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36 * Note: this file was generated by the GROMACS avx_256_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
47 #include "kernelutil_x86_avx_256_single.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_256_single
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: CubicSplineTable
53 * Geometry: Water3-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_VF_avx_256_single
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrE,jnrF,jnrG,jnrH;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
84 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
85 real * vdwioffsetptr0;
86 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 real * vdwioffsetptr1;
88 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
89 real * vdwioffsetptr2;
90 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
92 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
103 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
105 __m128i vfitab_lo,vfitab_hi;
106 __m128i ifour = _mm_set1_epi32(4);
107 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
109 __m256 dummy_mask,cutoff_mask;
110 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
111 __m256 one = _mm256_set1_ps(1.0);
112 __m256 two = _mm256_set1_ps(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm256_set1_ps(fr->ic->epsfac);
125 charge = mdatoms->chargeA;
126 krf = _mm256_set1_ps(fr->ic->k_rf);
127 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
128 crf = _mm256_set1_ps(fr->ic->c_rf);
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 vftab = kernel_data->table_vdw->data;
134 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
136 /* Setup water-specific parameters */
137 inr = nlist->iinr[0];
138 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
139 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
140 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
141 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
143 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
144 rcutoff_scalar = fr->ic->rcoulomb;
145 rcutoff = _mm256_set1_ps(rcutoff_scalar);
146 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
148 /* Avoid stupid compiler warnings */
149 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
162 for(iidx=0;iidx<4*DIM;iidx++)
167 /* Start outer loop over neighborlists */
168 for(iidx=0; iidx<nri; iidx++)
170 /* Load shift vector for this list */
171 i_shift_offset = DIM*shiftidx[iidx];
173 /* Load limits for loop over neighbors */
174 j_index_start = jindex[iidx];
175 j_index_end = jindex[iidx+1];
177 /* Get outer coordinate index */
179 i_coord_offset = DIM*inr;
181 /* Load i particle coords and add shift vector */
182 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
183 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
185 fix0 = _mm256_setzero_ps();
186 fiy0 = _mm256_setzero_ps();
187 fiz0 = _mm256_setzero_ps();
188 fix1 = _mm256_setzero_ps();
189 fiy1 = _mm256_setzero_ps();
190 fiz1 = _mm256_setzero_ps();
191 fix2 = _mm256_setzero_ps();
192 fiy2 = _mm256_setzero_ps();
193 fiz2 = _mm256_setzero_ps();
195 /* Reset potential sums */
196 velecsum = _mm256_setzero_ps();
197 vvdwsum = _mm256_setzero_ps();
199 /* Start inner kernel loop */
200 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
203 /* Get j neighbor index, and coordinate index */
212 j_coord_offsetA = DIM*jnrA;
213 j_coord_offsetB = DIM*jnrB;
214 j_coord_offsetC = DIM*jnrC;
215 j_coord_offsetD = DIM*jnrD;
216 j_coord_offsetE = DIM*jnrE;
217 j_coord_offsetF = DIM*jnrF;
218 j_coord_offsetG = DIM*jnrG;
219 j_coord_offsetH = DIM*jnrH;
221 /* load j atom coordinates */
222 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
223 x+j_coord_offsetC,x+j_coord_offsetD,
224 x+j_coord_offsetE,x+j_coord_offsetF,
225 x+j_coord_offsetG,x+j_coord_offsetH,
228 /* Calculate displacement vector */
229 dx00 = _mm256_sub_ps(ix0,jx0);
230 dy00 = _mm256_sub_ps(iy0,jy0);
231 dz00 = _mm256_sub_ps(iz0,jz0);
