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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
46 #include "gromacs/math/vec.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Water3
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
95 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
96 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
97 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
98 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
100 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
101 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
102 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
105 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
110 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
113 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
114 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
115 __m256d dummy_mask,cutoff_mask;
116 __m128 tmpmask0,tmpmask1;
117 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
118 __m256d one = _mm256_set1_pd(1.0);
119 __m256d two = _mm256_set1_pd(2.0);
125 jindex = nlist->jindex;
127 shiftidx = nlist->shift;
129 shiftvec = fr->shift_vec[0];
130 fshift = fr->fshift[0];
131 facel = _mm256_set1_pd(fr->epsfac);
132 charge = mdatoms->chargeA;
133 krf = _mm256_set1_pd(fr->ic->k_rf);
134 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
135 crf = _mm256_set1_pd(fr->ic->c_rf);
136 nvdwtype = fr->ntype;
138 vdwtype = mdatoms->typeA;
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
143 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
144 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
145 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
147 jq0 = _mm256_set1_pd(charge[inr+0]);
148 jq1 = _mm256_set1_pd(charge[inr+1]);
149 jq2 = _mm256_set1_pd(charge[inr+2]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 qq00 = _mm256_mul_pd(iq0,jq0);
152 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
153 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
154 qq01 = _mm256_mul_pd(iq0,jq1);
155 qq02 = _mm256_mul_pd(iq0,jq2);
156 qq10 = _mm256_mul_pd(iq1,jq0);
157 qq11 = _mm256_mul_pd(iq1,jq1);
158 qq12 = _mm256_mul_pd(iq1,jq2);
159 qq20 = _mm256_mul_pd(iq2,jq0);
160 qq21 = _mm256_mul_pd(iq2,jq1);
161 qq22 = _mm256_mul_pd(iq2,jq2);
163 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
164 rcutoff_scalar = fr->rcoulomb;
165 rcutoff = _mm256_set1_pd(rcutoff_scalar);
166 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
168 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
169 rvdw = _mm256_set1_pd(fr->rvdw);
171 /* Avoid stupid compiler warnings */
172 jnrA = jnrB = jnrC = jnrD = 0;
181 for(iidx=0;iidx<4*DIM;iidx++)
186 /* Start outer loop over neighborlists */
187 for(iidx=0; iidx<nri; iidx++)
189 /* Load shift vector for this list */
190 i_shift_offset = DIM*shiftidx[iidx];
192 /* Load limits for loop over neighbors */
193 j_index_start = jindex[iidx];
194 j_index_end = jindex[iidx+1];
196 /* Get outer coordinate index */
198 i_coord_offset = DIM*inr;
200 /* Load i particle coords and add shift vector */
201 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
202 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
204 fix0 = _mm256_setzero_pd();
205 fiy0 = _mm256_setzero_pd();
206 fiz0 = _mm256_setzero_pd();
207 fix1 = _mm256_setzero_pd();
208 fiy1 = _mm256_setzero_pd();
209 fiz1 = _mm256_setzero_pd();
210 fix2 = _mm256_setzero_pd();
211 fiy2 = _mm256_setzero_pd();
212 fiz2 = _mm256_setzero_pd();
214 /* Reset potential sums */
215 velecsum = _mm256_setzero_pd();
216 vvdwsum = _mm256_setzero_pd();
218 /* Start inner kernel loop */
219 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
222 /* Get j neighbor index, and coordinate index */
227 j_coord_offsetA = DIM*jnrA;
228 j_coord_offsetB = DIM*jnrB;
229 j_coord_offsetC = DIM*jnrC;
230 j_coord_offsetD = DIM*jnrD;
232 /* load j atom coordinates */
233 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
234 x+j_coord_offsetC,x+j_coord_offsetD,
235 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
237 /* Calculate displacement vector */
238 dx00 = _mm256_sub_pd(ix0,jx0);
239 dy00 = _mm256_sub_pd(iy0,jy0);
240 dz00 = _mm256_sub_pd(iz0,jz0);
241 dx01 = _mm256_sub_pd(ix0,jx1);
242 dy01 = _mm256_sub_pd(iy0,jy1);
243 dz01 = _mm256_sub_pd(iz0,jz1);
244 dx02 = _mm256_sub_pd(ix0,jx2);
245 dy02 = _mm256_sub_pd(iy0,jy2);
246 dz02 = _mm256_sub_pd(iz0,jz2);
247 dx10 = _mm256_sub_pd(ix1,jx0);
248 dy10 = _mm256_sub_pd(iy1,jy0);
249 dz10 = _mm256_sub_pd(iz1,jz0);
250 dx11 = _mm256_sub_pd(ix1,jx1);
251 dy11 = _mm256_sub_pd(iy1,jy1);
252 dz11 = _mm256_sub_pd(iz1,jz1);
253 dx12 = _mm256_sub_pd(ix1,jx2);
254 dy12 = _mm256_sub_pd(iy1,jy2);
255 dz12 = _mm256_sub_pd(iz1,jz2);
256 dx20 = _mm256_sub_pd(ix2,jx0);
257 dy20 = _mm256_sub_pd(iy2,jy0);
258 dz20 = _mm256_sub_pd(iz2,jz0);
259 dx21 = _mm256_sub_pd(ix2,jx1);
260 dy21 = _mm256_sub_pd(iy2,jy1);
261 dz21 = _mm256_sub_pd(iz2,jz1);
262 dx22 = _mm256_sub_pd(ix2,jx2);
263 dy22 = _mm256_sub_pd(iy2,jy2);
264 dz22 = _mm256_sub_pd(iz2,jz2);
266 /* Calculate squared distance and things based on it */
267 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
268 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
269 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
270 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
271 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
272 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
273 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
274 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
275 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
277 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
278 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
279 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
280 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
281 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
282 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
283 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
284 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
285 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
287 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
288 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
289 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
290 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
291 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
292 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
293 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
294 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
295 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
297 fjx0 = _mm256_setzero_pd();
298 fjy0 = _mm256_setzero_pd();
299 fjz0 = _mm256_setzero_pd();
300 fjx1 = _mm256_setzero_pd();
301 fjy1 = _mm256_setzero_pd();
302 fjz1 = _mm256_setzero_pd();
303 fjx2 = _mm256_setzero_pd();
304 fjy2 = _mm256_setzero_pd();
305 fjz2 = _mm256_setzero_pd();
307 /**************************
308 * CALCULATE INTERACTIONS *
309 **************************/
311 if (gmx_mm256_any_lt(rsq00,rcutoff2))
314 /* REACTION-FIELD ELECTROSTATICS */
315 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
316 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
318 /* LENNARD-JONES DISPERSION/REPULSION */
320 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
321 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
322 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
323 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) ,
324 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
325 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
327 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
329 /* Update potential sum for this i atom from the interaction with this j atom. */
330 velec = _mm256_and_pd(velec,cutoff_mask);
331 velecsum = _mm256_add_pd(velecsum,velec);
332 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
333 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
335 fscal = _mm256_add_pd(felec,fvdw);
337 fscal = _mm256_and_pd(fscal,cutoff_mask);
