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36 * Note: this file was generated by the GROMACS avx_256_single 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_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_256_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Water4-Water4
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
95 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
97 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
98 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
99 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
100 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
101 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
102 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
103 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
104 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
105 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
106 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
107 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
108 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
109 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
110 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
111 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
112 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
115 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
118 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
119 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
120 __m256 dummy_mask,cutoff_mask;
121 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
122 __m256 one = _mm256_set1_ps(1.0);
123 __m256 two = _mm256_set1_ps(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm256_set1_ps(fr->epsfac);
136 charge = mdatoms->chargeA;
137 krf = _mm256_set1_ps(fr->ic->k_rf);
138 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
139 crf = _mm256_set1_ps(fr->ic->c_rf);
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 /* Setup water-specific parameters */
145 inr = nlist->iinr[0];
146 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
147 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
148 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
149 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
151 jq1 = _mm256_set1_ps(charge[inr+1]);
152 jq2 = _mm256_set1_ps(charge[inr+2]);
153 jq3 = _mm256_set1_ps(charge[inr+3]);
154 vdwjidx0A = 2*vdwtype[inr+0];
155 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
156 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
157 qq11 = _mm256_mul_ps(iq1,jq1);
158 qq12 = _mm256_mul_ps(iq1,jq2);
159 qq13 = _mm256_mul_ps(iq1,jq3);
160 qq21 = _mm256_mul_ps(iq2,jq1);
161 qq22 = _mm256_mul_ps(iq2,jq2);
162 qq23 = _mm256_mul_ps(iq2,jq3);
163 qq31 = _mm256_mul_ps(iq3,jq1);
164 qq32 = _mm256_mul_ps(iq3,jq2);
165 qq33 = _mm256_mul_ps(iq3,jq3);
167 /* Avoid stupid compiler warnings */
168 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 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_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
202 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
204 fix0 = _mm256_setzero_ps();
205 fiy0 = _mm256_setzero_ps();
206 fiz0 = _mm256_setzero_ps();
207 fix1 = _mm256_setzero_ps();
208 fiy1 = _mm256_setzero_ps();
209 fiz1 = _mm256_setzero_ps();
210 fix2 = _mm256_setzero_ps();
211 fiy2 = _mm256_setzero_ps();
212 fiz2 = _mm256_setzero_ps();
213 fix3 = _mm256_setzero_ps();
214 fiy3 = _mm256_setzero_ps();
215 fiz3 = _mm256_setzero_ps();
217 /* Reset potential sums */
218 velecsum = _mm256_setzero_ps();
219 vvdwsum = _mm256_setzero_ps();
221 /* Start inner kernel loop */
222 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
225 /* Get j neighbor index, and coordinate index */
234 j_coord_offsetA = DIM*jnrA;
235 j_coord_offsetB = DIM*jnrB;
236 j_coord_offsetC = DIM*jnrC;
237 j_coord_offsetD = DIM*jnrD;
238 j_coord_offsetE = DIM*jnrE;
239 j_coord_offsetF = DIM*jnrF;
240 j_coord_offsetG = DIM*jnrG;
241 j_coord_offsetH = DIM*jnrH;
243 /* load j atom coordinates */
244 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
245 x+j_coord_offsetC,x+j_coord_offsetD,
246 x+j_coord_offsetE,x+j_coord_offsetF,
247 x+j_coord_offsetG,x+j_coord_offsetH,
248 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
249 &jy2,&jz2,&jx3,&jy3,&jz3);
251 /* Calculate displacement vector */
252 dx00 = _mm256_sub_ps(ix0,jx0);
253 dy00 = _mm256_sub_ps(iy0,jy0);
254 dz00 = _mm256_sub_ps(iz0,jz0);
255 dx11 = _mm256_sub_ps(ix1,jx1);
256 dy11 = _mm256_sub_ps(iy1,jy1);
257 dz11 = _mm256_sub_ps(iz1,jz1);
258 dx12 = _mm256_sub_ps(ix1,jx2);
259 dy12 = _mm256_sub_ps(iy1,jy2);
260 dz12 = _mm256_sub_ps(iz1,jz2);
261 dx13 = _mm256_sub_ps(ix1,jx3);
262 dy13 = _mm256_sub_ps(iy1,jy3);
263 dz13 = _mm256_sub_ps(iz1,jz3);
264 dx21 = _mm256_sub_ps(ix2,jx1);
265 dy21 = _mm256_sub_ps(iy2,jy1);
266 dz21 = _mm256_sub_ps(iz2,jz1);
267 dx22 = _mm256_sub_ps(ix2,jx2);
268 dy22 = _mm256_sub_ps(iy2,jy2);
269 dz22 = _mm256_sub_ps(iz2,jz2);
270 dx23 = _mm256_sub_ps(ix2,jx3);
271 dy23 = _mm256_sub_ps(iy2,jy3);
272 dz23 = _mm256_sub_ps(iz2,jz3);
273 dx31 = _mm256_sub_ps(ix3,jx1);
274 dy31 = _mm256_sub_ps(iy3,jy1);
275 dz31 = _mm256_sub_ps(iz3,jz1);
276 dx32 = _mm256_sub_ps(ix3,jx2);
277 dy32 = _mm256_sub_ps(iy3,jy2);
278 dz32 = _mm256_sub_ps(iz3,jz2);
279 dx33 = _mm256_sub_ps(ix3,jx3);
280 dy33 = _mm256_sub_ps(iy3,jy3);
281 dz33 = _mm256_sub_ps(iz3,jz3);
283 /* Calculate squared distance and things based on it */
284 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
285 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
286 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
287 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
288 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
289 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
290 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
291 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
292 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
293 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
295 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
296 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
297 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
298 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
299 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
300 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
301 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
302 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
303 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
305 rinvsq00 = gmx_mm256_inv_ps(rsq00);
306 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
307 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
308 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
309 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
310 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
311 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
312 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
313 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
314 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
316 fjx0 = _mm256_setzero_ps();
317 fjy0 = _mm256_setzero_ps();
318 fjz0 = _mm256_setzero_ps();
319 fjx1 = _mm256_setzero_ps();
320 fjy1 = _mm256_setzero_ps();
321 fjz1 = _mm256_setzero_ps();
322 fjx2 = _mm256_setzero_ps();
323 fjy2 = _mm256_setzero_ps();
324 fjz2 = _mm256_setzero_ps();
325 fjx3 = _mm256_setzero_ps();
326 fjy3 = _mm256_setzero_ps();
327 fjz3 = _mm256_setzero_ps();
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 /* LENNARD-JONES DISPERSION/REPULSION */
335 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
336 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
337 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