232 dx10 = _mm256_sub_ps(ix1,jx0);
233 dy10 = _mm256_sub_ps(iy1,jy0);
234 dz10 = _mm256_sub_ps(iz1,jz0);
235 dx20 = _mm256_sub_ps(ix2,jx0);
236 dy20 = _mm256_sub_ps(iy2,jy0);
237 dz20 = _mm256_sub_ps(iz2,jz0);
239 /* Calculate squared distance and things based on it */
240 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
241 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
242 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
244 rinv00 = avx256_invsqrt_f(rsq00);
245 rinv10 = avx256_invsqrt_f(rsq10);
246 rinv20 = avx256_invsqrt_f(rsq20);
248 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
249 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
250 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
252 /* Load parameters for j particles */
253 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
254 charge+jnrC+0,charge+jnrD+0,
255 charge+jnrE+0,charge+jnrF+0,
256 charge+jnrG+0,charge+jnrH+0);
257 vdwjidx0A = 2*vdwtype[jnrA+0];
258 vdwjidx0B = 2*vdwtype[jnrB+0];
259 vdwjidx0C = 2*vdwtype[jnrC+0];
260 vdwjidx0D = 2*vdwtype[jnrD+0];
261 vdwjidx0E = 2*vdwtype[jnrE+0];
262 vdwjidx0F = 2*vdwtype[jnrF+0];
263 vdwjidx0G = 2*vdwtype[jnrG+0];
264 vdwjidx0H = 2*vdwtype[jnrH+0];
266 fjx0 = _mm256_setzero_ps();
267 fjy0 = _mm256_setzero_ps();
268 fjz0 = _mm256_setzero_ps();
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
274 if (gmx_mm256_any_lt(rsq00,rcutoff2))
277 r00 = _mm256_mul_ps(rsq00,rinv00);
279 /* Compute parameters for interactions between i and j atoms */
280 qq00 = _mm256_mul_ps(iq0,jq0);
281 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
282 vdwioffsetptr0+vdwjidx0B,
283 vdwioffsetptr0+vdwjidx0C,
284 vdwioffsetptr0+vdwjidx0D,
285 vdwioffsetptr0+vdwjidx0E,
286 vdwioffsetptr0+vdwjidx0F,
287 vdwioffsetptr0+vdwjidx0G,
288 vdwioffsetptr0+vdwjidx0H,
291 /* Calculate table index by multiplying r with table scale and truncate to integer */
292 rt = _mm256_mul_ps(r00,vftabscale);
293 vfitab = _mm256_cvttps_epi32(rt);
294 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
295 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
296 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
297 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
298 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
299 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
301 /* REACTION-FIELD ELECTROSTATICS */
302 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
303 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
305 /* CUBIC SPLINE TABLE DISPERSION */
306 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
307 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
308 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
309 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
310 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
311 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
312 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
313 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
314 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
315 Heps = _mm256_mul_ps(vfeps,H);
316 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
317 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
318 vvdw6 = _mm256_mul_ps(c6_00,VV);
319 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
320 fvdw6 = _mm256_mul_ps(c6_00,FF);
322 /* CUBIC SPLINE TABLE REPULSION */
323 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
324 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
325 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
326 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
327 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
328 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
329 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
330 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
331 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
332 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