339 /* Calculate temporary vectorial force */
340 tx = _mm256_mul_pd(fscal,dx00);
341 ty = _mm256_mul_pd(fscal,dy00);
342 tz = _mm256_mul_pd(fscal,dz00);
344 /* Update vectorial force */
345 fix0 = _mm256_add_pd(fix0,tx);
346 fiy0 = _mm256_add_pd(fiy0,ty);
347 fiz0 = _mm256_add_pd(fiz0,tz);
349 fjx0 = _mm256_add_pd(fjx0,tx);
350 fjy0 = _mm256_add_pd(fjy0,ty);
351 fjz0 = _mm256_add_pd(fjz0,tz);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 if (gmx_mm256_any_lt(rsq01,rcutoff2))
362 /* REACTION-FIELD ELECTROSTATICS */
363 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
364 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
366 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velec = _mm256_and_pd(velec,cutoff_mask);
370 velecsum = _mm256_add_pd(velecsum,velec);
374 fscal = _mm256_and_pd(fscal,cutoff_mask);
376 /* Calculate temporary vectorial force */
377 tx = _mm256_mul_pd(fscal,dx01);
378 ty = _mm256_mul_pd(fscal,dy01);
379 tz = _mm256_mul_pd(fscal,dz01);
381 /* Update vectorial force */
382 fix0 = _mm256_add_pd(fix0,tx);
383 fiy0 = _mm256_add_pd(fiy0,ty);
384 fiz0 = _mm256_add_pd(fiz0,tz);
386 fjx1 = _mm256_add_pd(fjx1,tx);
387 fjy1 = _mm256_add_pd(fjy1,ty);
388 fjz1 = _mm256_add_pd(fjz1,tz);
392 /**************************
393 * CALCULATE INTERACTIONS *
394 **************************/
396 if (gmx_mm256_any_lt(rsq02,rcutoff2))
399 /* REACTION-FIELD ELECTROSTATICS */
400 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
401 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
403 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velec = _mm256_and_pd(velec,cutoff_mask);
407 velecsum = _mm256_add_pd(velecsum,velec);
411 fscal = _mm256_and_pd(fscal,cutoff_mask);
413 /* Calculate temporary vectorial force */
414 tx = _mm256_mul_pd(fscal,dx02);
415 ty = _mm256_mul_pd(fscal,dy02);
416 tz = _mm256_mul_pd(fscal,dz02);
418 /* Update vectorial force */
419 fix0 = _mm256_add_pd(fix0,tx);
420 fiy0 = _mm256_add_pd(fiy0,ty);
421 fiz0 = _mm256_add_pd(fiz0,tz);
423 fjx2 = _mm256_add_pd(fjx2,tx);
424 fjy2 = _mm256_add_pd(fjy2,ty);
425 fjz2 = _mm256_add_pd(fjz2,tz);
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 if (gmx_mm256_any_lt(rsq10,rcutoff2))
436 /* REACTION-FIELD ELECTROSTATICS */
437 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
438 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
440 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velec = _mm256_and_pd(velec,cutoff_mask);
444 velecsum = _mm256_add_pd(velecsum,velec);
448 fscal = _mm256_and_pd(fscal,cutoff_mask);
450 /* Calculate temporary vectorial force */
451 tx = _mm256_mul_pd(fscal,dx10);
452 ty = _mm256_mul_pd(fscal,dy10);
453 tz = _mm256_mul_pd(fscal,dz10);
455 /* Update vectorial force */
456 fix1 = _mm256_add_pd(fix1,tx);
457 fiy1 = _mm256_add_pd(fiy1,ty);
458 fiz1 = _mm256_add_pd(fiz1,tz);
460 fjx0 = _mm256_add_pd(fjx0,tx);
461 fjy0 = _mm256_add_pd(fjy0,ty);
462 fjz0 = _mm256_add_pd(fjz0,tz);
466 /**************************
467 * CALCULATE INTERACTIONS *
468 **************************/
470 if (gmx_mm256_any_lt(rsq11,rcutoff2))
473 /* REACTION-FIELD ELECTROSTATICS */
474 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
475 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
477 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
479 /* Update potential sum for this i atom from the interaction with this j atom. */
480 velec = _mm256_and_pd(velec,cutoff_mask);
481 velecsum = _mm256_add_pd(velecsum,velec);
485 fscal = _mm256_and_pd(fscal,cutoff_mask);
487 /* Calculate temporary vectorial force */
488 tx = _mm256_mul_pd(fscal,dx11);
489 ty = _mm256_mul_pd(fscal,dy11);
490 tz = _mm256_mul_pd(fscal,dz11);
492 /* Update vectorial force */
493 fix1 = _mm256_add_pd(fix1,tx);
494 fiy1 = _mm256_add_pd(fiy1,ty);
495 fiz1 = _mm256_add_pd(fiz1,tz);
497 fjx1 = _mm256_add_pd(fjx1,tx);
498 fjy1 = _mm256_add_pd(fjy1,ty);
499 fjz1 = _mm256_add_pd(fjz1,tz);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 if (gmx_mm256_any_lt(rsq12,rcutoff2))
510 /* REACTION-FIELD ELECTROSTATICS */
511 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
512 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
514 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
516 /* Update potential sum for this i atom from the interaction with this j atom. */
517 velec = _mm256_and_pd(velec,cutoff_mask);
518 velecsum = _mm256_add_pd(velecsum,velec);
522 fscal = _mm256_and_pd(fscal,cutoff_mask);
524 /* Calculate temporary vectorial force */
525 tx = _mm256_mul_pd(fscal,dx12);
526 ty = _mm256_mul_pd(fscal,dy12);
527 tz = _mm256_mul_pd(fscal,dz12);
529 /* Update vectorial force */
530 fix1 = _mm256_add_pd(fix1,tx);
531 fiy1 = _mm256_add_pd(fiy1,ty);
532 fiz1 = _mm256_add_pd(fiz1,tz);
534 fjx2 = _mm256_add_pd(fjx2,tx);
535 fjy2 = _mm256_add_pd(fjy2,ty);
536 fjz2 = _mm256_add_pd(fjz2,tz);
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 if (gmx_mm256_any_lt(rsq20,rcutoff2))
547 /* REACTION-FIELD ELECTROSTATICS */
548 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
549 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
551 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velec = _mm256_and_pd(velec,cutoff_mask);
555 velecsum = _mm256_add_pd(velecsum,velec);
559 fscal = _mm256_and_pd(fscal,cutoff_mask);
561 /* Calculate temporary vectorial force */
562 tx = _mm256_mul_pd(fscal,dx20);
563 ty = _mm256_mul_pd(fscal,dy20);
564 tz = _mm256_mul_pd(fscal,dz20);
566 /* Update vectorial force */
567 fix2 = _mm256_add_pd(fix2,tx);
568 fiy2 = _mm256_add_pd(fiy2,ty);
569 fiz2 = _mm256_add_pd(fiz2,tz);
571 fjx0 = _mm256_add_pd(fjx0,tx);
572 fjy0 = _mm256_add_pd(fjy0,ty);
573 fjz0 = _mm256_add_pd(fjz0,tz);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 if (gmx_mm256_any_lt(rsq21,rcutoff2))
584 /* REACTION-FIELD ELECTROSTATICS */
585 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
586 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
588 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
590 /* Update potential sum for this i atom from the interaction with this j atom. */
591 velec = _mm256_and_pd(velec,cutoff_mask);
592 velecsum = _mm256_add_pd(velecsum,velec);
596 fscal = _mm256_and_pd(fscal,cutoff_mask);
598 /* Calculate temporary vectorial force */
599 tx = _mm256_mul_pd(fscal,dx21);
600 ty = _mm256_mul_pd(fscal,dy21);
601 tz = _mm256_mul_pd(fscal,dz21);
603 /* Update vectorial force */
604 fix2 = _mm256_add_pd(fix2,tx);
605 fiy2 = _mm256_add_pd(fiy2,ty);
606 fiz2 = _mm256_add_pd(fiz2,tz);
608 fjx1 = _mm256_add_pd(fjx1,tx);
609 fjy1 = _mm256_add_pd(fjy1,ty);
610 fjz1 = _mm256_add_pd(fjz1,tz);
614 /**************************
615 * CALCULATE INTERACTIONS *
616 **************************/
618 if (gmx_mm256_any_lt(rsq22,rcutoff2))
621 /* REACTION-FIELD ELECTROSTATICS */
622 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
623 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
625 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
627 /* Update potential sum for this i atom from the interaction with this j atom. */
628 velec = _mm256_and_pd(velec,cutoff_mask);
629 velecsum = _mm256_add_pd(velecsum,velec);
633 fscal = _mm256_and_pd(fscal,cutoff_mask);
635 /* Calculate temporary vectorial force */
636 tx = _mm256_mul_pd(fscal,dx22);
637 ty = _mm256_mul_pd(fscal,dy22);
638 tz = _mm256_mul_pd(fscal,dz22);
640 /* Update vectorial force */
641 fix2 = _mm256_add_pd(fix2,tx);
642 fiy2 = _mm256_add_pd(fiy2,ty);
643 fiz2 = _mm256_add_pd(fiz2,tz);
645 fjx2 = _mm256_add_pd(fjx2,tx);
646 fjy2 = _mm256_add_pd(fjy2,ty);
647 fjz2 = _mm256_add_pd(fjz2,tz);
651 fjptrA = f+j_coord_offsetA;
652 fjptrB = f+j_coord_offsetB;
653 fjptrC = f+j_coord_offsetC;
654 fjptrD = f+j_coord_offsetD;
656 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
657 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
659 /* Inner loop uses 342 flops */
665 /* Get j neighbor index, and coordinate index */
666 jnrlistA = jjnr[jidx];
667 jnrlistB = jjnr[jidx+1];
668 jnrlistC = jjnr[jidx+2];
669 jnrlistD = jjnr[jidx+3];
670 /* Sign of each element will be negative for non-real atoms.