338 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
339 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
346 /* Calculate temporary vectorial force */
347 tx = _mm256_mul_ps(fscal,dx00);
348 ty = _mm256_mul_ps(fscal,dy00);
349 tz = _mm256_mul_ps(fscal,dz00);
351 /* Update vectorial force */
352 fix0 = _mm256_add_ps(fix0,tx);
353 fiy0 = _mm256_add_ps(fiy0,ty);
354 fiz0 = _mm256_add_ps(fiz0,tz);
356 fjx0 = _mm256_add_ps(fjx0,tx);
357 fjy0 = _mm256_add_ps(fjy0,ty);
358 fjz0 = _mm256_add_ps(fjz0,tz);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 /* REACTION-FIELD ELECTROSTATICS */
365 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
366 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velecsum = _mm256_add_ps(velecsum,velec);
373 /* Calculate temporary vectorial force */
374 tx = _mm256_mul_ps(fscal,dx11);
375 ty = _mm256_mul_ps(fscal,dy11);
376 tz = _mm256_mul_ps(fscal,dz11);
378 /* Update vectorial force */
379 fix1 = _mm256_add_ps(fix1,tx);
380 fiy1 = _mm256_add_ps(fiy1,ty);
381 fiz1 = _mm256_add_ps(fiz1,tz);
383 fjx1 = _mm256_add_ps(fjx1,tx);
384 fjy1 = _mm256_add_ps(fjy1,ty);
385 fjz1 = _mm256_add_ps(fjz1,tz);
387 /**************************
388 * CALCULATE INTERACTIONS *
389 **************************/
391 /* REACTION-FIELD ELECTROSTATICS */
392 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
393 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
395 /* Update potential sum for this i atom from the interaction with this j atom. */
396 velecsum = _mm256_add_ps(velecsum,velec);
400 /* Calculate temporary vectorial force */
401 tx = _mm256_mul_ps(fscal,dx12);
402 ty = _mm256_mul_ps(fscal,dy12);
403 tz = _mm256_mul_ps(fscal,dz12);
405 /* Update vectorial force */
406 fix1 = _mm256_add_ps(fix1,tx);
407 fiy1 = _mm256_add_ps(fiy1,ty);
408 fiz1 = _mm256_add_ps(fiz1,tz);
410 fjx2 = _mm256_add_ps(fjx2,tx);
411 fjy2 = _mm256_add_ps(fjy2,ty);
412 fjz2 = _mm256_add_ps(fjz2,tz);
414 /**************************
415 * CALCULATE INTERACTIONS *
416 **************************/
418 /* REACTION-FIELD ELECTROSTATICS */
419 velec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
420 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
422 /* Update potential sum for this i atom from the interaction with this j atom. */
423 velecsum = _mm256_add_ps(velecsum,velec);
427 /* Calculate temporary vectorial force */
428 tx = _mm256_mul_ps(fscal,dx13);
429 ty = _mm256_mul_ps(fscal,dy13);
430 tz = _mm256_mul_ps(fscal,dz13);
432 /* Update vectorial force */
433 fix1 = _mm256_add_ps(fix1,tx);
434 fiy1 = _mm256_add_ps(fiy1,ty);
435 fiz1 = _mm256_add_ps(fiz1,tz);
437 fjx3 = _mm256_add_ps(fjx3,tx);
438 fjy3 = _mm256_add_ps(fjy3,ty);
439 fjz3 = _mm256_add_ps(fjz3,tz);
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 /* REACTION-FIELD ELECTROSTATICS */
446 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
447 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velecsum = _mm256_add_ps(velecsum,velec);
454 /* Calculate temporary vectorial force */
455 tx = _mm256_mul_ps(fscal,dx21);
456 ty = _mm256_mul_ps(fscal,dy21);
457 tz = _mm256_mul_ps(fscal,dz21);
459 /* Update vectorial force */
460 fix2 = _mm256_add_ps(fix2,tx);
461 fiy2 = _mm256_add_ps(fiy2,ty);
462 fiz2 = _mm256_add_ps(fiz2,tz);
464 fjx1 = _mm256_add_ps(fjx1,tx);
465 fjy1 = _mm256_add_ps(fjy1,ty);
466 fjz1 = _mm256_add_ps(fjz1,tz);
468 /**************************
469 * CALCULATE INTERACTIONS *
470 **************************/
472 /* REACTION-FIELD ELECTROSTATICS */
473 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
474 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velecsum = _mm256_add_ps(velecsum,velec);
481 /* Calculate temporary vectorial force */
482 tx = _mm256_mul_ps(fscal,dx22);
483 ty = _mm256_mul_ps(fscal,dy22);
484 tz = _mm256_mul_ps(fscal,dz22);
486 /* Update vectorial force */
487 fix2 = _mm256_add_ps(fix2,tx);
488 fiy2 = _mm256_add_ps(fiy2,ty);
489 fiz2 = _mm256_add_ps(fiz2,tz);
491 fjx2 = _mm256_add_ps(fjx2,tx);
492 fjy2 = _mm256_add_ps(fjy2,ty);
493 fjz2 = _mm256_add_ps(fjz2,tz);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 /* REACTION-FIELD ELECTROSTATICS */
500 velec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
501 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
503 /* Update potential sum for this i atom from the interaction with this j atom. */
504 velecsum = _mm256_add_ps(velecsum,velec);
508 /* Calculate temporary vectorial force */
509 tx = _mm256_mul_ps(fscal,dx23);
510 ty = _mm256_mul_ps(fscal,dy23);
511 tz = _mm256_mul_ps(fscal,dz23);
513 /* Update vectorial force */
514 fix2 = _mm256_add_ps(fix2,tx);
515 fiy2 = _mm256_add_ps(fiy2,ty);
516 fiz2 = _mm256_add_ps(fiz2,tz);
518 fjx3 = _mm256_add_ps(fjx3,tx);
519 fjy3 = _mm256_add_ps(fjy3,ty);
520 fjz3 = _mm256_add_ps(fjz3,tz);
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 /* REACTION-FIELD ELECTROSTATICS */
527 velec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
528 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
530 /* Update potential sum for this i atom from the interaction with this j atom. */
531 velecsum = _mm256_add_ps(velecsum,velec);
535 /* Calculate temporary vectorial force */
536 tx = _mm256_mul_ps(fscal,dx31);
537 ty = _mm256_mul_ps(fscal,dy31);
538 tz = _mm256_mul_ps(fscal,dz31);
540 /* Update vectorial force */
541 fix3 = _mm256_add_ps(fix3,tx);
542 fiy3 = _mm256_add_ps(fiy3,ty);
543 fiz3 = _mm256_add_ps(fiz3,tz);
545 fjx1 = _mm256_add_ps(fjx1,tx);
546 fjy1 = _mm256_add_ps(fjy1,ty);
547 fjz1 = _mm256_add_ps(fjz1,tz);
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 /* REACTION-FIELD ELECTROSTATICS */
554 velec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
555 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velecsum = _mm256_add_ps(velecsum,velec);
562 /* Calculate temporary vectorial force */
563 tx = _mm256_mul_ps(fscal,dx32);
564 ty = _mm256_mul_ps(fscal,dy32);
565 tz = _mm256_mul_ps(fscal,dz32);
567 /* Update vectorial force */
568 fix3 = _mm256_add_ps(fix3,tx);
569 fiy3 = _mm256_add_ps(fiy3,ty);
570 fiz3 = _mm256_add_ps(fiz3,tz);
572 fjx2 = _mm256_add_ps(fjx2,tx);
573 fjy2 = _mm256_add_ps(fjy2,ty);
574 fjz2 = _mm256_add_ps(fjz2,tz);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 /* REACTION-FIELD ELECTROSTATICS */
581 velec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
582 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
584 /* Update potential sum for this i atom from the interaction with this j atom. */
585 velecsum = _mm256_add_ps(velecsum,velec);
589 /* Calculate temporary vectorial force */
590 tx = _mm256_mul_ps(fscal,dx33);
591 ty = _mm256_mul_ps(fscal,dy33);
592 tz = _mm256_mul_ps(fscal,dz33);
594 /* Update vectorial force */
595 fix3 = _mm256_add_ps(fix3,tx);
596 fiy3 = _mm256_add_ps(fiy3,ty);
597 fiz3 = _mm256_add_ps(fiz3,tz);
599 fjx3 = _mm256_add_ps(fjx3,tx);
600 fjy3 = _mm256_add_ps(fjy3,ty);
601 fjz3 = _mm256_add_ps(fjz3,tz);
603 fjptrA = f+j_coord_offsetA;
604 fjptrB = f+j_coord_offsetB;
605 fjptrC = f+j_coord_offsetC;
606 fjptrD = f+j_coord_offsetD;
607 fjptrE = f+j_coord_offsetE;
608 fjptrF = f+j_coord_offsetF;
609 fjptrG = f+j_coord_offsetG;
610 fjptrH = f+j_coord_offsetH;
612 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
613 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
614 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
616 /* Inner loop uses 323 flops */
622 /* Get j neighbor index, and coordinate index */
623 jnrlistA = jjnr[jidx];
624 jnrlistB = jjnr[jidx+1];
625 jnrlistC = jjnr[jidx+2];
626 jnrlistD = jjnr[jidx+3];
627 jnrlistE = jjnr[jidx+4];
628 jnrlistF = jjnr[jidx+5];
629 jnrlistG = jjnr[jidx+6];
630 jnrlistH = jjnr[jidx+7];
631 /* Sign of each element will be negative for non-real atoms.