333 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
334 Heps = _mm256_mul_ps(vfeps,H);
335 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
336 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
337 vvdw12 = _mm256_mul_ps(c12_00,VV);
338 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
339 fvdw12 = _mm256_mul_ps(c12_00,FF);
340 vvdw = _mm256_add_ps(vvdw12,vvdw6);
341 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
343 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
345 /* Update potential sum for this i atom from the interaction with this j atom. */
346 velec = _mm256_and_ps(velec,cutoff_mask);
347 velecsum = _mm256_add_ps(velecsum,velec);
348 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
349 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
351 fscal = _mm256_add_ps(felec,fvdw);
353 fscal = _mm256_and_ps(fscal,cutoff_mask);
355 /* Calculate temporary vectorial force */
356 tx = _mm256_mul_ps(fscal,dx00);
357 ty = _mm256_mul_ps(fscal,dy00);
358 tz = _mm256_mul_ps(fscal,dz00);
360 /* Update vectorial force */
361 fix0 = _mm256_add_ps(fix0,tx);
362 fiy0 = _mm256_add_ps(fiy0,ty);
363 fiz0 = _mm256_add_ps(fiz0,tz);
365 fjx0 = _mm256_add_ps(fjx0,tx);
366 fjy0 = _mm256_add_ps(fjy0,ty);
367 fjz0 = _mm256_add_ps(fjz0,tz);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 if (gmx_mm256_any_lt(rsq10,rcutoff2))
378 /* Compute parameters for interactions between i and j atoms */
379 qq10 = _mm256_mul_ps(iq1,jq0);
381 /* REACTION-FIELD ELECTROSTATICS */
382 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
383 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
385 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
387 /* Update potential sum for this i atom from the interaction with this j atom. */
388 velec = _mm256_and_ps(velec,cutoff_mask);
389 velecsum = _mm256_add_ps(velecsum,velec);
393 fscal = _mm256_and_ps(fscal,cutoff_mask);
395 /* Calculate temporary vectorial force */
396 tx = _mm256_mul_ps(fscal,dx10);
397 ty = _mm256_mul_ps(fscal,dy10);
398 tz = _mm256_mul_ps(fscal,dz10);
400 /* Update vectorial force */
401 fix1 = _mm256_add_ps(fix1,tx);
402 fiy1 = _mm256_add_ps(fiy1,ty);
403 fiz1 = _mm256_add_ps(fiz1,tz);
405 fjx0 = _mm256_add_ps(fjx0,tx);
406 fjy0 = _mm256_add_ps(fjy0,ty);
407 fjz0 = _mm256_add_ps(fjz0,tz);
411 /**************************
412 * CALCULATE INTERACTIONS *
413 **************************/
415 if (gmx_mm256_any_lt(rsq20,rcutoff2))
418 /* Compute parameters for interactions between i and j atoms */
419 qq20 = _mm256_mul_ps(iq2,jq0);
421 /* REACTION-FIELD ELECTROSTATICS */
422 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
423 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
425 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velec = _mm256_and_ps(velec,cutoff_mask);
429 velecsum = _mm256_add_ps(velecsum,velec);
433 fscal = _mm256_and_ps(fscal,cutoff_mask);
435 /* Calculate temporary vectorial force */
436 tx = _mm256_mul_ps(fscal,dx20);
437 ty = _mm256_mul_ps(fscal,dy20);
438 tz = _mm256_mul_ps(fscal,dz20);
440 /* Update vectorial force */
441 fix2 = _mm256_add_ps(fix2,tx);
442 fiy2 = _mm256_add_ps(fiy2,ty);
443 fiz2 = _mm256_add_ps(fiz2,tz);
445 fjx0 = _mm256_add_ps(fjx0,tx);
446 fjy0 = _mm256_add_ps(fjy0,ty);
447 fjz0 = _mm256_add_ps(fjz0,tz);
451 fjptrA = f+j_coord_offsetA;
452 fjptrB = f+j_coord_offsetB;
453 fjptrC = f+j_coord_offsetC;
454 fjptrD = f+j_coord_offsetD;
455 fjptrE = f+j_coord_offsetE;
456 fjptrF = f+j_coord_offsetF;
457 fjptrG = f+j_coord_offsetG;
458 fjptrH = f+j_coord_offsetH;
460 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
462 /* Inner loop uses 147 flops */
468 /* Get j neighbor index, and coordinate index */
469 jnrlistA = jjnr[jidx];
470 jnrlistB = jjnr[jidx+1];
471 jnrlistC = jjnr[jidx+2];
472 jnrlistD = jjnr[jidx+3];
473 jnrlistE = jjnr[jidx+4];
474 jnrlistF = jjnr[jidx+5];
475 jnrlistG = jjnr[jidx+6];
476 jnrlistH = jjnr[jidx+7];
477 /* Sign of each element will be negative for non-real atoms.