671 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
672 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
674 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
676 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
677 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
678 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
680 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
681 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
682 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
683 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
684 j_coord_offsetA = DIM*jnrA;
685 j_coord_offsetB = DIM*jnrB;
686 j_coord_offsetC = DIM*jnrC;
687 j_coord_offsetD = DIM*jnrD;
689 /* load j atom coordinates */
690 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
691 x+j_coord_offsetC,x+j_coord_offsetD,
692 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
694 /* Calculate displacement vector */
695 dx00 = _mm256_sub_pd(ix0,jx0);
696 dy00 = _mm256_sub_pd(iy0,jy0);
697 dz00 = _mm256_sub_pd(iz0,jz0);
698 dx01 = _mm256_sub_pd(ix0,jx1);
699 dy01 = _mm256_sub_pd(iy0,jy1);
700 dz01 = _mm256_sub_pd(iz0,jz1);
701 dx02 = _mm256_sub_pd(ix0,jx2);
702 dy02 = _mm256_sub_pd(iy0,jy2);
703 dz02 = _mm256_sub_pd(iz0,jz2);
704 dx10 = _mm256_sub_pd(ix1,jx0);
705 dy10 = _mm256_sub_pd(iy1,jy0);
706 dz10 = _mm256_sub_pd(iz1,jz0);
707 dx11 = _mm256_sub_pd(ix1,jx1);
708 dy11 = _mm256_sub_pd(iy1,jy1);
709 dz11 = _mm256_sub_pd(iz1,jz1);
710 dx12 = _mm256_sub_pd(ix1,jx2);
711 dy12 = _mm256_sub_pd(iy1,jy2);
712 dz12 = _mm256_sub_pd(iz1,jz2);
713 dx20 = _mm256_sub_pd(ix2,jx0);
714 dy20 = _mm256_sub_pd(iy2,jy0);
715 dz20 = _mm256_sub_pd(iz2,jz0);
716 dx21 = _mm256_sub_pd(ix2,jx1);
717 dy21 = _mm256_sub_pd(iy2,jy1);
718 dz21 = _mm256_sub_pd(iz2,jz1);
719 dx22 = _mm256_sub_pd(ix2,jx2);
720 dy22 = _mm256_sub_pd(iy2,jy2);
721 dz22 = _mm256_sub_pd(iz2,jz2);
723 /* Calculate squared distance and things based on it */
724 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
725 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
726 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
727 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
728 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
729 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
730 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
731 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
732 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
734 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
735 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
736 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
737 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
738 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
739 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
740 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
741 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
742 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
744 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
745 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
746 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
747 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
748 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
749 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
750 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
751 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
752 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
754 fjx0 = _mm256_setzero_pd();
755 fjy0 = _mm256_setzero_pd();
756 fjz0 = _mm256_setzero_pd();
757 fjx1 = _mm256_setzero_pd();
758 fjy1 = _mm256_setzero_pd();
759 fjz1 = _mm256_setzero_pd();
760 fjx2 = _mm256_setzero_pd();
761 fjy2 = _mm256_setzero_pd();
762 fjz2 = _mm256_setzero_pd();
764 /**************************
765 * CALCULATE INTERACTIONS *
766 **************************/
768 if (gmx_mm256_any_lt(rsq00,rcutoff2))
771 /* REACTION-FIELD ELECTROSTATICS */
772 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
773 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
775 /* LENNARD-JONES DISPERSION/REPULSION */
777 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
778 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
779 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
780 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) ,
781 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
782 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
784 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
786 /* Update potential sum for this i atom from the interaction with this j atom. */
787 velec = _mm256_and_pd(velec,cutoff_mask);
788 velec = _mm256_andnot_pd(dummy_mask,velec);
789 velecsum = _mm256_add_pd(velecsum,velec);
790 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
791 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
792 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
794 fscal = _mm256_add_pd(felec,fvdw);
796 fscal = _mm256_and_pd(fscal,cutoff_mask);
798 fscal = _mm256_andnot_pd(dummy_mask,fscal);
800 /* Calculate temporary vectorial force */
801 tx = _mm256_mul_pd(fscal,dx00);
802 ty = _mm256_mul_pd(fscal,dy00);
803 tz = _mm256_mul_pd(fscal,dz00);
805 /* Update vectorial force */
806 fix0 = _mm256_add_pd(fix0,tx);
807 fiy0 = _mm256_add_pd(fiy0,ty);
808 fiz0 = _mm256_add_pd(fiz0,tz);
810 fjx0 = _mm256_add_pd(fjx0,tx);
811 fjy0 = _mm256_add_pd(fjy0,ty);
812 fjz0 = _mm256_add_pd(fjz0,tz);
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 if (gmx_mm256_any_lt(rsq01,rcutoff2))
823 /* REACTION-FIELD ELECTROSTATICS */
824 velec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
825 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
827 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
829 /* Update potential sum for this i atom from the interaction with this j atom. */
830 velec = _mm256_and_pd(velec,cutoff_mask);
831 velec = _mm256_andnot_pd(dummy_mask,velec);
832 velecsum = _mm256_add_pd(velecsum,velec);
836 fscal = _mm256_and_pd(fscal,cutoff_mask);
838 fscal = _mm256_andnot_pd(dummy_mask,fscal);
840 /* Calculate temporary vectorial force */
841 tx = _mm256_mul_pd(fscal,dx01);
842 ty = _mm256_mul_pd(fscal,dy01);
843 tz = _mm256_mul_pd(fscal,dz01);
845 /* Update vectorial force */
846 fix0 = _mm256_add_pd(fix0,tx);
847 fiy0 = _mm256_add_pd(fiy0,ty);
848 fiz0 = _mm256_add_pd(fiz0,tz);
850 fjx1 = _mm256_add_pd(fjx1,tx);
851 fjy1 = _mm256_add_pd(fjy1,ty);
852 fjz1 = _mm256_add_pd(fjz1,tz);
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 if (gmx_mm256_any_lt(rsq02,rcutoff2))
863 /* REACTION-FIELD ELECTROSTATICS */
864 velec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
865 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
867 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
869 /* Update potential sum for this i atom from the interaction with this j atom. */
870 velec = _mm256_and_pd(velec,cutoff_mask);
871 velec = _mm256_andnot_pd(dummy_mask,velec);
872 velecsum = _mm256_add_pd(velecsum,velec);
876 fscal = _mm256_and_pd(fscal,cutoff_mask);
878 fscal = _mm256_andnot_pd(dummy_mask,fscal);
880 /* Calculate temporary vectorial force */
881 tx = _mm256_mul_pd(fscal,dx02);
882 ty = _mm256_mul_pd(fscal,dy02);
883 tz = _mm256_mul_pd(fscal,dz02);
885 /* Update vectorial force */
886 fix0 = _mm256_add_pd(fix0,tx);
887 fiy0 = _mm256_add_pd(fiy0,ty);
888 fiz0 = _mm256_add_pd(fiz0,tz);
890 fjx2 = _mm256_add_pd(fjx2,tx);
891 fjy2 = _mm256_add_pd(fjy2,ty);
892 fjz2 = _mm256_add_pd(fjz2,tz);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 if (gmx_mm256_any_lt(rsq10,rcutoff2))
903 /* REACTION-FIELD ELECTROSTATICS */
904 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
