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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_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;
108 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
111 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
112 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
113 __m256d dummy_mask,cutoff_mask;
114 __m128 tmpmask0,tmpmask1;
115 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
116 __m256d one = _mm256_set1_pd(1.0);
117 __m256d two = _mm256_set1_pd(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm256_set1_pd(fr->epsfac);
130 charge = mdatoms->chargeA;
131 krf = _mm256_set1_pd(fr->ic->k_rf);
132 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
133 crf = _mm256_set1_pd(fr->ic->c_rf);
134 nvdwtype = fr->ntype;
136 vdwtype = mdatoms->typeA;
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
141 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
142 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
143 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
145 jq0 = _mm256_set1_pd(charge[inr+0]);
146 jq1 = _mm256_set1_pd(charge[inr+1]);
147 jq2 = _mm256_set1_pd(charge[inr+2]);
148 vdwjidx0A = 2*vdwtype[inr+0];
149 qq00 = _mm256_mul_pd(iq0,jq0);
150 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
151 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
152 qq01 = _mm256_mul_pd(iq0,jq1);
153 qq02 = _mm256_mul_pd(iq0,jq2);
154 qq10 = _mm256_mul_pd(iq1,jq0);
155 qq11 = _mm256_mul_pd(iq1,jq1);
156 qq12 = _mm256_mul_pd(iq1,jq2);
157 qq20 = _mm256_mul_pd(iq2,jq0);
158 qq21 = _mm256_mul_pd(iq2,jq1);
159 qq22 = _mm256_mul_pd(iq2,jq2);
161 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
162 rcutoff_scalar = fr->rcoulomb;
163 rcutoff = _mm256_set1_pd(rcutoff_scalar);
164 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
166 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
167 rvdw = _mm256_set1_pd(fr->rvdw);
169 /* Avoid stupid compiler warnings */
170 jnrA = jnrB = jnrC = jnrD = 0;
179 for(iidx=0;iidx<4*DIM;iidx++)
184 /* Start outer loop over neighborlists */
185 for(iidx=0; iidx<nri; iidx++)
187 /* Load shift vector for this list */
188 i_shift_offset = DIM*shiftidx[iidx];
190 /* Load limits for loop over neighbors */
191 j_index_start = jindex[iidx];
192 j_index_end = jindex[iidx+1];
194 /* Get outer coordinate index */
196 i_coord_offset = DIM*inr;
198 /* Load i particle coords and add shift vector */
199 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
200 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
202 fix0 = _mm256_setzero_pd();
203 fiy0 = _mm256_setzero_pd();
204 fiz0 = _mm256_setzero_pd();
205 fix1 = _mm256_setzero_pd();
206 fiy1 = _mm256_setzero_pd();
207 fiz1 = _mm256_setzero_pd();
208 fix2 = _mm256_setzero_pd();
209 fiy2 = _mm256_setzero_pd();
210 fiz2 = _mm256_setzero_pd();
212 /* Reset potential sums */
213 velecsum = _mm256_setzero_pd();
214 vvdwsum = _mm256_setzero_pd();
216 /* Start inner kernel loop */
217 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
220 /* 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;
230 /* load j atom coordinates */
231 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
232 x+j_coord_offsetC,x+j_coord_offsetD,
233 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
235 /* Calculate displacement vector */
236 dx00 = _mm256_sub_pd(ix0,jx0);
237 dy00 = _mm256_sub_pd(iy0,jy0);
238 dz00 = _mm256_sub_pd(iz0,jz0);
239 dx01 = _mm256_sub_pd(ix0,jx1);
240 dy01 = _mm256_sub_pd(iy0,jy1);
241 dz01 = _mm256_sub_pd(iz0,jz1);
242 dx02 = _mm256_sub_pd(ix0,jx2);
243 dy02 = _mm256_sub_pd(iy0,jy2);
244 dz02 = _mm256_sub_pd(iz0,jz2);
245 dx10 = _mm256_sub_pd(ix1,jx0);
246 dy10 = _mm256_sub_pd(iy1,jy0);
247 dz10 = _mm256_sub_pd(iz1,jz0);
248 dx11 = _mm256_sub_pd(ix1,jx1);
249 dy11 = _mm256_sub_pd(iy1,jy1);
250 dz11 = _mm256_sub_pd(iz1,jz1);
251 dx12 = _mm256_sub_pd(ix1,jx2);
252 dy12 = _mm256_sub_pd(iy1,jy2);
253 dz12 = _mm256_sub_pd(iz1,jz2);
254 dx20 = _mm256_sub_pd(ix2,jx0);
255 dy20 = _mm256_sub_pd(iy2,jy0);
256 dz20 = _mm256_sub_pd(iz2,jz0);
257 dx21 = _mm256_sub_pd(ix2,jx1);
258 dy21 = _mm256_sub_pd(iy2,jy1);
259 dz21 = _mm256_sub_pd(iz2,jz1);
260 dx22 = _mm256_sub_pd(ix2,jx2);
261 dy22 = _mm256_sub_pd(iy2,jy2);
262 dz22 = _mm256_sub_pd(iz2,jz2);
264 /* Calculate squared distance and things based on it */
265 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
266 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
267 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
268 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
269 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
270 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
271 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
272 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
273 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
275 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
276 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
277 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
278 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
279 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
280 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
281 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
282 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
283 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
285 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
286 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
287 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
288 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
289 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
290 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
291 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
292 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
293 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
295 fjx0 = _mm256_setzero_pd();
296 fjy0 = _mm256_setzero_pd();
297 fjz0 = _mm256_setzero_pd();
298 fjx1 = _mm256_setzero_pd();
299 fjy1 = _mm256_setzero_pd();
300 fjz1 = _mm256_setzero_pd();
301 fjx2 = _mm256_setzero_pd();
302 fjy2 = _mm256_setzero_pd();
303 fjz2 = _mm256_setzero_pd();
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 if (gmx_mm256_any_lt(rsq00,rcutoff2))
312 /* REACTION-FIELD ELECTROSTATICS */
313 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
314 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
316 /* LENNARD-JONES DISPERSION/REPULSION */
318 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
319 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
320 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
321 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
322 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
323 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
325 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
327 /* Update potential sum for this i atom from the interaction with this j atom. */
328 velec = _mm256_and_pd(velec,cutoff_mask);
329 velecsum = _mm256_add_pd(velecsum,velec);
330 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
331 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
333 fscal = _mm256_add_pd(felec,fvdw);
335 fscal = _mm256_and_pd(fscal,cutoff_mask);
337 /* Calculate temporary vectorial force */
338 tx = _mm256_mul_pd(fscal,dx00);
339 ty = _mm256_mul_pd(fscal,dy00);
340 tz = _mm256_mul_pd(fscal,dz00);
342 /* Update vectorial force */
343 fix0 = _mm256_add_pd(fix0,tx);
344 fiy0 = _mm256_add_pd(fiy0,ty);
345 fiz0 = _mm256_add_pd(fiz0,tz);