632 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
633 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
635 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
636 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
638 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
639 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
640 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
641 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
642 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
643 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
644 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
645 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
646 j_coord_offsetA = DIM*jnrA;
647 j_coord_offsetB = DIM*jnrB;
648 j_coord_offsetC = DIM*jnrC;
649 j_coord_offsetD = DIM*jnrD;
650 j_coord_offsetE = DIM*jnrE;
651 j_coord_offsetF = DIM*jnrF;
652 j_coord_offsetG = DIM*jnrG;
653 j_coord_offsetH = DIM*jnrH;
655 /* load j atom coordinates */
656 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
657 x+j_coord_offsetC,x+j_coord_offsetD,
658 x+j_coord_offsetE,x+j_coord_offsetF,
659 x+j_coord_offsetG,x+j_coord_offsetH,
660 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
661 &jy2,&jz2,&jx3,&jy3,&jz3);
663 /* Calculate displacement vector */
664 dx00 = _mm256_sub_ps(ix0,jx0);
665 dy00 = _mm256_sub_ps(iy0,jy0);
666 dz00 = _mm256_sub_ps(iz0,jz0);
667 dx11 = _mm256_sub_ps(ix1,jx1);
668 dy11 = _mm256_sub_ps(iy1,jy1);
669 dz11 = _mm256_sub_ps(iz1,jz1);
670 dx12 = _mm256_sub_ps(ix1,jx2);
671 dy12 = _mm256_sub_ps(iy1,jy2);
672 dz12 = _mm256_sub_ps(iz1,jz2);
673 dx13 = _mm256_sub_ps(ix1,jx3);
674 dy13 = _mm256_sub_ps(iy1,jy3);
675 dz13 = _mm256_sub_ps(iz1,jz3);
676 dx21 = _mm256_sub_ps(ix2,jx1);
677 dy21 = _mm256_sub_ps(iy2,jy1);
678 dz21 = _mm256_sub_ps(iz2,jz1);
679 dx22 = _mm256_sub_ps(ix2,jx2);
680 dy22 = _mm256_sub_ps(iy2,jy2);
681 dz22 = _mm256_sub_ps(iz2,jz2);
682 dx23 = _mm256_sub_ps(ix2,jx3);
683 dy23 = _mm256_sub_ps(iy2,jy3);
684 dz23 = _mm256_sub_ps(iz2,jz3);
685 dx31 = _mm256_sub_ps(ix3,jx1);
686 dy31 = _mm256_sub_ps(iy3,jy1);
687 dz31 = _mm256_sub_ps(iz3,jz1);
688 dx32 = _mm256_sub_ps(ix3,jx2);
689 dy32 = _mm256_sub_ps(iy3,jy2);
690 dz32 = _mm256_sub_ps(iz3,jz2);
691 dx33 = _mm256_sub_ps(ix3,jx3);
692 dy33 = _mm256_sub_ps(iy3,jy3);
693 dz33 = _mm256_sub_ps(iz3,jz3);
695 /* Calculate squared distance and things based on it */
696 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
697 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
698 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
699 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
700 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
701 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
702 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
703 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
704 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
705 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
707 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
708 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
709 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
710 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
711 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
712 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
713 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
714 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
715 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
717 rinvsq00 = gmx_mm256_inv_ps(rsq00);
718 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
719 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
720 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
721 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
722 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
723 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
724 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
725 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
726 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
728 fjx0 = _mm256_setzero_ps();
729 fjy0 = _mm256_setzero_ps();
730 fjz0 = _mm256_setzero_ps();
731 fjx1 = _mm256_setzero_ps();
732 fjy1 = _mm256_setzero_ps();
733 fjz1 = _mm256_setzero_ps();
734 fjx2 = _mm256_setzero_ps();
735 fjy2 = _mm256_setzero_ps();
736 fjz2 = _mm256_setzero_ps();
737 fjx3 = _mm256_setzero_ps();
738 fjy3 = _mm256_setzero_ps();
739 fjz3 = _mm256_setzero_ps();
741 /**************************
742 * CALCULATE INTERACTIONS *
743 **************************/
745 /* LENNARD-JONES DISPERSION/REPULSION */
747 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
748 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
749 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
750 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
751 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
753 /* Update potential sum for this i atom from the interaction with this j atom. */
754 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
755 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
759 fscal = _mm256_andnot_ps(dummy_mask,fscal);
761 /* Calculate temporary vectorial force */
762 tx = _mm256_mul_ps(fscal,dx00);
763 ty = _mm256_mul_ps(fscal,dy00);
764 tz = _mm256_mul_ps(fscal,dz00);
766 /* Update vectorial force */
767 fix0 = _mm256_add_ps(fix0,tx);
768 fiy0 = _mm256_add_ps(fiy0,ty);
769 fiz0 = _mm256_add_ps(fiz0,tz);
771 fjx0 = _mm256_add_ps(fjx0,tx);
772 fjy0 = _mm256_add_ps(fjy0,ty);
773 fjz0 = _mm256_add_ps(fjz0,tz);
775 /**************************
776 * CALCULATE INTERACTIONS *
777 **************************/
779 /* REACTION-FIELD ELECTROSTATICS */
780 velec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
781 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
783 /* Update potential sum for this i atom from the interaction with this j atom. */
784 velec = _mm256_andnot_ps(dummy_mask,velec);
785 velecsum = _mm256_add_ps(velecsum,velec);
789 fscal = _mm256_andnot_ps(dummy_mask,fscal);
791 /* Calculate temporary vectorial force */
792 tx = _mm256_mul_ps(fscal,dx11);
793 ty = _mm256_mul_ps(fscal,dy11);
794 tz = _mm256_mul_ps(fscal,dz11);
796 /* Update vectorial force */
797 fix1 = _mm256_add_ps(fix1,tx);
798 fiy1 = _mm256_add_ps(fiy1,ty);
799 fiz1 = _mm256_add_ps(fiz1,tz);
801 fjx1 = _mm256_add_ps(fjx1,tx);
802 fjy1 = _mm256_add_ps(fjy1,ty);
803 fjz1 = _mm256_add_ps(fjz1,tz);
805 /**************************
806 * CALCULATE INTERACTIONS *
807 **************************/
809 /* REACTION-FIELD ELECTROSTATICS */
810 velec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
811 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
813 /* Update potential sum for this i atom from the interaction with this j atom. */
814 velec = _mm256_andnot_ps(dummy_mask,velec);
815 velecsum = _mm256_add_ps(velecsum,velec);
819 fscal = _mm256_andnot_ps(dummy_mask,fscal);
821 /* Calculate temporary vectorial force */
822 tx = _mm256_mul_ps(fscal,dx12);
823 ty = _mm256_mul_ps(fscal,dy12);
824 tz = _mm256_mul_ps(fscal,dz12);
826 /* Update vectorial force */
827 fix1 = _mm256_add_ps(fix1,tx);
828 fiy1 = _mm256_add_ps(fiy1,ty);
829 fiz1 = _mm256_add_ps(fiz1,tz);
831 fjx2 = _mm256_add_ps(fjx2,tx);
832 fjy2 = _mm256_add_ps(fjy2,ty);
833 fjz2 = _mm256_add_ps(fjz2,tz);
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 /* REACTION-FIELD ELECTROSTATICS */
840 velec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
841 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
843 /* Update potential sum for this i atom from the interaction with this j atom. */
844 velec = _mm256_andnot_ps(dummy_mask,velec);