905 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
907 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
909 /* Update potential sum for this i atom from the interaction with this j atom. */
910 velec = _mm256_and_pd(velec,cutoff_mask);
911 velec = _mm256_andnot_pd(dummy_mask,velec);
912 velecsum = _mm256_add_pd(velecsum,velec);
916 fscal = _mm256_and_pd(fscal,cutoff_mask);
918 fscal = _mm256_andnot_pd(dummy_mask,fscal);
920 /* Calculate temporary vectorial force */
921 tx = _mm256_mul_pd(fscal,dx10);
922 ty = _mm256_mul_pd(fscal,dy10);
923 tz = _mm256_mul_pd(fscal,dz10);
925 /* Update vectorial force */
926 fix1 = _mm256_add_pd(fix1,tx);
927 fiy1 = _mm256_add_pd(fiy1,ty);
928 fiz1 = _mm256_add_pd(fiz1,tz);
930 fjx0 = _mm256_add_pd(fjx0,tx);
931 fjy0 = _mm256_add_pd(fjy0,ty);
932 fjz0 = _mm256_add_pd(fjz0,tz);
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 if (gmx_mm256_any_lt(rsq11,rcutoff2))
943 /* REACTION-FIELD ELECTROSTATICS */
944 velec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
945 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
947 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
949 /* Update potential sum for this i atom from the interaction with this j atom. */
950 velec = _mm256_and_pd(velec,cutoff_mask);
951 velec = _mm256_andnot_pd(dummy_mask,velec);
952 velecsum = _mm256_add_pd(velecsum,velec);
956 fscal = _mm256_and_pd(fscal,cutoff_mask);
958 fscal = _mm256_andnot_pd(dummy_mask,fscal);
960 /* Calculate temporary vectorial force */
961 tx = _mm256_mul_pd(fscal,dx11);
962 ty = _mm256_mul_pd(fscal,dy11);
963 tz = _mm256_mul_pd(fscal,dz11);
965 /* Update vectorial force */
966 fix1 = _mm256_add_pd(fix1,tx);
967 fiy1 = _mm256_add_pd(fiy1,ty);
968 fiz1 = _mm256_add_pd(fiz1,tz);
970 fjx1 = _mm256_add_pd(fjx1,tx);
971 fjy1 = _mm256_add_pd(fjy1,ty);
972 fjz1 = _mm256_add_pd(fjz1,tz);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 if (gmx_mm256_any_lt(rsq12,rcutoff2))
983 /* REACTION-FIELD ELECTROSTATICS */
984 velec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
985 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
987 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
989 /* Update potential sum for this i atom from the interaction with this j atom. */
990 velec = _mm256_and_pd(velec,cutoff_mask);
991 velec = _mm256_andnot_pd(dummy_mask,velec);
992 velecsum = _mm256_add_pd(velecsum,velec);
996 fscal = _mm256_and_pd(fscal,cutoff_mask);
998 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1000 /* Calculate temporary vectorial force */
1001 tx = _mm256_mul_pd(fscal,dx12);
1002 ty = _mm256_mul_pd(fscal,dy12);
1003 tz = _mm256_mul_pd(fscal,dz12);
1005 /* Update vectorial force */
1006 fix1 = _mm256_add_pd(fix1,tx);
1007 fiy1 = _mm256_add_pd(fiy1,ty);
1008 fiz1 = _mm256_add_pd(fiz1,tz);
1010 fjx2 = _mm256_add_pd(fjx2,tx);
1011 fjy2 = _mm256_add_pd(fjy2,ty);
1012 fjz2 = _mm256_add_pd(fjz2,tz);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1023 /* REACTION-FIELD ELECTROSTATICS */
1024 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
1025 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1027 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1029 /* Update potential sum for this i atom from the interaction with this j atom. */
1030 velec = _mm256_and_pd(velec,cutoff_mask);
1031 velec = _mm256_andnot_pd(dummy_mask,velec);
1032 velecsum = _mm256_add_pd(velecsum,velec);
1036 fscal = _mm256_and_pd(fscal,cutoff_mask);
1038 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1040 /* Calculate temporary vectorial force */
1041 tx = _mm256_mul_pd(fscal,dx20);
1042 ty = _mm256_mul_pd(fscal,dy20);
1043 tz = _mm256_mul_pd(fscal,dz20);
1045 /* Update vectorial force */
1046 fix2 = _mm256_add_pd(fix2,tx);
1047 fiy2 = _mm256_add_pd(fiy2,ty);
1048 fiz2 = _mm256_add_pd(fiz2,tz);
1050 fjx0 = _mm256_add_pd(fjx0,tx);
1051 fjy0 = _mm256_add_pd(fjy0,ty);
1052 fjz0 = _mm256_add_pd(fjz0,tz);
1056 /**************************
1057 * CALCULATE INTERACTIONS *
1058 **************************/
1060 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1063 /* REACTION-FIELD ELECTROSTATICS */
1064 velec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
1065 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1067 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1069 /* Update potential sum for this i atom from the interaction with this j atom. */
1070 velec = _mm256_and_pd(velec,cutoff_mask);
1071 velec = _mm256_andnot_pd(dummy_mask,velec);
1072 velecsum = _mm256_add_pd(velecsum,velec);
1076 fscal = _mm256_and_pd(fscal,cutoff_mask);
1078 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1080 /* Calculate temporary vectorial force */
1081 tx = _mm256_mul_pd(fscal,dx21);
1082 ty = _mm256_mul_pd(fscal,dy21);
1083 tz = _mm256_mul_pd(fscal,dz21);
1085 /* Update vectorial force */
1086 fix2 = _mm256_add_pd(fix2,tx);
1087 fiy2 = _mm256_add_pd(fiy2,ty);
1088 fiz2 = _mm256_add_pd(fiz2,tz);
1090 fjx1 = _mm256_add_pd(fjx1,tx);
1091 fjy1 = _mm256_add_pd(fjy1,ty);
1092 fjz1 = _mm256_add_pd(fjz1,tz);
1096 /**************************
1097 * CALCULATE INTERACTIONS *
1098 **************************/
1100 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1103 /* REACTION-FIELD ELECTROSTATICS */
1104 velec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
1105 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1107 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1109 /* Update potential sum for this i atom from the interaction with this j atom. */
1110 velec = _mm256_and_pd(velec,cutoff_mask);
1111 velec = _mm256_andnot_pd(dummy_mask,velec);
1112 velecsum = _mm256_add_pd(velecsum,velec);
1116 fscal = _mm256_and_pd(fscal,cutoff_mask);
1118 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1120 /* Calculate temporary vectorial force */
1121 tx = _mm256_mul_pd(fscal,dx22);
1122 ty = _mm256_mul_pd(fscal,dy22);
1123 tz = _mm256_mul_pd(fscal,dz22);
1125 /* Update vectorial force */
1126 fix2 = _mm256_add_pd(fix2,tx);
1127 fiy2 = _mm256_add_pd(fiy2,ty);
1128 fiz2 = _mm256_add_pd(fiz2,tz);
1130 fjx2 = _mm256_add_pd(fjx2,tx);
1131 fjy2 = _mm256_add_pd(fjy2,ty);
1132 fjz2 = _mm256_add_pd(fjz2,tz);
1136 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1137 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1138 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1139 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1141 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1142 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1144 /* Inner loop uses 342 flops */
1147 /* End of innermost loop */
1149 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1150 f+i_coord_offset,fshift+i_shift_offset);
1153 /* Update potential energies */
1154 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1155 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1157 /* Increment number of inner iterations */
1158 inneriter += j_index_end - j_index_start;
1160 /* Outer loop uses 20 flops */
1163 /* Increment number of outer iterations */
1166 /* Update outer/inner flops */
1168 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*342);
1171 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_256_double
1172 * Electrostatics interaction: ReactionField
1173 * VdW interaction: LennardJones
1174 * Geometry: Water3-Water3
1175 * Calculate force/pot: Force
1178 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_256_double
1179 (t_nblist * gmx_restrict nlist,
1180 rvec * gmx_restrict xx,
1181 rvec * gmx_restrict ff,
1182 t_forcerec * gmx_restrict fr,
1183 t_mdatoms * gmx_restrict mdatoms,
1184 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1185 t_nrnb * gmx_restrict nrnb)
1187 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1188 * just 0 for non-waters.