347 fjx0 = _mm256_add_pd(fjx0,tx);
348 fjy0 = _mm256_add_pd(fjy0,ty);
349 fjz0 = _mm256_add_pd(fjz0,tz);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 if (gmx_mm256_any_lt(rsq01,rcutoff2))
360 /* REACTION-FIELD ELECTROSTATICS */
361 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
362 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
364 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velec = _mm256_and_pd(velec,cutoff_mask);
368 velecsum = _mm256_add_pd(velecsum,velec);
372 fscal = _mm256_and_pd(fscal,cutoff_mask);
374 /* Calculate temporary vectorial force */
375 tx = _mm256_mul_pd(fscal,dx01);
376 ty = _mm256_mul_pd(fscal,dy01);
377 tz = _mm256_mul_pd(fscal,dz01);
379 /* Update vectorial force */
380 fix0 = _mm256_add_pd(fix0,tx);
381 fiy0 = _mm256_add_pd(fiy0,ty);
382 fiz0 = _mm256_add_pd(fiz0,tz);
384 fjx1 = _mm256_add_pd(fjx1,tx);
385 fjy1 = _mm256_add_pd(fjy1,ty);
386 fjz1 = _mm256_add_pd(fjz1,tz);
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
394 if (gmx_mm256_any_lt(rsq02,rcutoff2))
397 /* REACTION-FIELD ELECTROSTATICS */
398 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
399 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
401 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
403 /* Update potential sum for this i atom from the interaction with this j atom. */
404 velec = _mm256_and_pd(velec,cutoff_mask);
405 velecsum = _mm256_add_pd(velecsum,velec);
409 fscal = _mm256_and_pd(fscal,cutoff_mask);
411 /* Calculate temporary vectorial force */
412 tx = _mm256_mul_pd(fscal,dx02);
413 ty = _mm256_mul_pd(fscal,dy02);
414 tz = _mm256_mul_pd(fscal,dz02);
416 /* Update vectorial force */
417 fix0 = _mm256_add_pd(fix0,tx);
418 fiy0 = _mm256_add_pd(fiy0,ty);
419 fiz0 = _mm256_add_pd(fiz0,tz);
421 fjx2 = _mm256_add_pd(fjx2,tx);
422 fjy2 = _mm256_add_pd(fjy2,ty);
423 fjz2 = _mm256_add_pd(fjz2,tz);
427 /**************************
428 * CALCULATE INTERACTIONS *
429 **************************/
431 if (gmx_mm256_any_lt(rsq10,rcutoff2))
434 /* REACTION-FIELD ELECTROSTATICS */
435 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
436 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
438 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velec = _mm256_and_pd(velec,cutoff_mask);
442 velecsum = _mm256_add_pd(velecsum,velec);
446 fscal = _mm256_and_pd(fscal,cutoff_mask);
448 /* Calculate temporary vectorial force */
449 tx = _mm256_mul_pd(fscal,dx10);
450 ty = _mm256_mul_pd(fscal,dy10);
451 tz = _mm256_mul_pd(fscal,dz10);
453 /* Update vectorial force */
454 fix1 = _mm256_add_pd(fix1,tx);
455 fiy1 = _mm256_add_pd(fiy1,ty);
456 fiz1 = _mm256_add_pd(fiz1,tz);
458 fjx0 = _mm256_add_pd(fjx0,tx);
459 fjy0 = _mm256_add_pd(fjy0,ty);
460 fjz0 = _mm256_add_pd(fjz0,tz);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 if (gmx_mm256_any_lt(rsq11,rcutoff2))
471 /* REACTION-FIELD ELECTROSTATICS */
472 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
473 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
475 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _mm256_and_pd(velec,cutoff_mask);
479 velecsum = _mm256_add_pd(velecsum,velec);
483 fscal = _mm256_and_pd(fscal,cutoff_mask);
485 /* Calculate temporary vectorial force */
486 tx = _mm256_mul_pd(fscal,dx11);
487 ty = _mm256_mul_pd(fscal,dy11);
488 tz = _mm256_mul_pd(fscal,dz11);
490 /* Update vectorial force */
491 fix1 = _mm256_add_pd(fix1,tx);
492 fiy1 = _mm256_add_pd(fiy1,ty);
493 fiz1 = _mm256_add_pd(fiz1,tz);
495 fjx1 = _mm256_add_pd(fjx1,tx);
496 fjy1 = _mm256_add_pd(fjy1,ty);
497 fjz1 = _mm256_add_pd(fjz1,tz);
501 /**************************
502 * CALCULATE INTERACTIONS *
503 **************************/
505 if (gmx_mm256_any_lt(rsq12,rcutoff2))
508 /* REACTION-FIELD ELECTROSTATICS */
509 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
510 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
512 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velec = _mm256_and_pd(velec,cutoff_mask);
516 velecsum = _mm256_add_pd(velecsum,velec);
520 fscal = _mm256_and_pd(fscal,cutoff_mask);
522 /* Calculate temporary vectorial force */
523 tx = _mm256_mul_pd(fscal,dx12);
524 ty = _mm256_mul_pd(fscal,dy12);
525 tz = _mm256_mul_pd(fscal,dz12);
527 /* Update vectorial force */
528 fix1 = _mm256_add_pd(fix1,tx);
529 fiy1 = _mm256_add_pd(fiy1,ty);
530 fiz1 = _mm256_add_pd(fiz1,tz);
532 fjx2 = _mm256_add_pd(fjx2,tx);
533 fjy2 = _mm256_add_pd(fjy2,ty);
534 fjz2 = _mm256_add_pd(fjz2,tz);
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 if (gmx_mm256_any_lt(rsq20,rcutoff2))
545 /* REACTION-FIELD ELECTROSTATICS */
546 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
547 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
549 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velec = _mm256_and_pd(velec,cutoff_mask);
553 velecsum = _mm256_add_pd(velecsum,velec);
557 fscal = _mm256_and_pd(fscal,cutoff_mask);
559 /* Calculate temporary vectorial force */
560 tx = _mm256_mul_pd(fscal,dx20);
561 ty = _mm256_mul_pd(fscal,dy20);
562 tz = _mm256_mul_pd(fscal,dz20);
564 /* Update vectorial force */
565 fix2 = _mm256_add_pd(fix2,tx);
566 fiy2 = _mm256_add_pd(fiy2,ty);
567 fiz2 = _mm256_add_pd(fiz2,tz);
569 fjx0 = _mm256_add_pd(fjx0,tx);
570 fjy0 = _mm256_add_pd(fjy0,ty);
571 fjz0 = _mm256_add_pd(fjz0,tz);
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 if (gmx_mm256_any_lt(rsq21,rcutoff2))
582 /* REACTION-FIELD ELECTROSTATICS */
583 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
584 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
586 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _mm256_and_pd(velec,cutoff_mask);
590 velecsum = _mm256_add_pd(velecsum,velec);
594 fscal = _mm256_and_pd(fscal,cutoff_mask);
596 /* Calculate temporary vectorial force */
597 tx = _mm256_mul_pd(fscal,dx21);
598 ty = _mm256_mul_pd(fscal,dy21);
599 tz = _mm256_mul_pd(fscal,dz21);
601 /* Update vectorial force */
602 fix2 = _mm256_add_pd(fix2,tx);
603 fiy2 = _mm256_add_pd(fiy2,ty);
604 fiz2 = _mm256_add_pd(fiz2,tz);
606 fjx1 = _mm256_add_pd(fjx1,tx);
607 fjy1 = _mm256_add_pd(fjy1,ty);
608 fjz1 = _mm256_add_pd(fjz1,tz);
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 if (gmx_mm256_any_lt(rsq22,rcutoff2))
619 /* REACTION-FIELD ELECTROSTATICS */
620 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
621 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
623 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
625 /* Update potential sum for this i atom from the interaction with this j atom. */
626 velec = _mm256_and_pd(velec,cutoff_mask);
627 velecsum = _mm256_add_pd(velecsum,velec);
631 fscal = _mm256_and_pd(fscal,cutoff_mask);
633 /* Calculate temporary vectorial force */
634 tx = _mm256_mul_pd(fscal,dx22);
635 ty = _mm256_mul_pd(fscal,dy22);
636 tz = _mm256_mul_pd(fscal,dz22);
638 /* Update vectorial force */
639 fix2 = _mm256_add_pd(fix2,tx);
640 fiy2 = _mm256_add_pd(fiy2,ty);
641 fiz2 = _mm256_add_pd(fiz2,tz);
643 fjx2 = _mm256_add_pd(fjx2,tx);
644 fjy2 = _mm256_add_pd(fjy2,ty);
645 fjz2 = _mm256_add_pd(fjz2,tz);
649 fjptrA = f+j_coord_offsetA;
650 fjptrB = f+j_coord_offsetB;
651 fjptrC = f+j_coord_offsetC;
652 fjptrD = f+j_coord_offsetD;
654 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
655 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
657 /* Inner loop uses 342 flops */
663 /* Get j neighbor index, and coordinate index */
664 jnrlistA = jjnr[jidx];
665 jnrlistB = jjnr[jidx+1];
666 jnrlistC = jjnr[jidx+2];
667 jnrlistD = jjnr[jidx+3];
668 /* Sign of each element will be negative for non-real atoms.