845 velecsum = _mm256_add_ps(velecsum,velec);
849 fscal = _mm256_andnot_ps(dummy_mask,fscal);
851 /* Calculate temporary vectorial force */
852 tx = _mm256_mul_ps(fscal,dx13);
853 ty = _mm256_mul_ps(fscal,dy13);
854 tz = _mm256_mul_ps(fscal,dz13);
856 /* Update vectorial force */
857 fix1 = _mm256_add_ps(fix1,tx);
858 fiy1 = _mm256_add_ps(fiy1,ty);
859 fiz1 = _mm256_add_ps(fiz1,tz);
861 fjx3 = _mm256_add_ps(fjx3,tx);
862 fjy3 = _mm256_add_ps(fjy3,ty);
863 fjz3 = _mm256_add_ps(fjz3,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 /* REACTION-FIELD ELECTROSTATICS */
870 velec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
871 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
873 /* Update potential sum for this i atom from the interaction with this j atom. */
874 velec = _mm256_andnot_ps(dummy_mask,velec);
875 velecsum = _mm256_add_ps(velecsum,velec);
879 fscal = _mm256_andnot_ps(dummy_mask,fscal);
881 /* Calculate temporary vectorial force */
882 tx = _mm256_mul_ps(fscal,dx21);
883 ty = _mm256_mul_ps(fscal,dy21);
884 tz = _mm256_mul_ps(fscal,dz21);
886 /* Update vectorial force */
887 fix2 = _mm256_add_ps(fix2,tx);
888 fiy2 = _mm256_add_ps(fiy2,ty);
889 fiz2 = _mm256_add_ps(fiz2,tz);
891 fjx1 = _mm256_add_ps(fjx1,tx);
892 fjy1 = _mm256_add_ps(fjy1,ty);
893 fjz1 = _mm256_add_ps(fjz1,tz);
895 /**************************
896 * CALCULATE INTERACTIONS *
897 **************************/
899 /* REACTION-FIELD ELECTROSTATICS */
900 velec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
901 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
903 /* Update potential sum for this i atom from the interaction with this j atom. */
904 velec = _mm256_andnot_ps(dummy_mask,velec);
905 velecsum = _mm256_add_ps(velecsum,velec);
909 fscal = _mm256_andnot_ps(dummy_mask,fscal);
911 /* Calculate temporary vectorial force */
912 tx = _mm256_mul_ps(fscal,dx22);
913 ty = _mm256_mul_ps(fscal,dy22);
914 tz = _mm256_mul_ps(fscal,dz22);
916 /* Update vectorial force */
917 fix2 = _mm256_add_ps(fix2,tx);
918 fiy2 = _mm256_add_ps(fiy2,ty);
919 fiz2 = _mm256_add_ps(fiz2,tz);
921 fjx2 = _mm256_add_ps(fjx2,tx);
922 fjy2 = _mm256_add_ps(fjy2,ty);
923 fjz2 = _mm256_add_ps(fjz2,tz);
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
929 /* REACTION-FIELD ELECTROSTATICS */
930 velec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
931 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
933 /* Update potential sum for this i atom from the interaction with this j atom. */
934 velec = _mm256_andnot_ps(dummy_mask,velec);
935 velecsum = _mm256_add_ps(velecsum,velec);
939 fscal = _mm256_andnot_ps(dummy_mask,fscal);
941 /* Calculate temporary vectorial force */
942 tx = _mm256_mul_ps(fscal,dx23);
943 ty = _mm256_mul_ps(fscal,dy23);
944 tz = _mm256_mul_ps(fscal,dz23);
946 /* Update vectorial force */
947 fix2 = _mm256_add_ps(fix2,tx);
948 fiy2 = _mm256_add_ps(fiy2,ty);
949 fiz2 = _mm256_add_ps(fiz2,tz);
951 fjx3 = _mm256_add_ps(fjx3,tx);
952 fjy3 = _mm256_add_ps(fjy3,ty);
953 fjz3 = _mm256_add_ps(fjz3,tz);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 /* REACTION-FIELD ELECTROSTATICS */
960 velec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
961 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
963 /* Update potential sum for this i atom from the interaction with this j atom. */
964 velec = _mm256_andnot_ps(dummy_mask,velec);
965 velecsum = _mm256_add_ps(velecsum,velec);
969 fscal = _mm256_andnot_ps(dummy_mask,fscal);
971 /* Calculate temporary vectorial force */
972 tx = _mm256_mul_ps(fscal,dx31);
973 ty = _mm256_mul_ps(fscal,dy31);
974 tz = _mm256_mul_ps(fscal,dz31);
976 /* Update vectorial force */
977 fix3 = _mm256_add_ps(fix3,tx);
978 fiy3 = _mm256_add_ps(fiy3,ty);
979 fiz3 = _mm256_add_ps(fiz3,tz);
981 fjx1 = _mm256_add_ps(fjx1,tx);
982 fjy1 = _mm256_add_ps(fjy1,ty);
983 fjz1 = _mm256_add_ps(fjz1,tz);
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 /* REACTION-FIELD ELECTROSTATICS */
990 velec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
991 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
993 /* Update potential sum for this i atom from the interaction with this j atom. */
994 velec = _mm256_andnot_ps(dummy_mask,velec);
995 velecsum = _mm256_add_ps(velecsum,velec);
999 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1001 /* Calculate temporary vectorial force */
1002 tx = _mm256_mul_ps(fscal,dx32);
1003 ty = _mm256_mul_ps(fscal,dy32);
1004 tz = _mm256_mul_ps(fscal,dz32);
1006 /* Update vectorial force */
1007 fix3 = _mm256_add_ps(fix3,tx);
1008 fiy3 = _mm256_add_ps(fiy3,ty);
1009 fiz3 = _mm256_add_ps(fiz3,tz);
1011 fjx2 = _mm256_add_ps(fjx2,tx);
1012 fjy2 = _mm256_add_ps(fjy2,ty);
1013 fjz2 = _mm256_add_ps(fjz2,tz);
1015 /**************************
1016 * CALCULATE INTERACTIONS *
1017 **************************/
1019 /* REACTION-FIELD ELECTROSTATICS */
1020 velec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1021 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1023 /* Update potential sum for this i atom from the interaction with this j atom. */
1024 velec = _mm256_andnot_ps(dummy_mask,velec);
1025 velecsum = _mm256_add_ps(velecsum,velec);
1029 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1031 /* Calculate temporary vectorial force */
1032 tx = _mm256_mul_ps(fscal,dx33);
1033 ty = _mm256_mul_ps(fscal,dy33);
1034 tz = _mm256_mul_ps(fscal,dz33);
1036 /* Update vectorial force */
1037 fix3 = _mm256_add_ps(fix3,tx);
1038 fiy3 = _mm256_add_ps(fiy3,ty);
1039 fiz3 = _mm256_add_ps(fiz3,tz);
1041 fjx3 = _mm256_add_ps(fjx3,tx);
1042 fjy3 = _mm256_add_ps(fjy3,ty);
1043 fjz3 = _mm256_add_ps(fjz3,tz);
1045 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1046 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1047 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1048 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1049 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1050 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1051 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1052 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1054 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1055 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1056 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1058 /* Inner loop uses 323 flops */
1061 /* End of innermost loop */
1063 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1064 f+i_coord_offset,fshift+i_shift_offset);
1067 /* Update potential energies */
1068 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1069 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1071 /* Increment number of inner iterations */
1072 inneriter += j_index_end - j_index_start;
1074 /* Outer loop uses 26 flops */
1077 /* Increment number of outer iterations */
1080 /* Update outer/inner flops */
1082 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*323);
1085 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_single
1086 * Electrostatics interaction: ReactionField
1087 * VdW interaction: LennardJones
1088 * Geometry: Water4-Water4
1089 * Calculate force/pot: Force
1092 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_avx_256_single
1093 (t_nblist * gmx_restrict nlist,
1094 rvec * gmx_restrict xx,
1095 rvec * gmx_restrict ff,
1096 t_forcerec * gmx_restrict fr,
1097 t_mdatoms * gmx_restrict mdatoms,
1098 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1099 t_nrnb * gmx_restrict nrnb)
1101 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1102 * just 0 for non-waters.
1103 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1104 * jnr indices corresponding to data put in the four positions in the SIMD register.