1189 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1190 * jnr indices corresponding to data put in the four positions in the SIMD register.
1192 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1193 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1194 int jnrA,jnrB,jnrC,jnrD;
1195 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1196 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1197 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1198 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1199 real rcutoff_scalar;
1200 real *shiftvec,*fshift,*x,*f;
1201 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1202 real scratch[4*DIM];
1203 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1204 real * vdwioffsetptr0;
1205 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1206 real * vdwioffsetptr1;
1207 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1208 real * vdwioffsetptr2;
1209 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1210 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1211 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1212 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1213 __m256d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1214 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1215 __m256d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1216 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1217 __m256d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1218 __m256d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1219 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1220 __m256d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1221 __m256d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1222 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1223 __m256d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1224 __m256d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1225 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
1228 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1231 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
1232 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
1233 __m256d dummy_mask,cutoff_mask;
1234 __m128 tmpmask0,tmpmask1;
1235 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1236 __m256d one = _mm256_set1_pd(1.0);
1237 __m256d two = _mm256_set1_pd(2.0);
1243 jindex = nlist->jindex;
1245 shiftidx = nlist->shift;
1247 shiftvec = fr->shift_vec[0];
1248 fshift = fr->fshift[0];
1249 facel = _mm256_set1_pd(fr->epsfac);
1250 charge = mdatoms->chargeA;
1251 krf = _mm256_set1_pd(fr->ic->k_rf);
1252 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
1253 crf = _mm256_set1_pd(fr->ic->c_rf);
1254 nvdwtype = fr->ntype;
1255 vdwparam = fr->nbfp;
1256 vdwtype = mdatoms->typeA;
1258 /* Setup water-specific parameters */
1259 inr = nlist->iinr[0];
1260 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1261 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1262 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1263 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1265 jq0 = _mm256_set1_pd(charge[inr+0]);
1266 jq1 = _mm256_set1_pd(charge[inr+1]);
1267 jq2 = _mm256_set1_pd(charge[inr+2]);
1268 vdwjidx0A = 2*vdwtype[inr+0];
1269 qq00 = _mm256_mul_pd(iq0,jq0);
1270 c6_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A]);
1271 c12_00 = _mm256_set1_pd(vdwioffsetptr0[vdwjidx0A+1]);
1272 qq01 = _mm256_mul_pd(iq0,jq1);
1273 qq02 = _mm256_mul_pd(iq0,jq2);
1274 qq10 = _mm256_mul_pd(iq1,jq0);
1275 qq11 = _mm256_mul_pd(iq1,jq1);
1276 qq12 = _mm256_mul_pd(iq1,jq2);
1277 qq20 = _mm256_mul_pd(iq2,jq0);
1278 qq21 = _mm256_mul_pd(iq2,jq1);
1279 qq22 = _mm256_mul_pd(iq2,jq2);
1281 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1282 rcutoff_scalar = fr->rcoulomb;
1283 rcutoff = _mm256_set1_pd(rcutoff_scalar);
1284 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
1286 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
1287 rvdw = _mm256_set1_pd(fr->rvdw);
1289 /* Avoid stupid compiler warnings */
1290 jnrA = jnrB = jnrC = jnrD = 0;
1291 j_coord_offsetA = 0;
1292 j_coord_offsetB = 0;
1293 j_coord_offsetC = 0;
1294 j_coord_offsetD = 0;
1299 for(iidx=0;iidx<4*DIM;iidx++)
1301 scratch[iidx] = 0.0;
1304 /* Start outer loop over neighborlists */
1305 for(iidx=0; iidx<nri; iidx++)
1307 /* Load shift vector for this list */
1308 i_shift_offset = DIM*shiftidx[iidx];
1310 /* Load limits for loop over neighbors */
1311 j_index_start = jindex[iidx];
1312 j_index_end = jindex[iidx+1];
1314 /* Get outer coordinate index */
1316 i_coord_offset = DIM*inr;
1318 /* Load i particle coords and add shift vector */
1319 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1320 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1322 fix0 = _mm256_setzero_pd();
1323 fiy0 = _mm256_setzero_pd();
1324 fiz0 = _mm256_setzero_pd();
1325 fix1 = _mm256_setzero_pd();
1326 fiy1 = _mm256_setzero_pd();
1327 fiz1 = _mm256_setzero_pd();
1328 fix2 = _mm256_setzero_pd();
1329 fiy2 = _mm256_setzero_pd();
1330 fiz2 = _mm256_setzero_pd();
1332 /* Start inner kernel loop */
1333 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1336 /* Get j neighbor index, and coordinate index */
1338 jnrB = jjnr[jidx+1];
1339 jnrC = jjnr[jidx+2];
1340 jnrD = jjnr[jidx+3];
1341 j_coord_offsetA = DIM*jnrA;
1342 j_coord_offsetB = DIM*jnrB;
1343 j_coord_offsetC = DIM*jnrC;
1344 j_coord_offsetD = DIM*jnrD;
1346 /* load j atom coordinates */
1347 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1348 x+j_coord_offsetC,x+j_coord_offsetD,
1349 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1351 /* Calculate displacement vector */
1352 dx00 = _mm256_sub_pd(ix0,jx0);
1353 dy00 = _mm256_sub_pd(iy0,jy0);
1354 dz00 = _mm256_sub_pd(iz0,jz0);
1355 dx01 = _mm256_sub_pd(ix0,jx1);
1356 dy01 = _mm256_sub_pd(iy0,jy1);
1357 dz01 = _mm256_sub_pd(iz0,jz1);
1358 dx02 = _mm256_sub_pd(ix0,jx2);
1359 dy02 = _mm256_sub_pd(iy0,jy2);
1360 dz02 = _mm256_sub_pd(iz0,jz2);
1361 dx10 = _mm256_sub_pd(ix1,jx0);
1362 dy10 = _mm256_sub_pd(iy1,jy0);
1363 dz10 = _mm256_sub_pd(iz1,jz0);
1364 dx11 = _mm256_sub_pd(ix1,jx1);
1365 dy11 = _mm256_sub_pd(iy1,jy1);
1366 dz11 = _mm256_sub_pd(iz1,jz1);
1367 dx12 = _mm256_sub_pd(ix1,jx2);
1368 dy12 = _mm256_sub_pd(iy1,jy2);
1369 dz12 = _mm256_sub_pd(iz1,jz2);
1370 dx20 = _mm256_sub_pd(ix2,jx0);
1371 dy20 = _mm256_sub_pd(iy2,jy0);
1372 dz20 = _mm256_sub_pd(iz2,jz0);
1373 dx21 = _mm256_sub_pd(ix2,jx1);
1374 dy21 = _mm256_sub_pd(iy2,jy1);
1375 dz21 = _mm256_sub_pd(iz2,jz1);
1376 dx22 = _mm256_sub_pd(ix2,jx2);
1377 dy22 = _mm256_sub_pd(iy2,jy2);
1378 dz22 = _mm256_sub_pd(iz2,jz2);
1380 /* Calculate squared distance and things based on it */
1381 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1382 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1383 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1384 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1385 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1386 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1387 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1388 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1389 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1391 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1392 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1393 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1394 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1395 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1396 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1397 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1398 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1399 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1401 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1402 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1403 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1404 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1405 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1406 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1407 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1408 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1409 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1411 fjx0 = _mm256_setzero_pd();