478 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
479 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
481 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
482 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
484 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
485 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
486 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
487 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
488 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
489 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
490 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
491 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
492 j_coord_offsetA = DIM*jnrA;
493 j_coord_offsetB = DIM*jnrB;
494 j_coord_offsetC = DIM*jnrC;
495 j_coord_offsetD = DIM*jnrD;
496 j_coord_offsetE = DIM*jnrE;
497 j_coord_offsetF = DIM*jnrF;
498 j_coord_offsetG = DIM*jnrG;
499 j_coord_offsetH = DIM*jnrH;
501 /* load j atom coordinates */
502 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
503 x+j_coord_offsetC,x+j_coord_offsetD,
504 x+j_coord_offsetE,x+j_coord_offsetF,
505 x+j_coord_offsetG,x+j_coord_offsetH,
508 /* Calculate displacement vector */
509 dx00 = _mm256_sub_ps(ix0,jx0);
510 dy00 = _mm256_sub_ps(iy0,jy0);
511 dz00 = _mm256_sub_ps(iz0,jz0);
512 dx10 = _mm256_sub_ps(ix1,jx0);
513 dy10 = _mm256_sub_ps(iy1,jy0);
514 dz10 = _mm256_sub_ps(iz1,jz0);
515 dx20 = _mm256_sub_ps(ix2,jx0);
516 dy20 = _mm256_sub_ps(iy2,jy0);
517 dz20 = _mm256_sub_ps(iz2,jz0);
519 /* Calculate squared distance and things based on it */
520 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
521 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
522 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
524 rinv00 = avx256_invsqrt_f(rsq00);
525 rinv10 = avx256_invsqrt_f(rsq10);
526 rinv20 = avx256_invsqrt_f(rsq20);
528 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
529 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
530 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
532 /* Load parameters for j particles */
533 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
534 charge+jnrC+0,charge+jnrD+0,
535 charge+jnrE+0,charge+jnrF+0,
536 charge+jnrG+0,charge+jnrH+0);
537 vdwjidx0A = 2*vdwtype[jnrA+0];
538 vdwjidx0B = 2*vdwtype[jnrB+0];
539 vdwjidx0C = 2*vdwtype[jnrC+0];
540 vdwjidx0D = 2*vdwtype[jnrD+0];
541 vdwjidx0E = 2*vdwtype[jnrE+0];
542 vdwjidx0F = 2*vdwtype[jnrF+0];
543 vdwjidx0G = 2*vdwtype[jnrG+0];
544 vdwjidx0H = 2*vdwtype[jnrH+0];
546 fjx0 = _mm256_setzero_ps();
547 fjy0 = _mm256_setzero_ps();
548 fjz0 = _mm256_setzero_ps();
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
554 if (gmx_mm256_any_lt(rsq00,rcutoff2))
557 r00 = _mm256_mul_ps(rsq00,rinv00);
558 r00 = _mm256_andnot_ps(dummy_mask,r00);
560 /* Compute parameters for interactions between i and j atoms */
561 qq00 = _mm256_mul_ps(iq0,jq0);
562 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
563 vdwioffsetptr0+vdwjidx0B,
564 vdwioffsetptr0+vdwjidx0C,
565 vdwioffsetptr0+vdwjidx0D,
566 vdwioffsetptr0+vdwjidx0E,
567 vdwioffsetptr0+vdwjidx0F,
568 vdwioffsetptr0+vdwjidx0G,
569 vdwioffsetptr0+vdwjidx0H,
572 /* Calculate table index by multiplying r with table scale and truncate to integer */
573 rt = _mm256_mul_ps(r00,vftabscale);
574 vfitab = _mm256_cvttps_epi32(rt);
575 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
576 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
577 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
578 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
579 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
580 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
582 /* REACTION-FIELD ELECTROSTATICS */
583 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
584 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
586 /* CUBIC SPLINE TABLE DISPERSION */
587 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
588 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
589 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
590 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
591 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
592 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
593 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