1106 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1107 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1108 int jnrA,jnrB,jnrC,jnrD;
1109 int jnrE,jnrF,jnrG,jnrH;
1110 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1111 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1112 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1113 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1114 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1115 real rcutoff_scalar;
1116 real *shiftvec,*fshift,*x,*f;
1117 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1118 real scratch[4*DIM];
1119 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1120 real * vdwioffsetptr0;
1121 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1122 real * vdwioffsetptr1;
1123 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1124 real * vdwioffsetptr2;
1125 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1126 real * vdwioffsetptr3;
1127 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1128 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1129 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1130 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1131 __m256 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1132 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1133 __m256 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1134 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1135 __m256 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1136 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1137 __m256 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1138 __m256 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1139 __m256 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1140 __m256 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1141 __m256 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1142 __m256 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1143 __m256 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1144 __m256 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1145 __m256 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1146 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
1149 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1152 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
1153 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
1154 __m256 dummy_mask,cutoff_mask;
1155 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1156 __m256 one = _mm256_set1_ps(1.0);
1157 __m256 two = _mm256_set1_ps(2.0);
1163 jindex = nlist->jindex;
1165 shiftidx = nlist->shift;
1167 shiftvec = fr->shift_vec[0];
1168 fshift = fr->fshift[0];
1169 facel = _mm256_set1_ps(fr->epsfac);
1170 charge = mdatoms->chargeA;
1171 krf = _mm256_set1_ps(fr->ic->k_rf);
1172 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
1173 crf = _mm256_set1_ps(fr->ic->c_rf);
1174 nvdwtype = fr->ntype;
1175 vdwparam = fr->nbfp;
1176 vdwtype = mdatoms->typeA;
1178 /* Setup water-specific parameters */
1179 inr = nlist->iinr[0];
1180 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1181 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1182 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1183 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
1185 jq1 = _mm256_set1_ps(charge[inr+1]);
1186 jq2 = _mm256_set1_ps(charge[inr+2]);
1187 jq3 = _mm256_set1_ps(charge[inr+3]);
1188 vdwjidx0A = 2*vdwtype[inr+0];
1189 c6_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1190 c12_00 = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1191 qq11 = _mm256_mul_ps(iq1,jq1);
1192 qq12 = _mm256_mul_ps(iq1,jq2);
1193 qq13 = _mm256_mul_ps(iq1,jq3);
1194 qq21 = _mm256_mul_ps(iq2,jq1);
1195 qq22 = _mm256_mul_ps(iq2,jq2);
1196 qq23 = _mm256_mul_ps(iq2,jq3);
1197 qq31 = _mm256_mul_ps(iq3,jq1);
1198 qq32 = _mm256_mul_ps(iq3,jq2);
1199 qq33 = _mm256_mul_ps(iq3,jq3);
1201 /* Avoid stupid compiler warnings */
1202 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1203 j_coord_offsetA = 0;
1204 j_coord_offsetB = 0;
1205 j_coord_offsetC = 0;
1206 j_coord_offsetD = 0;
1207 j_coord_offsetE = 0;
1208 j_coord_offsetF = 0;
1209 j_coord_offsetG = 0;
1210 j_coord_offsetH = 0;
1215 for(iidx=0;iidx<4*DIM;iidx++)
1217 scratch[iidx] = 0.0;
1220 /* Start outer loop over neighborlists */
1221 for(iidx=0; iidx<nri; iidx++)
1223 /* Load shift vector for this list */
1224 i_shift_offset = DIM*shiftidx[iidx];
1226 /* Load limits for loop over neighbors */
1227 j_index_start = jindex[iidx];
1228 j_index_end = jindex[iidx+1];
1230 /* Get outer coordinate index */
1232 i_coord_offset = DIM*inr;
1234 /* Load i particle coords and add shift vector */
1235 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1236 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1238 fix0 = _mm256_setzero_ps();
1239 fiy0 = _mm256_setzero_ps();
1240 fiz0 = _mm256_setzero_ps();
1241 fix1 = _mm256_setzero_ps();
1242 fiy1 = _mm256_setzero_ps();
1243 fiz1 = _mm256_setzero_ps();
1244 fix2 = _mm256_setzero_ps();
1245 fiy2 = _mm256_setzero_ps();
1246 fiz2 = _mm256_setzero_ps();
1247 fix3 = _mm256_setzero_ps();
1248 fiy3 = _mm256_setzero_ps();
1249 fiz3 = _mm256_setzero_ps();
1251 /* Start inner kernel loop */
1252 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1255 /* Get j neighbor index, and coordinate index */
1257 jnrB = jjnr[jidx+1];
1258 jnrC = jjnr[jidx+2];
1259 jnrD = jjnr[jidx+3];
1260 jnrE = jjnr[jidx+4];
1261 jnrF = jjnr[jidx+5];
1262 jnrG = jjnr[jidx+6];
1263 jnrH = jjnr[jidx+7];
1264 j_coord_offsetA = DIM*jnrA;
1265 j_coord_offsetB = DIM*jnrB;
1266 j_coord_offsetC = DIM*jnrC;
1267 j_coord_offsetD = DIM*jnrD;
1268 j_coord_offsetE = DIM*jnrE;
1269 j_coord_offsetF = DIM*jnrF;
1270 j_coord_offsetG = DIM*jnrG;
1271 j_coord_offsetH = DIM*jnrH;
1273 /* load j atom coordinates */
1274 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1275 x+j_coord_offsetC,x+j_coord_offsetD,
1276 x+j_coord_offsetE,x+j_coord_offsetF,
1277 x+j_coord_offsetG,x+j_coord_offsetH,
1278 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1279 &jy2,&jz2,&jx3,&jy3,&jz3);
1281 /* Calculate displacement vector */
1282 dx00 = _mm256_sub_ps(ix0,jx0);
1283 dy00 = _mm256_sub_ps(iy0,jy0);
1284 dz00 = _mm256_sub_ps(iz0,jz0);
1285 dx11 = _mm256_sub_ps(ix1,jx1);
1286 dy11 = _mm256_sub_ps(iy1,jy1);
1287 dz11 = _mm256_sub_ps(iz1,jz1);
1288 dx12 = _mm256_sub_ps(ix1,jx2);
1289 dy12 = _mm256_sub_ps(iy1,jy2);
1290 dz12 = _mm256_sub_ps(iz1,jz2);
1291 dx13 = _mm256_sub_ps(ix1,jx3);
1292 dy13 = _mm256_sub_ps(iy1,jy3);
1293 dz13 = _mm256_sub_ps(iz1,jz3);
1294 dx21 = _mm256_sub_ps(ix2,jx1);
1295 dy21 = _mm256_sub_ps(iy2,jy1);
1296 dz21 = _mm256_sub_ps(iz2,jz1);
1297 dx22 = _mm256_sub_ps(ix2,jx2);
1298 dy22 = _mm256_sub_ps(iy2,jy2);
1299 dz22 = _mm256_sub_ps(iz2,jz2);
1300 dx23 = _mm256_sub_ps(ix2,jx3);
1301 dy23 = _mm256_sub_ps(iy2,jy3);
1302 dz23 = _mm256_sub_ps(iz2,jz3);
1303 dx31 = _mm256_sub_ps(ix3,jx1);
1304 dy31 = _mm256_sub_ps(iy3,jy1);
1305 dz31 = _mm256_sub_ps(iz3,jz1);
1306 dx32 = _mm256_sub_ps(ix3,jx2);
1307 dy32 = _mm256_sub_ps(iy3,jy2);
1308 dz32 = _mm256_sub_ps(iz3,jz2);
1309 dx33 = _mm256_sub_ps(ix3,jx3);
1310 dy33 = _mm256_sub_ps(iy3,jy3);
1311 dz33 = _mm256_sub_ps(iz3,jz3);
1313 /* Calculate squared distance and things based on it */
1314 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1315 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1316 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1317 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1318 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1319 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1320 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1321 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1322 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1323 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1325 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1326 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1327 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1328 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1329 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1330 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1331 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1332 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1333 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1335 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1336 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1337 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1338 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1339 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1340 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1341 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1342 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1343 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1344 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1346 fjx0 = _mm256_setzero_ps();