1412 fjy0 = _mm256_setzero_pd();
1413 fjz0 = _mm256_setzero_pd();
1414 fjx1 = _mm256_setzero_pd();
1415 fjy1 = _mm256_setzero_pd();
1416 fjz1 = _mm256_setzero_pd();
1417 fjx2 = _mm256_setzero_pd();
1418 fjy2 = _mm256_setzero_pd();
1419 fjz2 = _mm256_setzero_pd();
1421 /**************************
1422 * CALCULATE INTERACTIONS *
1423 **************************/
1425 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1428 /* REACTION-FIELD ELECTROSTATICS */
1429 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1431 /* LENNARD-JONES DISPERSION/REPULSION */
1433 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1434 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1436 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1438 fscal = _mm256_add_pd(felec,fvdw);
1440 fscal = _mm256_and_pd(fscal,cutoff_mask);
1442 /* Calculate temporary vectorial force */
1443 tx = _mm256_mul_pd(fscal,dx00);
1444 ty = _mm256_mul_pd(fscal,dy00);
1445 tz = _mm256_mul_pd(fscal,dz00);
1447 /* Update vectorial force */
1448 fix0 = _mm256_add_pd(fix0,tx);
1449 fiy0 = _mm256_add_pd(fiy0,ty);
1450 fiz0 = _mm256_add_pd(fiz0,tz);
1452 fjx0 = _mm256_add_pd(fjx0,tx);
1453 fjy0 = _mm256_add_pd(fjy0,ty);
1454 fjz0 = _mm256_add_pd(fjz0,tz);
1458 /**************************
1459 * CALCULATE INTERACTIONS *
1460 **************************/
1462 if (gmx_mm256_any_lt(rsq01,rcutoff2))
1465 /* REACTION-FIELD ELECTROSTATICS */
1466 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1468 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
1472 fscal = _mm256_and_pd(fscal,cutoff_mask);
1474 /* Calculate temporary vectorial force */
1475 tx = _mm256_mul_pd(fscal,dx01);
1476 ty = _mm256_mul_pd(fscal,dy01);
1477 tz = _mm256_mul_pd(fscal,dz01);
1479 /* Update vectorial force */
1480 fix0 = _mm256_add_pd(fix0,tx);
1481 fiy0 = _mm256_add_pd(fiy0,ty);
1482 fiz0 = _mm256_add_pd(fiz0,tz);
1484 fjx1 = _mm256_add_pd(fjx1,tx);
1485 fjy1 = _mm256_add_pd(fjy1,ty);
1486 fjz1 = _mm256_add_pd(fjz1,tz);
1490 /**************************
1491 * CALCULATE INTERACTIONS *
1492 **************************/
1494 if (gmx_mm256_any_lt(rsq02,rcutoff2))
1497 /* REACTION-FIELD ELECTROSTATICS */
1498 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1500 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
1504 fscal = _mm256_and_pd(fscal,cutoff_mask);
1506 /* Calculate temporary vectorial force */
1507 tx = _mm256_mul_pd(fscal,dx02);
1508 ty = _mm256_mul_pd(fscal,dy02);
1509 tz = _mm256_mul_pd(fscal,dz02);
1511 /* Update vectorial force */
1512 fix0 = _mm256_add_pd(fix0,tx);
1513 fiy0 = _mm256_add_pd(fiy0,ty);
1514 fiz0 = _mm256_add_pd(fiz0,tz);
1516 fjx2 = _mm256_add_pd(fjx2,tx);
1517 fjy2 = _mm256_add_pd(fjy2,ty);
1518 fjz2 = _mm256_add_pd(fjz2,tz);
1522 /**************************
1523 * CALCULATE INTERACTIONS *
1524 **************************/
1526 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1529 /* REACTION-FIELD ELECTROSTATICS */
1530 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1532 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1536 fscal = _mm256_and_pd(fscal,cutoff_mask);
1538 /* Calculate temporary vectorial force */
1539 tx = _mm256_mul_pd(fscal,dx10);
1540 ty = _mm256_mul_pd(fscal,dy10);
1541 tz = _mm256_mul_pd(fscal,dz10);
1543 /* Update vectorial force */
1544 fix1 = _mm256_add_pd(fix1,tx);
1545 fiy1 = _mm256_add_pd(fiy1,ty);
1546 fiz1 = _mm256_add_pd(fiz1,tz);
1548 fjx0 = _mm256_add_pd(fjx0,tx);
1549 fjy0 = _mm256_add_pd(fjy0,ty);
1550 fjz0 = _mm256_add_pd(fjz0,tz);
1554 /**************************
1555 * CALCULATE INTERACTIONS *
1556 **************************/
1558 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1561 /* REACTION-FIELD ELECTROSTATICS */
1562 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1564 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1568 fscal = _mm256_and_pd(fscal,cutoff_mask);
1570 /* Calculate temporary vectorial force */
1571 tx = _mm256_mul_pd(fscal,dx11);
1572 ty = _mm256_mul_pd(fscal,dy11);
1573 tz = _mm256_mul_pd(fscal,dz11);
1575 /* Update vectorial force */
1576 fix1 = _mm256_add_pd(fix1,tx);
1577 fiy1 = _mm256_add_pd(fiy1,ty);
1578 fiz1 = _mm256_add_pd(fiz1,tz);
1580 fjx1 = _mm256_add_pd(fjx1,tx);
1581 fjy1 = _mm256_add_pd(fjy1,ty);
1582 fjz1 = _mm256_add_pd(fjz1,tz);
1586 /**************************
1587 * CALCULATE INTERACTIONS *
1588 **************************/
1590 if (gmx_mm256_any_lt(rsq12,rcutoff2))
1593 /* REACTION-FIELD ELECTROSTATICS */
1594 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1596 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1600 fscal = _mm256_and_pd(fscal,cutoff_mask);
1602 /* Calculate temporary vectorial force */
1603 tx = _mm256_mul_pd(fscal,dx12);
1604 ty = _mm256_mul_pd(fscal,dy12);
1605 tz = _mm256_mul_pd(fscal,dz12);
1607 /* Update vectorial force */
1608 fix1 = _mm256_add_pd(fix1,tx);
1609 fiy1 = _mm256_add_pd(fiy1,ty);
1610 fiz1 = _mm256_add_pd(fiz1,tz);
1612 fjx2 = _mm256_add_pd(fjx2,tx);
1613 fjy2 = _mm256_add_pd(fjy2,ty);
1614 fjz2 = _mm256_add_pd(fjz2,tz);
1618 /**************************
1619 * CALCULATE INTERACTIONS *
1620 **************************/
1622 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1625 /* REACTION-FIELD ELECTROSTATICS */
1626 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1628 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1632 fscal = _mm256_and_pd(fscal,cutoff_mask);
1634 /* Calculate temporary vectorial force */
1635 tx = _mm256_mul_pd(fscal,dx20);
1636 ty = _mm256_mul_pd(fscal,dy20);
1637 tz = _mm256_mul_pd(fscal,dz20);
1639 /* Update vectorial force */
1640 fix2 = _mm256_add_pd(fix2,tx);
1641 fiy2 = _mm256_add_pd(fiy2,ty);
1642 fiz2 = _mm256_add_pd(fiz2,tz);
1644 fjx0 = _mm256_add_pd(fjx0,tx);
1645 fjy0 = _mm256_add_pd(fjy0,ty);
1646 fjz0 = _mm256_add_pd(fjz0,tz);
1650 /**************************
1651 * CALCULATE INTERACTIONS *
1652 **************************/
1654 if (gmx_mm256_any_lt(rsq21,rcutoff2))
1657 /* REACTION-FIELD ELECTROSTATICS */
1658 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1660 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1664 fscal = _mm256_and_pd(fscal,cutoff_mask);
1666 /* Calculate temporary vectorial force */
1667 tx = _mm256_mul_pd(fscal,dx21);
1668 ty = _mm256_mul_pd(fscal,dy21);
1669 tz = _mm256_mul_pd(fscal,dz21);
1671 /* Update vectorial force */
1672 fix2 = _mm256_add_pd(fix2,tx);
1673 fiy2 = _mm256_add_pd(fiy2,ty);
1674 fiz2 = _mm256_add_pd(fiz2,tz);
1676 fjx1 = _mm256_add_pd(fjx1,tx);
1677 fjy1 = _mm256_add_pd(fjy1,ty);
1678 fjz1 = _mm256_add_pd(fjz1,tz);
1682 /**************************
1683 * CALCULATE INTERACTIONS *
1684 **************************/
1686 if (gmx_mm256_any_lt(rsq22,rcutoff2))
1689 /* REACTION-FIELD ELECTROSTATICS */
1690 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1692 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1696 fscal = _mm256_and_pd(fscal,cutoff_mask);
1698 /* Calculate temporary vectorial force */
1699 tx = _mm256_mul_pd(fscal,dx22);
1700 ty = _mm256_mul_pd(fscal,dy22);
1701 tz = _mm256_mul_pd(fscal,dz22);
1703 /* Update vectorial force */
1704 fix2 = _mm256_add_pd(fix2,tx);
1705 fiy2 = _mm256_add_pd(fiy2,ty);
1706 fiz2 = _mm256_add_pd(fiz2,tz);
1708 fjx2 = _mm256_add_pd(fjx2,tx);
1709 fjy2 = _mm256_add_pd(fjy2,ty);
1710 fjz2 = _mm256_add_pd(fjz2,tz);
1714 fjptrA = f+j_coord_offsetA;
1715 fjptrB = f+j_coord_offsetB;
1716 fjptrC = f+j_coord_offsetC;
1717 fjptrD = f+j_coord_offsetD;
1719 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1720 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1722 /* Inner loop uses 277 flops */
1725 if(jidx<j_index_end)
1728 /* Get j neighbor index, and coordinate index */
1729 jnrlistA = jjnr[jidx];
1730 jnrlistB = jjnr[jidx+1];
1731 jnrlistC = jjnr[jidx+2];
1732 jnrlistD = jjnr[jidx+3];
1733 /* Sign of each element will be negative for non-real atoms.