669 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
670 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
672 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
674 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
675 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
676 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
678 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
679 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
680 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
681 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
682 j_coord_offsetA = DIM*jnrA;
683 j_coord_offsetB = DIM*jnrB;
684 j_coord_offsetC = DIM*jnrC;
685 j_coord_offsetD = DIM*jnrD;
687 /* load j atom coordinates */
688 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
689 x+j_coord_offsetC,x+j_coord_offsetD,
690 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
692 /* Calculate displacement vector */
693 dx00 = _mm256_sub_pd(ix0,jx0);
694 dy00 = _mm256_sub_pd(iy0,jy0);
695 dz00 = _mm256_sub_pd(iz0,jz0);
696 dx01 = _mm256_sub_pd(ix0,jx1);
697 dy01 = _mm256_sub_pd(iy0,jy1);
698 dz01 = _mm256_sub_pd(iz0,jz1);
699 dx02 = _mm256_sub_pd(ix0,jx2);
700 dy02 = _mm256_sub_pd(iy0,jy2);
701 dz02 = _mm256_sub_pd(iz0,jz2);
702 dx10 = _mm256_sub_pd(ix1,jx0);
703 dy10 = _mm256_sub_pd(iy1,jy0);
704 dz10 = _mm256_sub_pd(iz1,jz0);
705 dx11 = _mm256_sub_pd(ix1,jx1);
706 dy11 = _mm256_sub_pd(iy1,jy1);
707 dz11 = _mm256_sub_pd(iz1,jz1);
708 dx12 = _mm256_sub_pd(ix1,jx2);
709 dy12 = _mm256_sub_pd(iy1,jy2);
710 dz12 = _mm256_sub_pd(iz1,jz2);
711 dx20 = _mm256_sub_pd(ix2,jx0);
712 dy20 = _mm256_sub_pd(iy2,jy0);
713 dz20 = _mm256_sub_pd(iz2,jz0);
714 dx21 = _mm256_sub_pd(ix2,jx1);
715 dy21 = _mm256_sub_pd(iy2,jy1);
716 dz21 = _mm256_sub_pd(iz2,jz1);
717 dx22 = _mm256_sub_pd(ix2,jx2);
718 dy22 = _mm256_sub_pd(iy2,jy2);
719 dz22 = _mm256_sub_pd(iz2,jz2);
721 /* Calculate squared distance and things based on it */
722 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
723 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
724 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
725 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
726 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
727 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
728 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
729 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
730 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
732 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
733 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
734 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
735 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
736 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
737 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
738 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
739 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
740 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
742 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
743 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
744 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
745 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
746 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
747 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
748 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
749 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
750 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
752 fjx0 = _mm256_setzero_pd();
753 fjy0 = _mm256_setzero_pd();
754 fjz0 = _mm256_setzero_pd();
755 fjx1 = _mm256_setzero_pd();
756 fjy1 = _mm256_setzero_pd();
757 fjz1 = _mm256_setzero_pd();
758 fjx2 = _mm256_setzero_pd();
759 fjy2 = _mm256_setzero_pd();
760 fjz2 = _mm256_setzero_pd();
762 /**************************
763 * CALCULATE INTERACTIONS *
764 **************************/
766 if (gmx_mm256_any_lt(rsq00,rcutoff2))
769 /* REACTION-FIELD ELECTROSTATICS */
770 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
771 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
773 /* LENNARD-JONES DISPERSION/REPULSION */
775 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
776 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
777 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
778 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
779 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
780 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
782 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
784 /* Update potential sum for this i atom from the interaction with this j atom. */
785 velec = _mm256_and_pd(velec,cutoff_mask);
786 velec = _mm256_andnot_pd(dummy_mask,velec);
787 velecsum = _mm256_add_pd(velecsum,velec);
788 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
789 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
790 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
792 fscal = _mm256_add_pd(felec,fvdw);
794 fscal = _mm256_and_pd(fscal,cutoff_mask);
796 fscal = _mm256_andnot_pd(dummy_mask,fscal);
798 /* Calculate temporary vectorial force */
799 tx = _mm256_mul_pd(fscal,dx00);
800 ty = _mm256_mul_pd(fscal,dy00);
801 tz = _mm256_mul_pd(fscal,dz00);
803 /* Update vectorial force */
804 fix0 = _mm256_add_pd(fix0,tx);
805 fiy0 = _mm256_add_pd(fiy0,ty);
806 fiz0 = _mm256_add_pd(fiz0,tz);
808 fjx0 = _mm256_add_pd(fjx0,tx);
809 fjy0 = _mm256_add_pd(fjy0,ty);
810 fjz0 = _mm256_add_pd(fjz0,tz);
814 /**************************
815 * CALCULATE INTERACTIONS *
816 **************************/
818 if (gmx_mm256_any_lt(rsq01,rcutoff2))
821 /* REACTION-FIELD ELECTROSTATICS */
822 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
823 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
825 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
827 /* Update potential sum for this i atom from the interaction with this j atom. */
828 velec = _mm256_and_pd(velec,cutoff_mask);
829 velec = _mm256_andnot_pd(dummy_mask,velec);
830 velecsum = _mm256_add_pd(velecsum,velec);
834 fscal = _mm256_and_pd(fscal,cutoff_mask);
836 fscal = _mm256_andnot_pd(dummy_mask,fscal);
838 /* Calculate temporary vectorial force */
839 tx = _mm256_mul_pd(fscal,dx01);
840 ty = _mm256_mul_pd(fscal,dy01);
841 tz = _mm256_mul_pd(fscal,dz01);
843 /* Update vectorial force */
844 fix0 = _mm256_add_pd(fix0,tx);
845 fiy0 = _mm256_add_pd(fiy0,ty);
846 fiz0 = _mm256_add_pd(fiz0,tz);
848 fjx1 = _mm256_add_pd(fjx1,tx);
849 fjy1 = _mm256_add_pd(fjy1,ty);
850 fjz1 = _mm256_add_pd(fjz1,tz);
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
858 if (gmx_mm256_any_lt(rsq02,rcutoff2))
861 /* REACTION-FIELD ELECTROSTATICS */
862 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
863 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
865 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
867 /* Update potential sum for this i atom from the interaction with this j atom. */
868 velec = _mm256_and_pd(velec,cutoff_mask);
869 velec = _mm256_andnot_pd(dummy_mask,velec);
870 velecsum = _mm256_add_pd(velecsum,velec);
874 fscal = _mm256_and_pd(fscal,cutoff_mask);
876 fscal = _mm256_andnot_pd(dummy_mask,fscal);
878 /* Calculate temporary vectorial force */
879 tx = _mm256_mul_pd(fscal,dx02);
880 ty = _mm256_mul_pd(fscal,dy02);
881 tz = _mm256_mul_pd(fscal,dz02);
883 /* Update vectorial force */
884 fix0 = _mm256_add_pd(fix0,tx);
885 fiy0 = _mm256_add_pd(fiy0,ty);
886 fiz0 = _mm256_add_pd(fiz0,tz);
888 fjx2 = _mm256_add_pd(fjx2,tx);
889 fjy2 = _mm256_add_pd(fjy2,ty);
890 fjz2 = _mm256_add_pd(fjz2,tz);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 if (gmx_mm256_any_lt(rsq10,rcutoff2))
901 /* REACTION-FIELD ELECTROSTATICS */
902 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