594 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
595 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
596 Heps = _mm256_mul_ps(vfeps,H);
597 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
598 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
599 vvdw6 = _mm256_mul_ps(c6_00,VV);
600 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
601 fvdw6 = _mm256_mul_ps(c6_00,FF);
603 /* CUBIC SPLINE TABLE REPULSION */
604 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
605 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
606 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
607 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
608 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
609 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
610 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
611 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
612 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
613 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
614 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
615 Heps = _mm256_mul_ps(vfeps,H);
616 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
617 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
618 vvdw12 = _mm256_mul_ps(c12_00,VV);
619 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
620 fvdw12 = _mm256_mul_ps(c12_00,FF);
621 vvdw = _mm256_add_ps(vvdw12,vvdw6);
622 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
624 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
626 /* Update potential sum for this i atom from the interaction with this j atom. */
627 velec = _mm256_and_ps(velec,cutoff_mask);
628 velec = _mm256_andnot_ps(dummy_mask,velec);
629 velecsum = _mm256_add_ps(velecsum,velec);
630 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
631 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
632 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
634 fscal = _mm256_add_ps(felec,fvdw);
636 fscal = _mm256_and_ps(fscal,cutoff_mask);
638 fscal = _mm256_andnot_ps(dummy_mask,fscal);
640 /* Calculate temporary vectorial force */
641 tx = _mm256_mul_ps(fscal,dx00);
642 ty = _mm256_mul_ps(fscal,dy00);
643 tz = _mm256_mul_ps(fscal,dz00);
645 /* Update vectorial force */
646 fix0 = _mm256_add_ps(fix0,tx);
647 fiy0 = _mm256_add_ps(fiy0,ty);
648 fiz0 = _mm256_add_ps(fiz0,tz);
650 fjx0 = _mm256_add_ps(fjx0,tx);
651 fjy0 = _mm256_add_ps(fjy0,ty);
652 fjz0 = _mm256_add_ps(fjz0,tz);
656 /**************************
657 * CALCULATE INTERACTIONS *
658 **************************/
660 if (gmx_mm256_any_lt(rsq10,rcutoff2))
663 /* Compute parameters for interactions between i and j atoms */
664 qq10 = _mm256_mul_ps(iq1,jq0);
666 /* REACTION-FIELD ELECTROSTATICS */
667 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
668 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
670 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
672 /* Update potential sum for this i atom from the interaction with this j atom. */
673 velec = _mm256_and_ps(velec,cutoff_mask);
674 velec = _mm256_andnot_ps(dummy_mask,velec);
675 velecsum = _mm256_add_ps(velecsum,velec);
679 fscal = _mm256_and_ps(fscal,cutoff_mask);
681 fscal = _mm256_andnot_ps(dummy_mask,fscal);
683 /* Calculate temporary vectorial force */
684 tx = _mm256_mul_ps(fscal,dx10);
685 ty = _mm256_mul_ps(fscal,dy10);
686 tz = _mm256_mul_ps(fscal,dz10);
688 /* Update vectorial force */
689 fix1 = _mm256_add_ps(fix1,tx);
690 fiy1 = _mm256_add_ps(fiy1,ty);
691 fiz1 = _mm256_add_ps(fiz1,tz);
693 fjx0 = _mm256_add_ps(fjx0,tx);
694 fjy0 = _mm256_add_ps(fjy0,ty);
695 fjz0 = _mm256_add_ps(fjz0,tz);
699 /**************************
700 * CALCULATE INTERACTIONS *
701 **************************/
703 if (gmx_mm256_any_lt(rsq20,rcutoff2))
706 /* Compute parameters for interactions between i and j atoms */
707 qq20 = _mm256_mul_ps(iq2,jq0);
709 /* REACTION-FIELD ELECTROSTATICS */
710 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
711 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
713 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
715 /* Update potential sum for this i atom from the interaction with this j atom. */
716 velec = _mm256_and_ps(velec,cutoff_mask);
717 velec = _mm256_andnot_ps(dummy_mask,velec);
718 velecsum = _mm256_add_ps(velecsum,velec);