1734 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1735 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1737 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1739 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1740 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1741 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1743 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1744 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1745 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1746 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1747 j_coord_offsetA = DIM*jnrA;
1748 j_coord_offsetB = DIM*jnrB;
1749 j_coord_offsetC = DIM*jnrC;
1750 j_coord_offsetD = DIM*jnrD;
1752 /* load j atom coordinates */
1753 gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1754 x+j_coord_offsetC,x+j_coord_offsetD,
1755 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1757 /* Calculate displacement vector */
1758 dx00 = _mm256_sub_pd(ix0,jx0);
1759 dy00 = _mm256_sub_pd(iy0,jy0);
1760 dz00 = _mm256_sub_pd(iz0,jz0);
1761 dx01 = _mm256_sub_pd(ix0,jx1);
1762 dy01 = _mm256_sub_pd(iy0,jy1);
1763 dz01 = _mm256_sub_pd(iz0,jz1);
1764 dx02 = _mm256_sub_pd(ix0,jx2);
1765 dy02 = _mm256_sub_pd(iy0,jy2);
1766 dz02 = _mm256_sub_pd(iz0,jz2);
1767 dx10 = _mm256_sub_pd(ix1,jx0);
1768 dy10 = _mm256_sub_pd(iy1,jy0);
1769 dz10 = _mm256_sub_pd(iz1,jz0);
1770 dx11 = _mm256_sub_pd(ix1,jx1);
1771 dy11 = _mm256_sub_pd(iy1,jy1);
1772 dz11 = _mm256_sub_pd(iz1,jz1);
1773 dx12 = _mm256_sub_pd(ix1,jx2);
1774 dy12 = _mm256_sub_pd(iy1,jy2);
1775 dz12 = _mm256_sub_pd(iz1,jz2);
1776 dx20 = _mm256_sub_pd(ix2,jx0);
1777 dy20 = _mm256_sub_pd(iy2,jy0);
1778 dz20 = _mm256_sub_pd(iz2,jz0);
1779 dx21 = _mm256_sub_pd(ix2,jx1);
1780 dy21 = _mm256_sub_pd(iy2,jy1);
1781 dz21 = _mm256_sub_pd(iz2,jz1);
1782 dx22 = _mm256_sub_pd(ix2,jx2);
1783 dy22 = _mm256_sub_pd(iy2,jy2);
1784 dz22 = _mm256_sub_pd(iz2,jz2);
1786 /* Calculate squared distance and things based on it */
1787 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1788 rsq01 = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1789 rsq02 = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1790 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1791 rsq11 = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1792 rsq12 = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1793 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1794 rsq21 = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1795 rsq22 = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1797 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1798 rinv01 = gmx_mm256_invsqrt_pd(rsq01);
1799 rinv02 = gmx_mm256_invsqrt_pd(rsq02);
1800 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1801 rinv11 = gmx_mm256_invsqrt_pd(rsq11);
1802 rinv12 = gmx_mm256_invsqrt_pd(rsq12);
1803 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1804 rinv21 = gmx_mm256_invsqrt_pd(rsq21);
1805 rinv22 = gmx_mm256_invsqrt_pd(rsq22);
1807 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1808 rinvsq01 = _mm256_mul_pd(rinv01,rinv01);
1809 rinvsq02 = _mm256_mul_pd(rinv02,rinv02);
1810 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1811 rinvsq11 = _mm256_mul_pd(rinv11,rinv11);
1812 rinvsq12 = _mm256_mul_pd(rinv12,rinv12);
1813 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1814 rinvsq21 = _mm256_mul_pd(rinv21,rinv21);
1815 rinvsq22 = _mm256_mul_pd(rinv22,rinv22);
1817 fjx0 = _mm256_setzero_pd();
1818 fjy0 = _mm256_setzero_pd();
1819 fjz0 = _mm256_setzero_pd();
1820 fjx1 = _mm256_setzero_pd();
1821 fjy1 = _mm256_setzero_pd();
1822 fjz1 = _mm256_setzero_pd();
1823 fjx2 = _mm256_setzero_pd();
1824 fjy2 = _mm256_setzero_pd();
1825 fjz2 = _mm256_setzero_pd();
1827 /**************************
1828 * CALCULATE INTERACTIONS *
1829 **************************/
1831 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1834 /* REACTION-FIELD ELECTROSTATICS */
1835 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1837 /* LENNARD-JONES DISPERSION/REPULSION */
1839 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1840 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1842 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1844 fscal = _mm256_add_pd(felec,fvdw);
1846 fscal = _mm256_and_pd(fscal,cutoff_mask);
1848 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1850 /* Calculate temporary vectorial force */
1851 tx = _mm256_mul_pd(fscal,dx00);
1852 ty = _mm256_mul_pd(fscal,dy00);
1853 tz = _mm256_mul_pd(fscal,dz00);
1855 /* Update vectorial force */
1856 fix0 = _mm256_add_pd(fix0,tx);
1857 fiy0 = _mm256_add_pd(fiy0,ty);
1858 fiz0 = _mm256_add_pd(fiz0,tz);
1860 fjx0 = _mm256_add_pd(fjx0,tx);
1861 fjy0 = _mm256_add_pd(fjy0,ty);
1862 fjz0 = _mm256_add_pd(fjz0,tz);
1866 /**************************
1867 * CALCULATE INTERACTIONS *
1868 **************************/
1870 if (gmx_mm256_any_lt(rsq01,rcutoff2))
1873 /* REACTION-FIELD ELECTROSTATICS */
1874 felec = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1876 cutoff_mask = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
1880 fscal = _mm256_and_pd(fscal,cutoff_mask);
1882 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1884 /* Calculate temporary vectorial force */
1885 tx = _mm256_mul_pd(fscal,dx01);
1886 ty = _mm256_mul_pd(fscal,dy01);
1887 tz = _mm256_mul_pd(fscal,dz01);
1889 /* Update vectorial force */
1890 fix0 = _mm256_add_pd(fix0,tx);
1891 fiy0 = _mm256_add_pd(fiy0,ty);
1892 fiz0 = _mm256_add_pd(fiz0,tz);
1894 fjx1 = _mm256_add_pd(fjx1,tx);
1895 fjy1 = _mm256_add_pd(fjy1,ty);
1896 fjz1 = _mm256_add_pd(fjz1,tz);
1900 /**************************
1901 * CALCULATE INTERACTIONS *
1902 **************************/
1904 if (gmx_mm256_any_lt(rsq02,rcutoff2))
1907 /* REACTION-FIELD ELECTROSTATICS */
1908 felec = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1910 cutoff_mask = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
1914 fscal = _mm256_and_pd(fscal,cutoff_mask);
1916 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1918 /* Calculate temporary vectorial force */
1919 tx = _mm256_mul_pd(fscal,dx02);