1347 fjy0 = _mm256_setzero_ps();
1348 fjz0 = _mm256_setzero_ps();
1349 fjx1 = _mm256_setzero_ps();
1350 fjy1 = _mm256_setzero_ps();
1351 fjz1 = _mm256_setzero_ps();
1352 fjx2 = _mm256_setzero_ps();
1353 fjy2 = _mm256_setzero_ps();
1354 fjz2 = _mm256_setzero_ps();
1355 fjx3 = _mm256_setzero_ps();
1356 fjy3 = _mm256_setzero_ps();
1357 fjz3 = _mm256_setzero_ps();
1359 /**************************
1360 * CALCULATE INTERACTIONS *
1361 **************************/
1363 /* LENNARD-JONES DISPERSION/REPULSION */
1365 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1366 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1370 /* Calculate temporary vectorial force */
1371 tx = _mm256_mul_ps(fscal,dx00);
1372 ty = _mm256_mul_ps(fscal,dy00);
1373 tz = _mm256_mul_ps(fscal,dz00);
1375 /* Update vectorial force */
1376 fix0 = _mm256_add_ps(fix0,tx);
1377 fiy0 = _mm256_add_ps(fiy0,ty);
1378 fiz0 = _mm256_add_ps(fiz0,tz);
1380 fjx0 = _mm256_add_ps(fjx0,tx);
1381 fjy0 = _mm256_add_ps(fjy0,ty);
1382 fjz0 = _mm256_add_ps(fjz0,tz);
1384 /**************************
1385 * CALCULATE INTERACTIONS *
1386 **************************/
1388 /* REACTION-FIELD ELECTROSTATICS */
1389 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1393 /* Calculate temporary vectorial force */
1394 tx = _mm256_mul_ps(fscal,dx11);
1395 ty = _mm256_mul_ps(fscal,dy11);
1396 tz = _mm256_mul_ps(fscal,dz11);
1398 /* Update vectorial force */
1399 fix1 = _mm256_add_ps(fix1,tx);
1400 fiy1 = _mm256_add_ps(fiy1,ty);
1401 fiz1 = _mm256_add_ps(fiz1,tz);
1403 fjx1 = _mm256_add_ps(fjx1,tx);
1404 fjy1 = _mm256_add_ps(fjy1,ty);
1405 fjz1 = _mm256_add_ps(fjz1,tz);
1407 /**************************
1408 * CALCULATE INTERACTIONS *
1409 **************************/
1411 /* REACTION-FIELD ELECTROSTATICS */
1412 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1416 /* Calculate temporary vectorial force */
1417 tx = _mm256_mul_ps(fscal,dx12);
1418 ty = _mm256_mul_ps(fscal,dy12);
1419 tz = _mm256_mul_ps(fscal,dz12);
1421 /* Update vectorial force */
1422 fix1 = _mm256_add_ps(fix1,tx);
1423 fiy1 = _mm256_add_ps(fiy1,ty);
1424 fiz1 = _mm256_add_ps(fiz1,tz);
1426 fjx2 = _mm256_add_ps(fjx2,tx);
1427 fjy2 = _mm256_add_ps(fjy2,ty);
1428 fjz2 = _mm256_add_ps(fjz2,tz);
1430 /**************************
1431 * CALCULATE INTERACTIONS *
1432 **************************/
1434 /* REACTION-FIELD ELECTROSTATICS */
1435 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1439 /* Calculate temporary vectorial force */
1440 tx = _mm256_mul_ps(fscal,dx13);
1441 ty = _mm256_mul_ps(fscal,dy13);
1442 tz = _mm256_mul_ps(fscal,dz13);
1444 /* Update vectorial force */
1445 fix1 = _mm256_add_ps(fix1,tx);
1446 fiy1 = _mm256_add_ps(fiy1,ty);
1447 fiz1 = _mm256_add_ps(fiz1,tz);
1449 fjx3 = _mm256_add_ps(fjx3,tx);
1450 fjy3 = _mm256_add_ps(fjy3,ty);
1451 fjz3 = _mm256_add_ps(fjz3,tz);
1453 /**************************
1454 * CALCULATE INTERACTIONS *
1455 **************************/
1457 /* REACTION-FIELD ELECTROSTATICS */
1458 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1462 /* Calculate temporary vectorial force */
1463 tx = _mm256_mul_ps(fscal,dx21);
1464 ty = _mm256_mul_ps(fscal,dy21);
1465 tz = _mm256_mul_ps(fscal,dz21);
1467 /* Update vectorial force */
1468 fix2 = _mm256_add_ps(fix2,tx);
1469 fiy2 = _mm256_add_ps(fiy2,ty);
1470 fiz2 = _mm256_add_ps(fiz2,tz);
1472 fjx1 = _mm256_add_ps(fjx1,tx);
1473 fjy1 = _mm256_add_ps(fjy1,ty);
1474 fjz1 = _mm256_add_ps(fjz1,tz);
1476 /**************************
1477 * CALCULATE INTERACTIONS *
1478 **************************/
1480 /* REACTION-FIELD ELECTROSTATICS */
1481 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1485 /* Calculate temporary vectorial force */
1486 tx = _mm256_mul_ps(fscal,dx22);
1487 ty = _mm256_mul_ps(fscal,dy22);
1488 tz = _mm256_mul_ps(fscal,dz22);
1490 /* Update vectorial force */
1491 fix2 = _mm256_add_ps(fix2,tx);
1492 fiy2 = _mm256_add_ps(fiy2,ty);
1493 fiz2 = _mm256_add_ps(fiz2,tz);
1495 fjx2 = _mm256_add_ps(fjx2,tx);
1496 fjy2 = _mm256_add_ps(fjy2,ty);
1497 fjz2 = _mm256_add_ps(fjz2,tz);
1499 /**************************
1500 * CALCULATE INTERACTIONS *
1501 **************************/
1503 /* REACTION-FIELD ELECTROSTATICS */
1504 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1508 /* Calculate temporary vectorial force */
1509 tx = _mm256_mul_ps(fscal,dx23);
1510 ty = _mm256_mul_ps(fscal,dy23);
1511 tz = _mm256_mul_ps(fscal,dz23);
1513 /* Update vectorial force */
1514 fix2 = _mm256_add_ps(fix2,tx);
1515 fiy2 = _mm256_add_ps(fiy2,ty);
1516 fiz2 = _mm256_add_ps(fiz2,tz);
1518 fjx3 = _mm256_add_ps(fjx3,tx);
1519 fjy3 = _mm256_add_ps(fjy3,ty);
1520 fjz3 = _mm256_add_ps(fjz3,tz);
1522 /**************************
1523 * CALCULATE INTERACTIONS *
1524 **************************/
1526 /* REACTION-FIELD ELECTROSTATICS */
1527 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1531 /* Calculate temporary vectorial force */
1532 tx = _mm256_mul_ps(fscal,dx31);
1533 ty = _mm256_mul_ps(fscal,dy31);
1534 tz = _mm256_mul_ps(fscal,dz31);
1536 /* Update vectorial force */
1537 fix3 = _mm256_add_ps(fix3,tx);
1538 fiy3 = _mm256_add_ps(fiy3,ty);
1539 fiz3 = _mm256_add_ps(fiz3,tz);
1541 fjx1 = _mm256_add_ps(fjx1,tx);
1542 fjy1 = _mm256_add_ps(fjy1,ty);
1543 fjz1 = _mm256_add_ps(fjz1,tz);
1545 /**************************
1546 * CALCULATE INTERACTIONS *
1547 **************************/
1549 /* REACTION-FIELD ELECTROSTATICS */
1550 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1554 /* Calculate temporary vectorial force */
1555 tx = _mm256_mul_ps(fscal,dx32);
1556 ty = _mm256_mul_ps(fscal,dy32);
1557 tz = _mm256_mul_ps(fscal,dz32);
1559 /* Update vectorial force */
1560 fix3 = _mm256_add_ps(fix3,tx);
1561 fiy3 = _mm256_add_ps(fiy3,ty);
1562 fiz3 = _mm256_add_ps(fiz3,tz);
1564 fjx2 = _mm256_add_ps(fjx2,tx);
1565 fjy2 = _mm256_add_ps(fjy2,ty);
1566 fjz2 = _mm256_add_ps(fjz2,tz);
1568 /**************************
1569 * CALCULATE INTERACTIONS *
1570 **************************/
1572 /* REACTION-FIELD ELECTROSTATICS */
1573 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1577 /* Calculate temporary vectorial force */
1578 tx = _mm256_mul_ps(fscal,dx33);
1579 ty = _mm256_mul_ps(fscal,dy33);
1580 tz = _mm256_mul_ps(fscal,dz33);
1582 /* Update vectorial force */
1583 fix3 = _mm256_add_ps(fix3,tx);
1584 fiy3 = _mm256_add_ps(fiy3,ty);
1585 fiz3 = _mm256_add_ps(fiz3,tz);
1587 fjx3 = _mm256_add_ps(fjx3,tx);
1588 fjy3 = _mm256_add_ps(fjy3,ty);
1589 fjz3 = _mm256_add_ps(fjz3,tz);
1591 fjptrA = f+j_coord_offsetA;
1592 fjptrB = f+j_coord_offsetB;
1593 fjptrC = f+j_coord_offsetC;
1594 fjptrD = f+j_coord_offsetD;
1595 fjptrE = f+j_coord_offsetE;
1596 fjptrF = f+j_coord_offsetF;
1597 fjptrG = f+j_coord_offsetG;
1598 fjptrH = f+j_coord_offsetH;
1600 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1601 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1602 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1604 /* Inner loop uses 273 flops */
1607 if(jidx<j_index_end)
1610 /* Get j neighbor index, and coordinate index */
1611 jnrlistA = jjnr[jidx];
1612 jnrlistB = jjnr[jidx+1];
1613 jnrlistC = jjnr[jidx+2];
1614 jnrlistD = jjnr[jidx+3];
1615 jnrlistE = jjnr[jidx+4];
1616 jnrlistF = jjnr[jidx+5];
1617 jnrlistG = jjnr[jidx+6];
1618 jnrlistH = jjnr[jidx+7];
1619 /* Sign of each element will be negative for non-real atoms.