903 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
905 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
907 /* Update potential sum for this i atom from the interaction with this j atom. */
908 velec = _mm256_and_pd(velec,cutoff_mask);
909 velec = _mm256_andnot_pd(dummy_mask,velec);
910 velecsum = _mm256_add_pd(velecsum,velec);
914 fscal = _mm256_and_pd(fscal,cutoff_mask);
916 fscal = _mm256_andnot_pd(dummy_mask,fscal);
918 /* Calculate temporary vectorial force */
919 tx = _mm256_mul_pd(fscal,dx10);
920 ty = _mm256_mul_pd(fscal,dy10);
921 tz = _mm256_mul_pd(fscal,dz10);
923 /* Update vectorial force */
924 fix1 = _mm256_add_pd(fix1,tx);
925 fiy1 = _mm256_add_pd(fiy1,ty);
926 fiz1 = _mm256_add_pd(fiz1,tz);
928 fjx0 = _mm256_add_pd(fjx0,tx);
929 fjy0 = _mm256_add_pd(fjy0,ty);
930 fjz0 = _mm256_add_pd(fjz0,tz);
934 /**************************
935 * CALCULATE INTERACTIONS *
936 **************************/
938 if (gmx_mm256_any_lt(rsq11,rcutoff2))
941 /* REACTION-FIELD ELECTROSTATICS */
942 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
943 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
945 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
947 /* Update potential sum for this i atom from the interaction with this j atom. */
948 velec = _mm256_and_pd(velec,cutoff_mask);
949 velec = _mm256_andnot_pd(dummy_mask,velec);
950 velecsum = _mm256_add_pd(velecsum,velec);
954 fscal = _mm256_and_pd(fscal,cutoff_mask);
956 fscal = _mm256_andnot_pd(dummy_mask,fscal);
958 /* Calculate temporary vectorial force */
959 tx = _mm256_mul_pd(fscal,dx11);
960 ty = _mm256_mul_pd(fscal,dy11);
961 tz = _mm256_mul_pd(fscal,dz11);
963 /* Update vectorial force */
964 fix1 = _mm256_add_pd(fix1,tx);
965 fiy1 = _mm256_add_pd(fiy1,ty);
966 fiz1 = _mm256_add_pd(fiz1,tz);
968 fjx1 = _mm256_add_pd(fjx1,tx);
969 fjy1 = _mm256_add_pd(fjy1,ty);
970 fjz1 = _mm256_add_pd(fjz1,tz);
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
978 if (gmx_mm256_any_lt(rsq12,rcutoff2))
981 /* REACTION-FIELD ELECTROSTATICS */
982 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
983 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
985 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
987 /* Update potential sum for this i atom from the interaction with this j atom. */
988 velec = _mm256_and_pd(velec,cutoff_mask);
989 velec = _mm256_andnot_pd(dummy_mask,velec);
990 velecsum = _mm256_add_pd(velecsum,velec);
994 fscal = _mm256_and_pd(fscal,cutoff_mask);
996 fscal = _mm256_andnot_pd(dummy_mask,fscal);
998 /* Calculate temporary vectorial force */
999 tx = _mm256_mul_pd(fscal,dx12);
1000 ty = _mm256_mul_pd(fscal,dy12);
1001 tz = _mm256_mul_pd(fscal,dz12);
1003 /* Update vectorial force */
1004 fix1 = _mm256_add_pd(fix1,tx);
1005 fiy1 = _mm256_add_pd(fiy1,ty);
1006 fiz1 = _mm256_add_pd(fiz1,tz);
1008 fjx2 = _mm256_add_pd(fjx2,tx);
1009 fjy2 = _mm256_add_pd(fjy2,ty);
1010 fjz2 = _mm256_add_pd(fjz2,tz);
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1021 /* REACTION-FIELD ELECTROSTATICS */
1022 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
1023 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1025 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1027 /* Update potential sum for this i atom from the interaction with this j atom. */
1028 velec = _mm256_and_pd(velec,cutoff_mask);
1029 velec = _mm256_andnot_pd(dummy_mask,velec);
1030 velecsum = _mm256_add_pd(velecsum,velec);
1034 fscal = _mm256_and_pd(fscal,cutoff_mask);
1036 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1038 /* Calculate temporary vectorial force */
1039 tx = _mm256_mul_pd(fscal,dx20);
1040 ty = _mm256_mul_pd(fscal,dy20);
1041 tz = _mm256_mul_pd(fscal,dz20);
1043 /* Update vectorial force */
1044 fix2 = _mm256_add_pd(fix2,tx);
1045 fiy2 = _mm256_add_pd(fiy2,ty);
1046 fiz2 = _mm256_add_pd(fiz2,tz);
1048 fjx0 = _mm256_add_pd(fjx0,tx);
1049 fjy0 = _mm256_add_pd(fjy0,ty);
1050 fjz0 = _mm256_add_pd(fjz0,tz);
1054 /**************************
1055 * CALCULATE INTERACTIONS *
1056 **************************/
1058 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1061 /* REACTION-FIELD ELECTROSTATICS */
1062 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
1063 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1065 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1067 /* Update potential sum for this i atom from the interaction with this j atom. */
1068 velec = _mm256_and_pd(velec,cutoff_mask);
1069 velec = _mm256_andnot_pd(dummy_mask,velec);
1070 velecsum = _mm256_add_pd(velecsum,velec);
1074 fscal = _mm256_and_pd(fscal,cutoff_mask);
1076 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1078 /* Calculate temporary vectorial force */
1079 tx = _mm256_mul_pd(fscal,dx21);
1080 ty = _mm256_mul_pd(fscal,dy21);
1081 tz = _mm256_mul_pd(fscal,dz21);
1083 /* Update vectorial force */
1084 fix2 = _mm256_add_pd(fix2,tx);
1085 fiy2 = _mm256_add_pd(fiy2,ty);
1086 fiz2 = _mm256_add_pd(fiz2,tz);
1088 fjx1 = _mm256_add_pd(fjx1,tx);
1089 fjy1 = _mm256_add_pd(fjy1,ty);
1090 fjz1 = _mm256_add_pd(fjz1,tz);
1094 /**************************
1095 * CALCULATE INTERACTIONS *
1096 **************************/
1098 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1101 /* REACTION-FIELD ELECTROSTATICS */
1102 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
1103 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1105 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1107 /* Update potential sum for this i atom from the interaction with this j atom. */
1108 velec = _mm256_and_pd(velec,cutoff_mask);
1109 velec = _mm256_andnot_pd(dummy_mask,velec);
1110 velecsum = _mm256_add_pd(velecsum,velec);
1114 fscal = _mm256_and_pd(fscal,cutoff_mask);
1116 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1118 /* Calculate temporary vectorial force */
1119 tx = _mm256_mul_pd(fscal,dx22);
1120 ty = _mm256_mul_pd(fscal,dy22);
1121 tz = _mm256_mul_pd(fscal,dz22);
1123 /* Update vectorial force */
1124 fix2 = _mm256_add_pd(fix2,tx);
1125 fiy2 = _mm256_add_pd(fiy2,ty);
1126 fiz2 = _mm256_add_pd(fiz2,tz);
1128 fjx2 = _mm256_add_pd(fjx2,tx);
1129 fjy2 = _mm256_add_pd(fjy2,ty);
1130 fjz2 = _mm256_add_pd(fjz2,tz);
1134 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1135 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1136 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1137 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1139 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1140 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1142 /* Inner loop uses 342 flops */
1145 /* End of innermost loop */
1147 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1148 f+i_coord_offset,fshift+i_shift_offset);
1151 /* Update potential energies */
1152 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1153 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1155 /* Increment number of inner iterations */
1156 inneriter += j_index_end - j_index_start;
1158 /* Outer loop uses 20 flops */
1161 /* Increment number of outer iterations */
1164 /* Update outer/inner flops */
1166 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*342);
1169 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_256_double
1170 * Electrostatics interaction: ReactionField
1171 * VdW interaction: LennardJones
1172 * Geometry: Water3-Water3
1173 * Calculate force/pot: Force
1176 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_256_double
1177 (t_nblist * gmx_restrict nlist,
1178 rvec * gmx_restrict xx,
1179 rvec * gmx_restrict ff,
1180 t_forcerec * gmx_restrict fr,
1181 t_mdatoms * gmx_restrict mdatoms,
1182 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1183 t_nrnb * gmx_restrict nrnb)
1185 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1186 * just 0 for non-waters.