722 fscal = _mm256_and_ps(fscal,cutoff_mask);
724 fscal = _mm256_andnot_ps(dummy_mask,fscal);
726 /* Calculate temporary vectorial force */
727 tx = _mm256_mul_ps(fscal,dx20);
728 ty = _mm256_mul_ps(fscal,dy20);
729 tz = _mm256_mul_ps(fscal,dz20);
731 /* Update vectorial force */
732 fix2 = _mm256_add_ps(fix2,tx);
733 fiy2 = _mm256_add_ps(fiy2,ty);
734 fiz2 = _mm256_add_ps(fiz2,tz);
736 fjx0 = _mm256_add_ps(fjx0,tx);
737 fjy0 = _mm256_add_ps(fjy0,ty);
738 fjz0 = _mm256_add_ps(fjz0,tz);
742 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
743 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
744 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
745 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
746 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
747 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
748 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
749 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
751 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
753 /* Inner loop uses 148 flops */
756 /* End of innermost loop */
758 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
759 f+i_coord_offset,fshift+i_shift_offset);
762 /* Update potential energies */
763 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
764 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
766 /* Increment number of inner iterations */
767 inneriter += j_index_end - j_index_start;
769 /* Outer loop uses 20 flops */
772 /* Increment number of outer iterations */
775 /* Update outer/inner flops */
777 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*148);
780 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_256_single
781 * Electrostatics interaction: ReactionField
782 * VdW interaction: CubicSplineTable
783 * Geometry: Water3-Particle
784 * Calculate force/pot: Force
787 nb_kernel_ElecRFCut_VdwCSTab_GeomW3P1_F_avx_256_single
788 (t_nblist * gmx_restrict nlist,
789 rvec * gmx_restrict xx,
790 rvec * gmx_restrict ff,
791 struct t_forcerec * gmx_restrict fr,
792 t_mdatoms * gmx_restrict mdatoms,
793 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
794 t_nrnb * gmx_restrict nrnb)
796 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
797 * just 0 for non-waters.
798 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
799 * jnr indices corresponding to data put in the four positions in the SIMD register.
801 int i_shift_offset,i_coord_offset,outeriter,inneriter;
802 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
803 int jnrA,jnrB,jnrC,jnrD;
804 int jnrE,jnrF,jnrG,jnrH;
805 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
806 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
807 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
808 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
809 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
811 real *shiftvec,*fshift,*x,*f;
812 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
814 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
815 real * vdwioffsetptr0;
816 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
817 real * vdwioffsetptr1;
818 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
819 real * vdwioffsetptr2;
820 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
821 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
822 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
823 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
824 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
825 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
826 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
829 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
832 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
833 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
835 __m128i vfitab_lo,vfitab_hi;
836 __m128i ifour = _mm_set1_epi32(4);
837 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
839 __m256 dummy_mask,cutoff_mask;
840 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
841 __m256 one = _mm256_set1_ps(1.0);
842 __m256 two = _mm256_set1_ps(2.0);
848 jindex = nlist->jindex;
850 shiftidx = nlist->shift;
852 shiftvec = fr->shift_vec[0];
853 fshift = fr->fshift[0];
854 facel = _mm256_set1_ps(fr->ic->epsfac);
855 charge = mdatoms->chargeA;
856 krf = _mm256_set1_ps(fr->ic->k_rf);