1920 ty = _mm256_mul_pd(fscal,dy02);
1921 tz = _mm256_mul_pd(fscal,dz02);
1923 /* Update vectorial force */
1924 fix0 = _mm256_add_pd(fix0,tx);
1925 fiy0 = _mm256_add_pd(fiy0,ty);
1926 fiz0 = _mm256_add_pd(fiz0,tz);
1928 fjx2 = _mm256_add_pd(fjx2,tx);
1929 fjy2 = _mm256_add_pd(fjy2,ty);
1930 fjz2 = _mm256_add_pd(fjz2,tz);
1934 /**************************
1935 * CALCULATE INTERACTIONS *
1936 **************************/
1938 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1941 /* REACTION-FIELD ELECTROSTATICS */
1942 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1944 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1948 fscal = _mm256_and_pd(fscal,cutoff_mask);
1950 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1952 /* Calculate temporary vectorial force */
1953 tx = _mm256_mul_pd(fscal,dx10);
1954 ty = _mm256_mul_pd(fscal,dy10);
1955 tz = _mm256_mul_pd(fscal,dz10);
1957 /* Update vectorial force */
1958 fix1 = _mm256_add_pd(fix1,tx);
1959 fiy1 = _mm256_add_pd(fiy1,ty);
1960 fiz1 = _mm256_add_pd(fiz1,tz);
1962 fjx0 = _mm256_add_pd(fjx0,tx);
1963 fjy0 = _mm256_add_pd(fjy0,ty);
1964 fjz0 = _mm256_add_pd(fjz0,tz);
1968 /**************************
1969 * CALCULATE INTERACTIONS *
1970 **************************/
1972 if (gmx_mm256_any_lt(rsq11,rcutoff2))
1975 /* REACTION-FIELD ELECTROSTATICS */
1976 felec = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1978 cutoff_mask = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1982 fscal = _mm256_and_pd(fscal,cutoff_mask);
1984 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1986 /* Calculate temporary vectorial force */
1987 tx = _mm256_mul_pd(fscal,dx11);
1988 ty = _mm256_mul_pd(fscal,dy11);
1989 tz = _mm256_mul_pd(fscal,dz11);
1991 /* Update vectorial force */
1992 fix1 = _mm256_add_pd(fix1,tx);
1993 fiy1 = _mm256_add_pd(fiy1,ty);
1994 fiz1 = _mm256_add_pd(fiz1,tz);
1996 fjx1 = _mm256_add_pd(fjx1,tx);
1997 fjy1 = _mm256_add_pd(fjy1,ty);
1998 fjz1 = _mm256_add_pd(fjz1,tz);
2002 /**************************
2003 * CALCULATE INTERACTIONS *
2004 **************************/
2006 if (gmx_mm256_any_lt(rsq12,rcutoff2))
2009 /* REACTION-FIELD ELECTROSTATICS */
2010 felec = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
2012 cutoff_mask = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
2016 fscal = _mm256_and_pd(fscal,cutoff_mask);
2018 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2020 /* Calculate temporary vectorial force */
2021 tx = _mm256_mul_pd(fscal,dx12);
2022 ty = _mm256_mul_pd(fscal,dy12);
2023 tz = _mm256_mul_pd(fscal,dz12);
2025 /* Update vectorial force */
2026 fix1 = _mm256_add_pd(fix1,tx);
2027 fiy1 = _mm256_add_pd(fiy1,ty);
2028 fiz1 = _mm256_add_pd(fiz1,tz);
2030 fjx2 = _mm256_add_pd(fjx2,tx);
2031 fjy2 = _mm256_add_pd(fjy2,ty);
2032 fjz2 = _mm256_add_pd(fjz2,tz);
2036 /**************************
2037 * CALCULATE INTERACTIONS *
2038 **************************/
2040 if (gmx_mm256_any_lt(rsq20,rcutoff2))
2043 /* REACTION-FIELD ELECTROSTATICS */
2044 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
2046 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
2050 fscal = _mm256_and_pd(fscal,cutoff_mask);
2052 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2054 /* Calculate temporary vectorial force */
2055 tx = _mm256_mul_pd(fscal,dx20);
2056 ty = _mm256_mul_pd(fscal,dy20);
2057 tz = _mm256_mul_pd(fscal,dz20);
2059 /* Update vectorial force */
2060 fix2 = _mm256_add_pd(fix2,tx);
2061 fiy2 = _mm256_add_pd(fiy2,ty);
2062 fiz2 = _mm256_add_pd(fiz2,tz);
2064 fjx0 = _mm256_add_pd(fjx0,tx);
2065 fjy0 = _mm256_add_pd(fjy0,ty);
2066 fjz0 = _mm256_add_pd(fjz0,tz);
2070 /**************************
2071 * CALCULATE INTERACTIONS *
2072 **************************/
2074 if (gmx_mm256_any_lt(rsq21,rcutoff2))
2077 /* REACTION-FIELD ELECTROSTATICS */
2078 felec = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
2080 cutoff_mask = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
2084 fscal = _mm256_and_pd(fscal,cutoff_mask);
2086 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2088 /* Calculate temporary vectorial force */
2089 tx = _mm256_mul_pd(fscal,dx21);
2090 ty = _mm256_mul_pd(fscal,dy21);
2091 tz = _mm256_mul_pd(fscal,dz21);
2093 /* Update vectorial force */
2094 fix2 = _mm256_add_pd(fix2,tx);
2095 fiy2 = _mm256_add_pd(fiy2,ty);
2096 fiz2 = _mm256_add_pd(fiz2,tz);
2098 fjx1 = _mm256_add_pd(fjx1,tx);
2099 fjy1 = _mm256_add_pd(fjy1,ty);
2100 fjz1 = _mm256_add_pd(fjz1,tz);
2104 /**************************
2105 * CALCULATE INTERACTIONS *
2106 **************************/
2108 if (gmx_mm256_any_lt(rsq22,rcutoff2))
2111 /* REACTION-FIELD ELECTROSTATICS */
2112 felec = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
2114 cutoff_mask = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2118 fscal = _mm256_and_pd(fscal,cutoff_mask);
2120 fscal = _mm256_andnot_pd(dummy_mask,fscal);
2122 /* Calculate temporary vectorial force */
2123 tx = _mm256_mul_pd(fscal,dx22);
2124 ty = _mm256_mul_pd(fscal,dy22);
2125 tz = _mm256_mul_pd(fscal,dz22);
2127 /* Update vectorial force */
2128 fix2 = _mm256_add_pd(fix2,tx);
2129 fiy2 = _mm256_add_pd(fiy2,ty);
2130 fiz2 = _mm256_add_pd(fiz2,tz);
2132 fjx2 = _mm256_add_pd(fjx2,tx);
2133 fjy2 = _mm256_add_pd(fjy2,ty);
2134 fjz2 = _mm256_add_pd(fjz2,tz);
2138 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2139 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2140 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2141 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2143 gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2144 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2146 /* Inner loop uses 277 flops */
2149 /* End of innermost loop */
2151 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2152 f+i_coord_offset,fshift+i_shift_offset);
2154 /* Increment number of inner iterations */
2155 inneriter += j_index_end - j_index_start;
2157 /* Outer loop uses 18 flops */
2160 /* Increment number of outer iterations */
2163 /* Update outer/inner flops */
2165 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);