1187 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1188 * jnr indices corresponding to data put in the four positions in the SIMD register.
1190 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1191 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1192 int jnrA,jnrB,jnrC,jnrD;
1193 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1194 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1195 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1196 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1197 real rcutoff_scalar;
1198 real *shiftvec,*fshift,*x,*f;
1199 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1200 real scratch[4*DIM];
1201 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1202 real * vdwioffsetptr0;
1203 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1204 real * vdwioffsetptr1;
1205 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1206 real * vdwioffsetptr2;
1207 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1208 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1209 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1210 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1211 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1212 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1213 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1214 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1215 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1216 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1217 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1218 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1219 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1220 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1221 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1222 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1223 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1226 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1229 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1230 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1231 __m256d dummy_mask,cutoff_mask;
1232 __m128 tmpmask0,tmpmask1;
1233 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1234 __m256d one = _mm256_set1_pd(1.0);
1235 __m256d two = _mm256_set1_pd(2.0);
1241 jindex = nlist->jindex;
1243 shiftidx = nlist->shift;
1245 shiftvec = fr->shift_vec[0];
1246 fshift = fr->fshift[0];
1247 facel = _mm256_set1_pd(fr->epsfac);
1248 charge = mdatoms->chargeA;
1249 krf = _mm256_set1_pd(fr->ic->k_rf);
1250 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1251 crf = _mm256_set1_pd(fr->ic->c_rf);
1252 nvdwtype = fr->ntype;
1253 vdwparam = fr->nbfp;
1254 vdwtype = mdatoms->typeA;
1256 /* Setup water-specific parameters */
1257 inr = nlist->iinr[0];
1258 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1259 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1260 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1261 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1263 jq0 = _mm256_set1_pd(charge[inr+0]);
1264 jq1 = _mm256_set1_pd(charge[inr+1]);
1265 jq2 = _mm256_set1_pd(charge[inr+2]);
1266 vdwjidx0A = 2*vdwtype[inr+0];
1267 qq00 = _mm256_mul_pd(iq0,jq0);
1268 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1269 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1270 qq01 = _mm256_mul_pd(iq0,jq1);
1271 qq02 = _mm256_mul_pd(iq0,jq2);
1272 qq10 = _mm256_mul_pd(iq1,jq0);
1273 qq11 = _mm256_mul_pd(iq1,jq1);
1274 qq12 = _mm256_mul_pd(iq1,jq2);
1275 qq20 = _mm256_mul_pd(iq2,jq0);
1276 qq21 = _mm256_mul_pd(iq2,jq1);
1277 qq22 = _mm256_mul_pd(iq2,jq2);
1279 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1280 rcutoff_scalar = fr->rcoulomb;
1281 rcutoff = _mm256_set1_pd(rcutoff_scalar);
1282 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
1284 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
1285 rvdw = _mm256_set1_pd(fr->rvdw);
1287 /* Avoid stupid compiler warnings */
1288 jnrA = jnrB = jnrC = jnrD = 0;
1289 j_coord_offsetA = 0;
1290 j_coord_offsetB = 0;
1291 j_coord_offsetC = 0;
1292 j_coord_offsetD = 0;
1297 for(iidx=0;iidx<4*DIM;iidx++)
1299 scratch[iidx] = 0.0;
1302 /* Start outer loop over neighborlists */
1303 for(iidx=0; iidx<nri; iidx++)
1305 /* Load shift vector for this list */
1306 i_shift_offset = DIM*shiftidx[iidx];
1308 /* Load limits for loop over neighbors */
1309 j_index_start = jindex[iidx];
1310 j_index_end = jindex[iidx+1];
1312 /* Get outer coordinate index */
1314 i_coord_offset = DIM*inr;
1316 /* Load i particle coords and add shift vector */
1317 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1318 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1320 fix0 = _mm256_setzero_pd();
1321 fiy0 = _mm256_setzero_pd();
1322 fiz0 = _mm256_setzero_pd();
1323 fix1 = _mm256_setzero_pd();
1324 fiy1 = _mm256_setzero_pd();
1325 fiz1 = _mm256_setzero_pd();
1326 fix2 = _mm256_setzero_pd();
1327 fiy2 = _mm256_setzero_pd();
1328 fiz2 = _mm256_setzero_pd();
1330 /* Start inner kernel loop */
1331 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1334 /* Get j neighbor index, and coordinate index */
1336 jnrB = jjnr[jidx+1];
1337 jnrC = jjnr[jidx+2];
1338 jnrD = jjnr[jidx+3];
1339 j_coord_offsetA = DIM*jnrA;
1340 j_coord_offsetB = DIM*jnrB;
1341 j_coord_offsetC = DIM*jnrC;
1342 j_coord_offsetD = DIM*jnrD;
1344 /* load j atom coordinates */
1345 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1346 x+j_coord_offsetC,x+j_coord_offsetD,
1347 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1349 /* Calculate displacement vector */
1350 dx00 = _mm256_sub_pd(ix0,jx0);
1351 dy00 = _mm256_sub_pd(iy0,jy0);
1352 dz00 = _mm256_sub_pd(iz0,jz0);
1353 dx01 = _mm256_sub_pd(ix0,jx1);
1354 dy01 = _mm256_sub_pd(iy0,jy1);
1355 dz01 = _mm256_sub_pd(iz0,jz1);
1356 dx02 = _mm256_sub_pd(ix0,jx2);
1357 dy02 = _mm256_sub_pd(iy0,jy2);
1358 dz02 = _mm256_sub_pd(iz0,jz2);
1359 dx10 = _mm256_sub_pd(ix1,jx0);
1360 dy10 = _mm256_sub_pd(iy1,jy0);
1361 dz10 = _mm256_sub_pd(iz1,jz0);
1362 dx11 = _mm256_sub_pd(ix1,jx1);
1363 dy11 = _mm256_sub_pd(iy1,jy1);
1364 dz11 = _mm256_sub_pd(iz1,jz1);
1365 dx12 = _mm256_sub_pd(ix1,jx2);
1366 dy12 = _mm256_sub_pd(iy1,jy2);
1367 dz12 = _mm256_sub_pd(iz1,jz2);
1368 dx20 = _mm256_sub_pd(ix2,jx0);
1369 dy20 = _mm256_sub_pd(iy2,jy0);
1370 dz20 = _mm256_sub_pd(iz2,jz0);
1371 dx21 = _mm256_sub_pd(ix2,jx1);
1372 dy21 = _mm256_sub_pd(iy2,jy1);
1373 dz21 = _mm256_sub_pd(iz2,jz1);
1374 dx22 = _mm256_sub_pd(ix2,jx2);
1375 dy22 = _mm256_sub_pd(iy2,jy2);
1376 dz22 = _mm256_sub_pd(iz2,jz2);
1378 /* Calculate squared distance and things based on it */