1620 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1621 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1623 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1624 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1626 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1627 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1628 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1629 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1630 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1631 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1632 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1633 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1634 j_coord_offsetA = DIM*jnrA;
1635 j_coord_offsetB = DIM*jnrB;
1636 j_coord_offsetC = DIM*jnrC;
1637 j_coord_offsetD = DIM*jnrD;
1638 j_coord_offsetE = DIM*jnrE;
1639 j_coord_offsetF = DIM*jnrF;
1640 j_coord_offsetG = DIM*jnrG;
1641 j_coord_offsetH = DIM*jnrH;
1643 /* load j atom coordinates */
1644 gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1645 x+j_coord_offsetC,x+j_coord_offsetD,
1646 x+j_coord_offsetE,x+j_coord_offsetF,
1647 x+j_coord_offsetG,x+j_coord_offsetH,
1648 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1649 &jy2,&jz2,&jx3,&jy3,&jz3);
1651 /* Calculate displacement vector */
1652 dx00 = _mm256_sub_ps(ix0,jx0);
1653 dy00 = _mm256_sub_ps(iy0,jy0);
1654 dz00 = _mm256_sub_ps(iz0,jz0);
1655 dx11 = _mm256_sub_ps(ix1,jx1);
1656 dy11 = _mm256_sub_ps(iy1,jy1);
1657 dz11 = _mm256_sub_ps(iz1,jz1);
1658 dx12 = _mm256_sub_ps(ix1,jx2);
1659 dy12 = _mm256_sub_ps(iy1,jy2);
1660 dz12 = _mm256_sub_ps(iz1,jz2);
1661 dx13 = _mm256_sub_ps(ix1,jx3);
1662 dy13 = _mm256_sub_ps(iy1,jy3);
1663 dz13 = _mm256_sub_ps(iz1,jz3);
1664 dx21 = _mm256_sub_ps(ix2,jx1);
1665 dy21 = _mm256_sub_ps(iy2,jy1);
1666 dz21 = _mm256_sub_ps(iz2,jz1);
1667 dx22 = _mm256_sub_ps(ix2,jx2);
1668 dy22 = _mm256_sub_ps(iy2,jy2);
1669 dz22 = _mm256_sub_ps(iz2,jz2);
1670 dx23 = _mm256_sub_ps(ix2,jx3);
1671 dy23 = _mm256_sub_ps(iy2,jy3);
1672 dz23 = _mm256_sub_ps(iz2,jz3);
1673 dx31 = _mm256_sub_ps(ix3,jx1);
1674 dy31 = _mm256_sub_ps(iy3,jy1);
1675 dz31 = _mm256_sub_ps(iz3,jz1);
1676 dx32 = _mm256_sub_ps(ix3,jx2);
1677 dy32 = _mm256_sub_ps(iy3,jy2);
1678 dz32 = _mm256_sub_ps(iz3,jz2);
1679 dx33 = _mm256_sub_ps(ix3,jx3);
1680 dy33 = _mm256_sub_ps(iy3,jy3);
1681 dz33 = _mm256_sub_ps(iz3,jz3);
1683 /* Calculate squared distance and things based on it */
1684 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1685 rsq11 = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1686 rsq12 = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1687 rsq13 = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1688 rsq21 = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1689 rsq22 = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1690 rsq23 = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1691 rsq31 = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1692 rsq32 = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1693 rsq33 = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1695 rinv11 = gmx_mm256_invsqrt_ps(rsq11);
1696 rinv12 = gmx_mm256_invsqrt_ps(rsq12);
1697 rinv13 = gmx_mm256_invsqrt_ps(rsq13);
1698 rinv21 = gmx_mm256_invsqrt_ps(rsq21);
1699 rinv22 = gmx_mm256_invsqrt_ps(rsq22);
1700 rinv23 = gmx_mm256_invsqrt_ps(rsq23);
1701 rinv31 = gmx_mm256_invsqrt_ps(rsq31);
1702 rinv32 = gmx_mm256_invsqrt_ps(rsq32);
1703 rinv33 = gmx_mm256_invsqrt_ps(rsq33);
1705 rinvsq00 = gmx_mm256_inv_ps(rsq00);
1706 rinvsq11 = _mm256_mul_ps(rinv11,rinv11);
1707 rinvsq12 = _mm256_mul_ps(rinv12,rinv12);
1708 rinvsq13 = _mm256_mul_ps(rinv13,rinv13);
1709 rinvsq21 = _mm256_mul_ps(rinv21,rinv21);
1710 rinvsq22 = _mm256_mul_ps(rinv22,rinv22);
1711 rinvsq23 = _mm256_mul_ps(rinv23,rinv23);
1712 rinvsq31 = _mm256_mul_ps(rinv31,rinv31);
1713 rinvsq32 = _mm256_mul_ps(rinv32,rinv32);
1714 rinvsq33 = _mm256_mul_ps(rinv33,rinv33);
1716 fjx0 = _mm256_setzero_ps();
1717 fjy0 = _mm256_setzero_ps();
1718 fjz0 = _mm256_setzero_ps();
1719 fjx1 = _mm256_setzero_ps();
1720 fjy1 = _mm256_setzero_ps();
1721 fjz1 = _mm256_setzero_ps();
1722 fjx2 = _mm256_setzero_ps();
1723 fjy2 = _mm256_setzero_ps();
1724 fjz2 = _mm256_setzero_ps();
1725 fjx3 = _mm256_setzero_ps();
1726 fjy3 = _mm256_setzero_ps();
1727 fjz3 = _mm256_setzero_ps();
1729 /**************************
1730 * CALCULATE INTERACTIONS *
1731 **************************/
1733 /* LENNARD-JONES DISPERSION/REPULSION */
1735 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1736 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1740 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1742 /* Calculate temporary vectorial force */
1743 tx = _mm256_mul_ps(fscal,dx00);
1744 ty = _mm256_mul_ps(fscal,dy00);
1745 tz = _mm256_mul_ps(fscal,dz00);
1747 /* Update vectorial force */
1748 fix0 = _mm256_add_ps(fix0,tx);
1749 fiy0 = _mm256_add_ps(fiy0,ty);
1750 fiz0 = _mm256_add_ps(fiz0,tz);
1752 fjx0 = _mm256_add_ps(fjx0,tx);
1753 fjy0 = _mm256_add_ps(fjy0,ty);
1754 fjz0 = _mm256_add_ps(fjz0,tz);
1756 /**************************
1757 * CALCULATE INTERACTIONS *
1758 **************************/
1760 /* REACTION-FIELD ELECTROSTATICS */
1761 felec = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1765 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1767 /* Calculate temporary vectorial force */
1768 tx = _mm256_mul_ps(fscal,dx11);
1769 ty = _mm256_mul_ps(fscal,dy11);
1770 tz = _mm256_mul_ps(fscal,dz11);
1772 /* Update vectorial force */
1773 fix1 = _mm256_add_ps(fix1,tx);
1774 fiy1 = _mm256_add_ps(fiy1,ty);
1775 fiz1 = _mm256_add_ps(fiz1,tz);
1777 fjx1 = _mm256_add_ps(fjx1,tx);
1778 fjy1 = _mm256_add_ps(fjy1,ty);
1779 fjz1 = _mm256_add_ps(fjz1,tz);
1781 /**************************
1782 * CALCULATE INTERACTIONS *
1783 **************************/
1785 /* REACTION-FIELD ELECTROSTATICS */
1786 felec = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1790 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1792 /* Calculate temporary vectorial force */
1793 tx = _mm256_mul_ps(fscal,dx12);
