(ix2,jx1);
1566 dy21 = _mm256_sub_ps(iy2,jy1);
1567 dz21 = _mm256_sub_ps(iz2,jz1);
1568 dx22 = _mm256_sub_ps(ix2,jx2);
1569 dy22 = _mm256_sub_ps(iy2,jy2);
1570 dz22 = _mm256_sub_ps(iz2,jz2);
1572 /* Calculate squared distance and things based on it */
1573 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1574 rsq01 = gmx_mm256_calc_rsq_ps(dx01,dy01,dz01);
1575 rsq02 = gmx_mm256_calc_rsq_ps(dx02,dy02,dz02);
1576 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1577 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1578 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1579 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1580 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1581 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1583 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1584 rinv01 = gmx_mm256_invsqrt_ps(rsq01);
1585 rinv02 = gmx_mm256_invsqrt_ps(rsq02);
1586 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1587 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1588 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1589 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1590 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1591 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1593 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1594 rinvsq01 = _mm256_mul_ps(rinv01,rinv01);
1595 rinvsq02 = _mm256_mul_ps(rinv02,rinv02);
1596 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1597 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1598 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1599 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1600 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1601 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1603 fjx0 = _mm256_setzero_ps();
1604 fjy0 = _mm256_setzero_ps();
1605 fjz0 = _mm256_setzero_ps();
1606 fjx1 = _mm256_setzero_ps();
1607 fjy1 = _mm256_setzero_ps();
1608 fjz1 = _mm256_setzero_ps();
1609 fjx2 = _mm256_setzero_ps();
1610 fjy2 = _mm256_setzero_ps();
1611 fjz2 = _mm256_setzero_ps();
1613 /**************************
1614 * CALCULATE INTERACTIONS *
1615 **************************/
1617 /* COULOMB ELECTROSTATICS */
1618 velec = _mm256_mul_ps(qq00,rinv00);
1619 felec = _mm256_mul_ps(velec,rinvsq00);
1621 /* LENNARD-JONES DISPERSION/REPULSION */
1623 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1624 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1626 fscal = _mm256_add_ps(felec,fvdw);
1628 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1630 /* Calculate temporary vectorial force */
1631 tx = _mm256_mul_ps(fscal,dx00);
1632 ty = _mm256_mul_ps(fscal,dy00);
1633 tz = _mm256_mul_ps(fscal,dz00);
1635 /* Update vectorial force */
1636 fix0 = _mm256_add_ps(fix0,tx);
1637 fiy0 = _mm256_add_ps(fiy0,ty);
1638 fiz0 = _mm256_add_ps(fiz0,tz);
1640 fjx0 = _mm256_add_ps(fjx0,tx);
1641 fjy0 = _mm256_add_ps(fjy0,ty);
1642 fjz0 = _mm256_add_ps(fjz0,tz);
1644 /**************************
1645 * CALCULATE INTERACTIONS *
1646 **************************/
1648 /* COULOMB ELECTROSTATICS */
1649 velec = _mm256_mul_ps(qq01,rinv01);
1650 felec = _mm256_mul_ps(velec,rinvsq01);
1654 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1656 /* Calculate temporary vectorial force */
1657 tx = _mm256_mul_ps(fscal,dx01);
1658 ty = _mm256_mul_ps(fscal,dy01);
1659 tz = _mm256_mul_ps(fscal,dz01);
1661 /* Update vectorial force */
1662 fix0 = _mm256_add_ps(fix0,tx);
1663 fiy0 = _mm256_add_ps(fiy0,ty);
1664 fiz0 = _mm256_add_ps(fiz0,tz);
1666 fjx1 = _mm256_add_ps(fjx1,tx);
1667 fjy1 = _mm256_add_ps(fjy1,ty);
1668 fjz1 = _mm256_add_ps(fjz1,tz);
1670 /**************************
1671 * CALCULATE INTERACTIONS *
1672 **************************/
1674 /* COULOMB ELECTROSTATICS */
1675 velec = _mm256_mul_ps(qq02,rinv02);
1676 felec = _mm256_mul_ps(velec,rinvsq02);
1680 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1682 /* Calculate temporary vectorial force */
1683 tx = _mm256_mul_ps(fscal,dx02);
1684 ty = _mm256_mul_ps(fscal,dy02);
1685 tz = _mm256_mul_ps(fscal,dz02);
1687 /* Update vectorial force */
1688 fix0 = _mm256_add_ps(fix0,tx);
1689 fiy0 = _mm256_add_ps(fiy0,ty);
1690 fiz0 = _mm256_add_ps(fiz0,tz);
1692 fjx2 = _mm256_add_ps(fjx2,tx);
1693 fjy2 = _mm256_add_ps(fjy2,ty);
1694 fjz2 = _mm256_add_ps(fjz2,tz);
1696 /**************************
1697 * CALCULATE INTERACTIONS *
1698 **************************/
1700 /* COULOMB ELECTROSTATICS */
1701 velec = _mm256_mul_ps(qq10,rinv10);
1702 felec = _mm256_mul_ps(velec,rinvsq10);
1706 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1708 /* Calculate temporary vectorial force */
1709 tx = _mm256_mul_ps(fscal,dx10);
1710 ty = _mm256_mul_ps(fscal,dy10);
1711 tz = _mm256_mul_ps(fscal,dz10);