1379 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1380 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1381 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1382 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1383 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1384 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1385 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1386 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1387 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1389 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1390 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1391 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1392 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1393 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1394 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1395 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1396 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1397 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1399 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1400 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1401 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1402 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1403 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1404 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1405 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1406 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1407 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1409 fjx0 = _mm256_setzero_pd();
1410 fjy0 = _mm256_setzero_pd();
1411 fjz0 = _mm256_setzero_pd();
1412 fjx1 = _mm256_setzero_pd();
1413 fjy1 = _mm256_setzero_pd();
1414 fjz1 = _mm256_setzero_pd();
1415 fjx2 = _mm256_setzero_pd();
1416 fjy2 = _mm256_setzero_pd();
1417 fjz2 = _mm256_setzero_pd();
1419 /**************************
1420 * CALCULATE INTERACTIONS *
1421 **************************/
1423 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1426 /* REACTION-FIELD ELECTROSTATICS */
1427 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1429 /* LENNARD-JONES DISPERSION/REPULSION */
1431 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1432 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1434 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1436 fscal = _mm256_add_pd(felec,fvdw);
1438 fscal = _mm256_and_pd(fscal,cutoff_mask);
1440 /* Calculate temporary vectorial force */
1441 tx = _mm256_mul_pd(fscal,dx00);
1442 ty = _mm256_mul_pd(fscal,dy00);
1443 tz = _mm256_mul_pd(fscal,dz00);
1445 /* Update vectorial force */
1446 fix0 = _mm256_add_pd(fix0,tx);
1447 fiy0 = _mm256_add_pd(fiy0,ty);
1448 fiz0 = _mm256_add_pd(fiz0,tz);
1450 fjx0 = _mm256_add_pd(fjx0,tx);
1451 fjy0 = _mm256_add_pd(fjy0,ty);
1452 fjz0 = _mm256_add_pd(fjz0,tz);
1456 /**************************
1457 * CALCULATE INTERACTIONS *
1458 **************************/
1460 if (gmx_mm256_any_lt(rsq01,rcutoff2))
1463 /* REACTION-FIELD ELECTROSTATICS */
1464 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1466 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
1470 fscal = _mm256_and_pd(fscal,cutoff_mask);
1472 /* Calculate temporary vectorial force */
1473 tx = _mm256_mul_pd(fscal,dx01);
1474 ty = _mm256_mul_pd(fscal,dy01);
1475 tz = _mm256_mul_pd(fscal,dz01);
1477 /* Update vectorial force */
1478 fix0 = _mm256_add_pd(fix0,tx);
1479 fiy0 = _mm256_add_pd(fiy0,ty);
1480 fiz0 = _mm256_add_pd(fiz0,tz);
1482 fjx1 = _mm256_add_pd(fjx1,tx);
1483 fjy1 = _mm256_add_pd(fjy1,ty);
1484 fjz1 = _mm256_add_pd(fjz1,tz);
1488 /**************************
1489 * CALCULATE INTERACTIONS *
1490 **************************/
1492 if (gmx_mm256_any_lt(rsq02,rcutoff2))
1495 /* REACTION-FIELD ELECTROSTATICS */
1496 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1498 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
1502 fscal = _mm256_and_pd(fscal,cutoff_mask);
1504 /* Calculate temporary vectorial force */
1505 tx = _mm256_mul_pd(fscal,dx02);
1506 ty = _mm256_mul_pd(fscal,dy02);
1507 tz = _mm256_mul_pd(fscal,dz02);
1509 /* Update vectorial force */
1510 fix0 = _mm256_add_pd(fix0,tx);
1511 fiy0 = _mm256_add_pd(fiy0,ty);
1512 fiz0 = _mm256_add_pd(fiz0,tz);
1514 fjx2 = _mm256_add_pd(fjx2,tx);
1515 fjy2 = _mm256_add_pd(fjy2,ty);
1516 fjz2 = _mm256_add_pd(fjz2,tz);
1520 /**************************
1521 * CALCULATE INTERACTIONS *
1522 **************************/
1524 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1527 /* REACTION-FIELD ELECTROSTATICS */
1528 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1530 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1534 fscal = _mm256_and_pd(fscal,cutoff_mask);
1536 /* Calculate temporary vectorial force */
1537 tx = _mm256_mul_pd(fscal,dx10);
1538 ty = _mm256_mul_pd(fscal,dy10);
1539 tz = _mm256_mul_pd(fscal,dz10);
1541 /* Update vectorial force */
1542 fix1 = _mm256_add_pd(fix1,tx);
1543 fiy1 = _mm256_add_pd(fiy1,ty);
1544 fiz1 = _mm256_add_pd(fiz1,tz);
1546 fjx0 = _mm256_add_pd(fjx0,tx);
1547 fjy0 = _mm256_add_pd(fjy0,ty);
1548 fjz0 = _mm256_add_pd(fjz0,tz);
1552 /**************************
1553 * CALCULATE INTERACTIONS *
1554 **************************/
1556 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1559 /* REACTION-FIELD ELECTROSTATICS */
1560 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1562 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1566 fscal = _mm256_and_pd(fscal,cutoff_mask);
1568 /* Calculate temporary vectorial force */
1569 tx = _mm256_mul_pd(fscal,dx11);
1570 ty = _mm256_mul_pd(fscal,dy11);
1571 tz = _mm256_mul_pd(fscal,dz11);
1573 /* Update vectorial force */
1574 fix1 = _mm256_add_pd(fix1,tx);
1575 fiy1 = _mm256_add_pd(fiy1,ty);
1576 fiz1 = _mm256_add_pd(fiz1,tz);
1578 fjx1 = _mm256_add_pd(fjx1,tx);
1579 fjy1 = _mm256_add_pd(fjy1,ty);
1580 fjz1 = _mm256_add_pd(fjz1,tz);
1584 /**************************
1585 * CALCULATE INTERACTIONS *
1586 **************************/
1588 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1591 /* REACTION-FIELD ELECTROSTATICS */
1592 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1594 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1598 fscal = _mm256_and_pd(fscal,cutoff_mask);
1600 /* Calculate temporary vectorial force */
1601 tx = _mm256_mul_pd(fscal,dx12);
1602 ty = _mm256_mul_pd(fscal,dy12);
1603 tz = _mm256_mul_pd(fscal,dz12);
1605 /* Update vectorial force */
1606 fix1 = _mm256_add_pd(fix1,tx);
1607 fiy1 = _mm256_add_pd(fiy1,ty);
1608 fiz1 = _mm256_add_pd(fiz1,tz);
1610 fjx2 = _mm256_add_pd(fjx2,tx);
1611 fjy2 = _mm256_add_pd(fjy2,ty);
1612 fjz2 = _mm256_add_pd(fjz2,tz);
1616 /**************************
1617 * CALCULATE INTERACTIONS *
1618 **************************/
1620 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1623 /* REACTION-FIELD ELECTROSTATICS */
1624 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1626 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1630 fscal = _mm256_and_pd(fscal,cutoff_mask);
1632 /* Calculate temporary vectorial force */
1633 tx = _mm256_mul_pd(fscal,dx20);
1634 ty = _mm256_mul_pd(fscal,dy20);
1635 tz = _mm256_mul_pd(fscal,dz20);
1637 /* Update vectorial force */
1638 fix2 = _mm256_add_pd(fix2,tx);
1639 fiy2 = _mm256_add_pd(fiy2,ty);
1640 fiz2 = _mm256_add_pd(fiz2,tz);
1642 fjx0 = _mm256_add_pd(fjx0,tx);
1643 fjy0 = _mm256_add_pd(fjy0,ty);
1644 fjz0 = _mm256_add_pd(fjz0,tz);
1648 /**************************
1649 * CALCULATE INTERACTIONS *
1650 **************************/