857 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
858 crf = _mm256_set1_ps(fr->ic->c_rf);
859 nvdwtype = fr->ntype;
861 vdwtype = mdatoms->typeA;
863 vftab = kernel_data->table_vdw->data;
864 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
866 /* Setup water-specific parameters */
867 inr = nlist->iinr[0];
868 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
869 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
870 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
871 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
873 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
874 rcutoff_scalar = fr->ic->rcoulomb;
875 rcutoff = _mm256_set1_ps(rcutoff_scalar);
876 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
878 /* Avoid stupid compiler warnings */
879 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
892 for(iidx=0;iidx<4*DIM;iidx++)
897 /* Start outer loop over neighborlists */
898 for(iidx=0; iidx<nri; iidx++)
900 /* Load shift vector for this list */
901 i_shift_offset = DIM*shiftidx[iidx];
903 /* Load limits for loop over neighbors */
904 j_index_start = jindex[iidx];
905 j_index_end = jindex[iidx+1];
907 /* Get outer coordinate index */
909 i_coord_offset = DIM*inr;
911 /* Load i particle coords and add shift vector */
912 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
913 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
915 fix0 = _mm256_setzero_ps();
916 fiy0 = _mm256_setzero_ps();
917 fiz0 = _mm256_setzero_ps();
918 fix1 = _mm256_setzero_ps();
919 fiy1 = _mm256_setzero_ps();
920 fiz1 = _mm256_setzero_ps();
921 fix2 = _mm256_setzero_ps();
922 fiy2 = _mm256_setzero_ps();
923 fiz2 = _mm256_setzero_ps();
925 /* Start inner kernel loop */
926 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
929 /* Get j neighbor index, and coordinate index */
938 j_coord_offsetA = DIM*jnrA;
939 j_coord_offsetB = DIM*jnrB;
940 j_coord_offsetC = DIM*jnrC;
941 j_coord_offsetD = DIM*jnrD;
942 j_coord_offsetE = DIM*jnrE;
943 j_coord_offsetF = DIM*jnrF;
944 j_coord_offsetG = DIM*jnrG;
945 j_coord_offsetH = DIM*jnrH;
947 /* load j atom coordinates */
948 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
949 x+j_coord_offsetC,x+j_coord_offsetD,
950 x+j_coord_offsetE,x+j_coord_offsetF,
951 x+j_coord_offsetG,x+j_coord_offsetH,
954 /* Calculate displacement vector */
955 dx00 = _mm256_sub_ps(ix0,jx0);
956 dy00 = _mm256_sub_ps(iy0,jy0);
957 dz00 = _mm256_sub_ps(iz0,jz0);
958 dx10 = _mm256_sub_ps(ix1,jx0);
959 dy10 = _mm256_sub_ps(iy1,jy0);
960 dz10 = _mm256_sub_ps(iz1,jz0);
961 dx20 = _mm256_sub_ps(ix2,jx0);
962 dy20 = _mm256_sub_ps(iy2,jy0);
963 dz20 = _mm256_sub_ps(iz2,jz0);
965 /* Calculate squared distance and things based on it */
966 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
967 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
968 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
970 rinv00 = avx256_invsqrt_f(rsq00);
971 rinv10 = avx256_invsqrt_f(rsq10);
972 rinv20 = avx256_invsqrt_f(rsq20);
974 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
975 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
976 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
978 /* Load parameters for j particles */
979 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
980 charge+jnrC+0,charge+jnrD+0,
981 charge+jnrE+0,charge+jnrF+0,
982 charge+jnrG+0,charge+jnrH+0);
983 vdwjidx0A = 2*vdwtype[jnrA+0];
984 vdwjidx0B = 2*vdwtype[jnrB+0];
985 vdwjidx0C = 2*vdwtype[jnrC+0];
986 vdwjidx0D = 2*vdwtype[jnrD+0];
987 vdwjidx0E = 2*vdwtype[jnrE+0];
988 vdwjidx0F = 2*vdwtype[jnrF+0];
989 vdwjidx0G = 2*vdwtype[jnrG+0];
990 vdwjidx0H = 2*vdwtype[jnrH+0];
992 fjx0 = _mm256_setzero_ps();
993 fjy0 = _mm256_setzero_ps();
994 fjz0 = _mm256_setzero_ps();
996 /**************************
997 * CALCULATE INTERACTIONS *
998 **************************/
1000 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1003 r00 = _mm256_mul_ps(rsq00,rinv00);
1005 /* Compute parameters for interactions between i and j atoms */
1006 qq00 = _mm256_mul_ps(iq0,jq0);
1007 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1008 vdwioffsetptr0+vdwjidx0B,
1009 vdwioffsetptr0+vdwjidx0C,
1010 vdwioffsetptr0+vdwjidx0D,
1011 vdwioffsetptr0+vdwjidx0E,
1012 vdwioffsetptr0+vdwjidx0F,
1013 vdwioffsetptr0+vdwjidx0G,