1713 /* Update vectorial force */
1714 fix1 = _mm256_add_ps(fix1,tx);
1715 fiy1 = _mm256_add_ps(fiy1,ty);
1716 fiz1 = _mm256_add_ps(fiz1,tz);
1718 fjx0 = _mm256_add_ps(fjx0,tx);
1719 fjy0 = _mm256_add_ps(fjy0,ty);
1720 fjz0 = _mm256_add_ps(fjz0,tz);
1722 /**************************
1723 * CALCULATE INTERACTIONS *
1724 **************************/
1726 /* COULOMB ELECTROSTATICS */
1727 velec = _mm256_mul_ps(qq11,rinv11);
1728 felec = _mm256_mul_ps(velec,rinvsq11);
1732 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1734 /* Calculate temporary vectorial force */
1735 tx = _mm256_mul_ps(fscal,dx11);
1736 ty = _mm256_mul_ps(fscal,dy11);
1737 tz = _mm256_mul_ps(fscal,dz11);
1739 /* Update vectorial force */
1740 fix1 = _mm256_add_ps(fix1,tx);
1741 fiy1 = _mm256_add_ps(fiy1,ty);
1742 fiz1 = _mm256_add_ps(fiz1,tz);
1744 fjx1 = _mm256_add_ps(fjx1,tx);
1745 fjy1 = _mm256_add_ps(fjy1,ty);
1746 fjz1 = _mm256_add_ps(fjz1,tz);
1748 /**************************
1749 * CALCULATE INTERACTIONS *
1750 **************************/
1752 /* COULOMB ELECTROSTATICS */
1753 velec = _mm256_mul_ps(qq12,rinv12);
1754 felec = _mm256_mul_ps(velec,rinvsq12);
1758 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1760 /* Calculate temporary vectorial force */
1761 tx = _mm256_mul_ps(fscal,dx12);
1762 ty = _mm256_mul_ps(fscal,dy12);
1763 tz = _mm256_mul_ps(fscal,dz12);
1765 /* Update vectorial force */
1766 fix1 = _mm256_add_ps(fix1,tx);
1767 fiy1 = _mm256_add_ps(fiy1,ty);
1768 fiz1 = _mm256_add_ps(fiz1,tz);
1770 fjx2 = _mm256_add_ps(fjx2,tx);
1771 fjy2 = _mm256_add_ps(fjy2,ty);
1772 fjz2 = _mm256_add_ps(fjz2,tz);
1774 /**************************
1775 * CALCULATE INTERACTIONS *
1776 **************************/
1778 /* COULOMB ELECTROSTATICS */
1779 velec = _mm256_mul_ps(qq20,rinv20);
1780 felec = _mm256_mul_ps(velec,rinvsq20);
1784 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1786 /* Calculate temporary vectorial force */
1787 tx = _mm256_mul_ps(fscal,dx20);
1788 ty = _mm256_mul_ps(fscal,dy20);
1789 tz = _mm256_mul_ps(fscal,dz20);
1791 /* Update vectorial force */
1792 fix2 = _mm256_add_ps(fix2,tx);
1793 fiy2 = _mm256_add_ps(fiy2,ty);
1794 fiz2 = _mm256_add_ps(fiz2,tz);
1796 fjx0 = _mm256_add_ps(fjx0,tx);
1797 fjy0 = _mm256_add_ps(fjy0,ty);
1798 fjz0 = _mm256_add_ps(fjz0,tz);
1800 /**************************
1801 * CALCULATE INTERACTIONS *
1802 **************************/
1804 /* COULOMB ELECTROSTATICS */
1805 velec = _mm256_mul_ps(qq21,rinv21);
1806 felec = _mm256_mul_ps(velec,rinvsq21);
1810 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1812 /* Calculate temporary vectorial force */
1813 tx = _mm256_mul_ps(fscal,dx21);
1814 ty = _mm256_mul_ps(fscal,dy21);
1815 tz = _mm256_mul_ps(fscal,dz21);
1817 /* Update vectorial force */
1818 fix2 = _mm256_add_ps(fix2,tx);
1819 fiy2 = _mm256_add_ps(fiy2,ty);
1820 fiz2 = _mm256_add_ps(fiz2,tz);
1822 fjx1 = _mm256_add_ps(fjx1,tx);
1823 fjy1 = _mm256_add_ps(fjy1,ty);
1824 fjz1 = _mm256_add_ps(fjz1,tz);
1826 /**************************
1827 * CALCULATE INTERACTIONS *
1828 **************************/
1830 /* COULOMB ELECTROSTATICS */
1831 velec = _mm256_mul_ps(qq22,rinv22);
1832 felec = _mm256_mul_ps(velec,rinvsq22);
1836 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1838 /* Calculate temporary vectorial force */
1839 tx = _mm256_mul_ps(fscal,dx22);
1840 ty = _mm256_mul_ps(fscal,dy22);
1841 tz = _mm256_mul_ps(fscal,dz22);
1843 /* Update vectorial force */
1844 fix2 = _mm256_add_ps(fix2,tx);
1845 fiy2 = _mm256_add_ps(fiy2,ty);
1846 fiz2 = _mm256_add_ps(fiz2,tz);
1848 fjx2 = _mm256_add_ps(fjx2,tx);
1849 fjy2 = _mm256_add_ps(fjy2,ty);
1850 fjz2 = _mm256_add_ps(fjz2,tz);
1852 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1853 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1854 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1855 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1856 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1857 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1858 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1859 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1861 gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1862 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1864 /* Inner loop uses 241 flops */
1867 /* End of innermost loop */
1869 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1870 f+i_coord_offset,fshift+i_shift_offset);
1872 /* Increment number of inner iterations */
1873 inneriter += j_index_end - j_index_start;
1875 /* Outer loop uses 18 flops */
1878 /* Increment number of outer iterations */
1881 /* Update outer/inner flops */
1883 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*241);