1652 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1655 /* REACTION-FIELD ELECTROSTATICS */
1656 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1658 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1662 fscal = _mm256_and_pd(fscal,cutoff_mask);
1664 /* Calculate temporary vectorial force */
1665 tx = _mm256_mul_pd(fscal,dx21);
1666 ty = _mm256_mul_pd(fscal,dy21);
1667 tz = _mm256_mul_pd(fscal,dz21);
1669 /* Update vectorial force */
1670 fix2 = _mm256_add_pd(fix2,tx);
1671 fiy2 = _mm256_add_pd(fiy2,ty);
1672 fiz2 = _mm256_add_pd(fiz2,tz);
1674 fjx1 = _mm256_add_pd(fjx1,tx);
1675 fjy1 = _mm256_add_pd(fjy1,ty);
1676 fjz1 = _mm256_add_pd(fjz1,tz);
1680 /**************************
1681 * CALCULATE INTERACTIONS *
1682 **************************/
1684 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1687 /* REACTION-FIELD ELECTROSTATICS */
1688 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1690 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1694 fscal = _mm256_and_pd(fscal,cutoff_mask);
1696 /* Calculate temporary vectorial force */
1697 tx = _mm256_mul_pd(fscal,dx22);
1698 ty = _mm256_mul_pd(fscal,dy22);
1699 tz = _mm256_mul_pd(fscal,dz22);
1701 /* Update vectorial force */
1702 fix2 = _mm256_add_pd(fix2,tx);
1703 fiy2 = _mm256_add_pd(fiy2,ty);
1704 fiz2 = _mm256_add_pd(fiz2,tz);
1706 fjx2 = _mm256_add_pd(fjx2,tx);
1707 fjy2 = _mm256_add_pd(fjy2,ty);
1708 fjz2 = _mm256_add_pd(fjz2,tz);
1712 fjptrA = f+j_coord_offsetA;
1713 fjptrB = f+j_coord_offsetB;
1714 fjptrC = f+j_coord_offsetC;
1715 fjptrD = f+j_coord_offsetD;
1717 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1718 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1720 /* Inner loop uses 277 flops */
1723 if(jidx<j_index_end)
1726 /* Get j neighbor index, and coordinate index */
1727 jnrlistA = jjnr[jidx];
1728 jnrlistB = jjnr[jidx+1];
1729 jnrlistC = jjnr[jidx+2];
1730 jnrlistD = jjnr[jidx+3];
1731 /* Sign of each element will be negative for non-real atoms.
1732 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1733 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1735 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1737 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1738 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1739 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1741 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1742 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1743 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1744 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1745 j_coord_offsetA = DIM*jnrA;
1746 j_coord_offsetB = DIM*jnrB;
1747 j_coord_offsetC = DIM*jnrC;
1748 j_coord_offsetD = DIM*jnrD;
1750 /* load j atom coordinates */
1751 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1752 x+j_coord_offsetC,x+j_coord_offsetD,
1753 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1755 /* Calculate displacement vector */
1756 dx00 = _mm256_sub_pd(ix0,jx0);
1757 dy00 = _mm256_sub_pd(iy0,jy0);
1758 dz00 = _mm256_sub_pd(iz0,jz0);
1759 dx01 = _mm256_sub_pd(ix0,jx1);
1760 dy01 = _mm256_sub_pd(iy0,jy1);
1761 dz01 = _mm256_sub_pd(iz0,jz1);
1762 dx02 = _mm256_sub_pd(ix0,jx2);
1763 dy02 = _mm256_sub_pd(iy0,jy2);
1764 dz02 = _mm256_sub_pd(iz0,jz2);
1765 dx10 = _mm256_sub_pd(ix1,jx0);
1766 dy10 = _mm256_sub_pd(iy1,jy0);
1767 dz10 = _mm256_sub_pd(iz1,jz0);
1768 dx11 = _mm256_sub_pd(ix1,jx1);
1769 dy11 = _mm256_sub_pd(iy1,jy1);
1770 dz11 = _mm256_sub_pd(iz1,jz1);
1771 dx12 = _mm256_sub_pd(ix1,jx2);
1772 dy12 = _mm256_sub_pd(iy1,jy2);
1773 dz12 = _mm256_sub_pd(iz1,jz2);
1774 dx20 = _mm256_sub_pd(ix2,jx0);
1775 dy20 = _mm256_sub_pd(iy2,jy0);
1776 dz20 = _mm256_sub_pd(iz2,jz0);
1777 dx21 = _mm256_sub_pd(ix2,jx1);
1778 dy21 = _mm256_sub_pd(iy2,jy1);
1779 dz21 = _mm256_sub_pd(iz2,jz1);
1780 dx22 = _mm256_sub_pd(ix2,jx2);
1781 dy22 = _mm256_sub_pd(iy2,jy2);
1782 dz22 = _mm256_sub_pd(iz2,jz2);
1784 /* Calculate squared distance and things based on it */
1785 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1786 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1787 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1788 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1789 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1790 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1791 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1792 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1793 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1795 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1796 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1797 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1798 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1799 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1800 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1801 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1802 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1803 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1805 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1806 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1807 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1808 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1809 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1810 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1811 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1812 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1813 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1815 fjx0 = _mm256_setzero_pd();
1816 fjy0 = _mm256_setzero_pd();
1817 fjz0 = _mm256_setzero_pd();
1818 fjx1 = _mm256_setzero_pd();
1819 fjy1 = _mm256_setzero_pd();
1820 fjz1 = _mm256_setzero_pd();
1821 fjx2 = _mm256_setzero_pd();
1822 fjy2 = _mm256_setzero_pd();
1823 fjz2 = _mm256_setzero_pd();
1825 /**************************
1826 * CALCULATE INTERACTIONS *
1827 **************************/
1829 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1832 /* REACTION-FIELD ELECTROSTATICS */
1833 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1835 /* LENNARD-JONES DISPERSION/REPULSION */
1837 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1838 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1840 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1842 fscal = _mm256_add_pd(felec,fvdw);
1844 fscal = _mm256_and_pd(fscal,cutoff_mask);
1846 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1848 /* Calculate temporary vectorial force */
1849 tx = _mm256_mul_pd(fscal,dx00);
1850 ty = _mm256_mul_pd(fscal,dy00);
1851 tz = _mm256_mul_pd(fscal,dz00);
1853 /* Update vectorial force */
1854 fix0 = _mm256_add_pd(fix0,tx);
1855 fiy0 = _mm256_add_pd(fiy0,ty);
1856 fiz0 = _mm256_add_pd(fiz0,tz);
1858 fjx0 = _mm256_add_pd(fjx0,tx);
1859 fjy0 = _mm256_add_pd(fjy0,ty);
1860 fjz0 = _mm256_add_pd(fjz0,tz);
1864 /**************************
1865 * CALCULATE INTERACTIONS *
1866 **************************/
1868 if (gmx_mm256_any_lt(rsq01,rcutoff2))
1871 /* REACTION-FIELD ELECTROSTATICS */
1872 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1874 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