1794 ty = _mm256_mul_ps(fscal,dy12);
1795 tz = _mm256_mul_ps(fscal,dz12);
1797 /* Update vectorial force */
1798 fix1 = _mm256_add_ps(fix1,tx);
1799 fiy1 = _mm256_add_ps(fiy1,ty);
1800 fiz1 = _mm256_add_ps(fiz1,tz);
1802 fjx2 = _mm256_add_ps(fjx2,tx);
1803 fjy2 = _mm256_add_ps(fjy2,ty);
1804 fjz2 = _mm256_add_ps(fjz2,tz);
1806 /**************************
1807 * CALCULATE INTERACTIONS *
1808 **************************/
1810 /* REACTION-FIELD ELECTROSTATICS */
1811 felec = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1815 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1817 /* Calculate temporary vectorial force */
1818 tx = _mm256_mul_ps(fscal,dx13);
1819 ty = _mm256_mul_ps(fscal,dy13);
1820 tz = _mm256_mul_ps(fscal,dz13);
1822 /* Update vectorial force */
1823 fix1 = _mm256_add_ps(fix1,tx);
1824 fiy1 = _mm256_add_ps(fiy1,ty);
1825 fiz1 = _mm256_add_ps(fiz1,tz);
1827 fjx3 = _mm256_add_ps(fjx3,tx);
1828 fjy3 = _mm256_add_ps(fjy3,ty);
1829 fjz3 = _mm256_add_ps(fjz3,tz);
1831 /**************************
1832 * CALCULATE INTERACTIONS *
1833 **************************/
1835 /* REACTION-FIELD ELECTROSTATICS */
1836 felec = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1840 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1842 /* Calculate temporary vectorial force */
1843 tx = _mm256_mul_ps(fscal,dx21);
1844 ty = _mm256_mul_ps(fscal,dy21);
1845 tz = _mm256_mul_ps(fscal,dz21);
1847 /* Update vectorial force */
1848 fix2 = _mm256_add_ps(fix2,tx);
1849 fiy2 = _mm256_add_ps(fiy2,ty);
1850 fiz2 = _mm256_add_ps(fiz2,tz);
1852 fjx1 = _mm256_add_ps(fjx1,tx);
1853 fjy1 = _mm256_add_ps(fjy1,ty);
1854 fjz1 = _mm256_add_ps(fjz1,tz);
1856 /**************************
1857 * CALCULATE INTERACTIONS *
1858 **************************/
1860 /* REACTION-FIELD ELECTROSTATICS */
1861 felec = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1865 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1867 /* Calculate temporary vectorial force */
1868 tx = _mm256_mul_ps(fscal,dx22);
1869 ty = _mm256_mul_ps(fscal,dy22);
1870 tz = _mm256_mul_ps(fscal,dz22);
1872 /* Update vectorial force */
1873 fix2 = _mm256_add_ps(fix2,tx);
1874 fiy2 = _mm256_add_ps(fiy2,ty);
1875 fiz2 = _mm256_add_ps(fiz2,tz);
1877 fjx2 = _mm256_add_ps(fjx2,tx);
1878 fjy2 = _mm256_add_ps(fjy2,ty);
1879 fjz2 = _mm256_add_ps(fjz2,tz);
1881 /**************************
1882 * CALCULATE INTERACTIONS *
1883 **************************/
1885 /* REACTION-FIELD ELECTROSTATICS */
1886 felec = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1890 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1892 /* Calculate temporary vectorial force */
1893 tx = _mm256_mul_ps(fscal,dx23);
1894 ty = _mm256_mul_ps(fscal,dy23);
1895 tz = _mm256_mul_ps(fscal,dz23);
1897 /* Update vectorial force */
1898 fix2 = _mm256_add_ps(fix2,tx);
1899 fiy2 = _mm256_add_ps(fiy2,ty);
1900 fiz2 = _mm256_add_ps(fiz2,tz);
1902 fjx3 = _mm256_add_ps(fjx3,tx);
1903 fjy3 = _mm256_add_ps(fjy3,ty);
1904 fjz3 = _mm256_add_ps(fjz3,tz);
1906 /**************************
1907 * CALCULATE INTERACTIONS *
1908 **************************/
1910 /* REACTION-FIELD ELECTROSTATICS */
1911 felec = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1915 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1917 /* Calculate temporary vectorial force */
1918 tx = _mm256_mul_ps(fscal,dx31);
1919 ty = _mm256_mul_ps(fscal,dy31);
1920 tz = _mm256_mul_ps(fscal,dz31);
1922 /* Update vectorial force */
1923 fix3 = _mm256_add_ps(fix3,tx);
1924 fiy3 = _mm256_add_ps(fiy3,ty);
1925 fiz3 = _mm256_add_ps(fiz3,tz);
1927 fjx1 = _mm256_add_ps(fjx1,tx);
1928 fjy1 = _mm256_add_ps(fjy1,ty);
1929 fjz1 = _mm256_add_ps(fjz1,tz);
1931 /**************************
1932 * CALCULATE INTERACTIONS *
1933 **************************/
1935 /* REACTION-FIELD ELECTROSTATICS */
1936 felec = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1940 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1942 /* Calculate temporary vectorial force */
1943 tx = _mm256_mul_ps(fscal,dx32);
1944 ty = _mm256_mul_ps(fscal,dy32);
1945 tz = _mm256_mul_ps(fscal,dz32);
1947 /* Update vectorial force */
1948 fix3 = _mm256_add_ps(fix3,tx);
1949 fiy3 = _mm256_add_ps(fiy3,ty);
1950 fiz3 = _mm256_add_ps(fiz3,tz);
1952 fjx2 = _mm256_add_ps(fjx2,tx);
1953 fjy2 = _mm256_add_ps(fjy2,ty);
1954 fjz2 = _mm256_add_ps(fjz2,tz);
1956 /**************************
1957 * CALCULATE INTERACTIONS *
1958 **************************/
1960 /* REACTION-FIELD ELECTROSTATICS */
1961 felec = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1965 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1967 /* Calculate temporary vectorial force */
1968 tx = _mm256_mul_ps(fscal,dx33);
1969 ty = _mm256_mul_ps(fscal,dy33);
1970 tz = _mm256_mul_ps(fscal,dz33);
1972 /* Update vectorial force */
1973 fix3 = _mm256_add_ps(fix3,tx);
1974 fiy3 = _mm256_add_ps(fiy3,ty);
1975 fiz3 = _mm256_add_ps(fiz3,tz);
1977 fjx3 = _mm256_add_ps(fjx3,tx);
1978 fjy3 = _mm256_add_ps(fjy3,ty);
1979 fjz3 = _mm256_add_ps(fjz3,tz);
1981 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1982 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1983 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1984 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1985 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1986 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1987 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1988 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1990 gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1991 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1992 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1994 /* Inner loop uses 273 flops */
1997 /* End of innermost loop */
1999 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2000 f+i_coord_offset,fshift+i_shift_offset);
2002 /* Increment number of inner iterations */
2003 inneriter += j_index_end - j_index_start;
2005 /* Outer loop uses 24 flops */
2008 /* Increment number of outer iterations */
2011 /* Update outer/inner flops */
2013 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);