1878 fscal = _mm256_and_pd(fscal,cutoff_mask);
1880 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1882 /* Calculate temporary vectorial force */
1883 tx = _mm256_mul_pd(fscal,dx01);
1884 ty = _mm256_mul_pd(fscal,dy01);
1885 tz = _mm256_mul_pd(fscal,dz01);
1887 /* Update vectorial force */
1888 fix0 = _mm256_add_pd(fix0,tx);
1889 fiy0 = _mm256_add_pd(fiy0,ty);
1890 fiz0 = _mm256_add_pd(fiz0,tz);
1892 fjx1 = _mm256_add_pd(fjx1,tx);
1893 fjy1 = _mm256_add_pd(fjy1,ty);
1894 fjz1 = _mm256_add_pd(fjz1,tz);
1898 /**************************
1899 * CALCULATE INTERACTIONS *
1900 **************************/
1902 if (gmx_mm256_any_lt(rsq02,rcutoff2))
1905 /* REACTION-FIELD ELECTROSTATICS */
1906 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1908 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
1912 fscal = _mm256_and_pd(fscal,cutoff_mask);
1914 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1916 /* Calculate temporary vectorial force */
1917 tx = _mm256_mul_pd(fscal,dx02);
1918 ty = _mm256_mul_pd(fscal,dy02);
1919 tz = _mm256_mul_pd(fscal,dz02);
1921 /* Update vectorial force */
1922 fix0 = _mm256_add_pd(fix0,tx);
1923 fiy0 = _mm256_add_pd(fiy0,ty);
1924 fiz0 = _mm256_add_pd(fiz0,tz);
1926 fjx2 = _mm256_add_pd(fjx2,tx);
1927 fjy2 = _mm256_add_pd(fjy2,ty);
1928 fjz2 = _mm256_add_pd(fjz2,tz);
1932 /**************************
1933 * CALCULATE INTERACTIONS *
1934 **************************/
1936 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1939 /* REACTION-FIELD ELECTROSTATICS */
1940 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1942 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1946 fscal = _mm256_and_pd(fscal,cutoff_mask);
1948 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1950 /* Calculate temporary vectorial force */
1951 tx = _mm256_mul_pd(fscal,dx10);
1952 ty = _mm256_mul_pd(fscal,dy10);
1953 tz = _mm256_mul_pd(fscal,dz10);
1955 /* Update vectorial force */
1956 fix1 = _mm256_add_pd(fix1,tx);
1957 fiy1 = _mm256_add_pd(fiy1,ty);
1958 fiz1 = _mm256_add_pd(fiz1,tz);
1960 fjx0 = _mm256_add_pd(fjx0,tx);
1961 fjy0 = _mm256_add_pd(fjy0,ty);
1962 fjz0 = _mm256_add_pd(fjz0,tz);
1966 /**************************
1967 * CALCULATE INTERACTIONS *
1968 **************************/
1970 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1973 /* REACTION-FIELD ELECTROSTATICS */
1974 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1976 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1980 fscal = _mm256_and_pd(fscal,cutoff_mask);
1982 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1984 /* Calculate temporary vectorial force */
1985 tx = _mm256_mul_pd(fscal,dx11);
1986 ty = _mm256_mul_pd(fscal,dy11);
1987 tz = _mm256_mul_pd(fscal,dz11);
1989 /* Update vectorial force */
1990 fix1 = _mm256_add_pd(fix1,tx);
1991 fiy1 = _mm256_add_pd(fiy1,ty);
1992 fiz1 = _mm256_add_pd(fiz1,tz);
1994 fjx1 = _mm256_add_pd(fjx1,tx);
1995 fjy1 = _mm256_add_pd(fjy1,ty);
1996 fjz1 = _mm256_add_pd(fjz1,tz);
2000 /**************************
2001 * CALCULATE INTERACTIONS *
2002 **************************/
2004 if (gmx_mm256_any_lt(rsq12,rcutoff2))
2007 /* REACTION-FIELD ELECTROSTATICS */
2008 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
2010 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
2014 fscal = _mm256_and_pd(fscal,cutoff_mask);
2016 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2018 /* Calculate temporary vectorial force */
2019 tx = _mm256_mul_pd(fscal,dx12);
2020 ty = _mm256_mul_pd(fscal,dy12);
2021 tz = _mm256_mul_pd(fscal,dz12);
2023 /* Update vectorial force */
2024 fix1 = _mm256_add_pd(fix1,tx);
2025 fiy1 = _mm256_add_pd(fiy1,ty);
2026 fiz1 = _mm256_add_pd(fiz1,tz);
2028 fjx2 = _mm256_add_pd(fjx2,tx);
2029 fjy2 = _mm256_add_pd(fjy2,ty);
2030 fjz2 = _mm256_add_pd(fjz2,tz);
2034 /**************************
2035 * CALCULATE INTERACTIONS *
2036 **************************/
2038 if (gmx_mm256_any_lt(rsq20,rcutoff2))
2041 /* REACTION-FIELD ELECTROSTATICS */
2042 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
2044 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
2048 fscal = _mm256_and_pd(fscal,cutoff_mask);
2050 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2052 /* Calculate temporary vectorial force */
2053 tx = _mm256_mul_pd(fscal,dx20);
2054 ty = _mm256_mul_pd(fscal,dy20);
2055 tz = _mm256_mul_pd(fscal,dz20);
2057 /* Update vectorial force */
2058 fix2 = _mm256_add_pd(fix2,tx);
2059 fiy2 = _mm256_add_pd(fiy2,ty);
2060 fiz2 = _mm256_add_pd(fiz2,tz);
2062 fjx0 = _mm256_add_pd(fjx0,tx);
2063 fjy0 = _mm256_add_pd(fjy0,ty);
2064 fjz0 = _mm256_add_pd(fjz0,tz);
2068 /**************************
2069 * CALCULATE INTERACTIONS *
2070 **************************/
2072 if (gmx_mm256_any_lt(rsq21,rcutoff2))
2075 /* REACTION-FIELD ELECTROSTATICS */
2076 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
2078 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
2082 fscal = _mm256_and_pd(fscal,cutoff_mask);
2084 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2086 /* Calculate temporary vectorial force */
2087 tx = _mm256_mul_pd(fscal,dx21);
2088 ty = _mm256_mul_pd(fscal,dy21);
2089 tz = _mm256_mul_pd(fscal,dz21);
2091 /* Update vectorial force */
2092 fix2 = _mm256_add_pd(fix2,tx);
2093 fiy2 = _mm256_add_pd(fiy2,ty);
2094 fiz2 = _mm256_add_pd(fiz2,tz);
2096 fjx1 = _mm256_add_pd(fjx1,tx);
2097 fjy1 = _mm256_add_pd(fjy1,ty);
2098 fjz1 = _mm256_add_pd(fjz1,tz);
2102 /**************************
2103 * CALCULATE INTERACTIONS *
2104 **************************/
2106 if (gmx_mm256_any_lt(rsq22,rcutoff2))
2109 /* REACTION-FIELD ELECTROSTATICS */
2110 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
2112 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2116 fscal = _mm256_and_pd(fscal,cutoff_mask);
2118 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2120 /* Calculate temporary vectorial force */
2121 tx = _mm256_mul_pd(fscal,dx22);
2122 ty = _mm256_mul_pd(fscal,dy22);
2123 tz = _mm256_mul_pd(fscal,dz22);
2125 /* Update vectorial force */
2126 fix2 = _mm256_add_pd(fix2,tx);
2127 fiy2 = _mm256_add_pd(fiy2,ty);
2128 fiz2 = _mm256_add_pd(fiz2,tz);
2130 fjx2 = _mm256_add_pd(fjx2,tx);
2131 fjy2 = _mm256_add_pd(fjy2,ty);
2132 fjz2 = _mm256_add_pd(fjz2,tz);
2136 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2137 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2138 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2139 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2141 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2142 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2144 /* Inner loop uses 277 flops */
2147 /* End of innermost loop */
2149 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2150 f+i_coord_offset,fshift+i_shift_offset);
2152 /* Increment number of inner iterations */
2153 inneriter += j_index_end - j_index_start;
2155 /* Outer loop uses 18 flops */
2158 /* Increment number of outer iterations */
2161 /* Update outer/inner flops */
2163 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);