1014 vdwioffsetptr0+vdwjidx0H,
1017 /* Calculate table index by multiplying r with table scale and truncate to integer */
1018 rt = _mm256_mul_ps(r00,vftabscale);
1019 vfitab = _mm256_cvttps_epi32(rt);
1020 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1021 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1022 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1023 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1024 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1025 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1027 /* REACTION-FIELD ELECTROSTATICS */
1028 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1030 /* CUBIC SPLINE TABLE DISPERSION */
1031 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1032 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1033 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1034 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1035 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1036 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1037 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1038 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1039 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1040 Heps = _mm256_mul_ps(vfeps,H);
1041 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1042 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1043 fvdw6 = _mm256_mul_ps(c6_00,FF);
1045 /* CUBIC SPLINE TABLE REPULSION */
1046 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1047 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1048 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1049 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1050 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1051 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1052 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1053 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1054 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1055 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1056 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1057 Heps = _mm256_mul_ps(vfeps,H);
1058 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1059 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1060 fvdw12 = _mm256_mul_ps(c12_00,FF);
1061 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1063 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1065 fscal = _mm256_add_ps(felec,fvdw);
1067 fscal = _mm256_and_ps(fscal,cutoff_mask);
1069 /* Calculate temporary vectorial force */
1070 tx = _mm256_mul_ps(fscal,dx00);
1071 ty = _mm256_mul_ps(fscal,dy00);
1072 tz = _mm256_mul_ps(fscal,dz00);
1074 /* Update vectorial force */
1075 fix0 = _mm256_add_ps(fix0,tx);
1076 fiy0 = _mm256_add_ps(fiy0,ty);
1077 fiz0 = _mm256_add_ps(fiz0,tz);
1079 fjx0 = _mm256_add_ps(fjx0,tx);
1080 fjy0 = _mm256_add_ps(fjy0,ty);
1081 fjz0 = _mm256_add_ps(fjz0,tz);
1085 /**************************
1086 * CALCULATE INTERACTIONS *
1087 **************************/
1089 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1092 /* Compute parameters for interactions between i and j atoms */
1093 qq10 = _mm256_mul_ps(iq1,jq0);
1095 /* REACTION-FIELD ELECTROSTATICS */
1096 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1098 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1102 fscal = _mm256_and_ps(fscal,cutoff_mask);
1104 /* Calculate temporary vectorial force */
1105 tx = _mm256_mul_ps(fscal,dx10);
1106 ty = _mm256_mul_ps(fscal,dy10);
1107 tz = _mm256_mul_ps(fscal,dz10);
1109 /* Update vectorial force */
1110 fix1 = _mm256_add_ps(fix1,tx);
1111 fiy1 = _mm256_add_ps(fiy1,ty);
1112 fiz1 = _mm256_add_ps(fiz1,tz);
1114 fjx0 = _mm256_add_ps(fjx0,tx);
1115 fjy0 = _mm256_add_ps(fjy0,ty);
1116 fjz0 = _mm256_add_ps(fjz0,tz);
1120 /**************************
1121 * CALCULATE INTERACTIONS *
1122 **************************/
1124 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1127 /* Compute parameters for interactions between i and j atoms */
1128 qq20 = _mm256_mul_ps(iq2,jq0);
1130 /* REACTION-FIELD ELECTROSTATICS */
1131 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1133 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1137 fscal = _mm256_and_ps(fscal,cutoff_mask);
1139 /* Calculate temporary vectorial force */
1140 tx = _mm256_mul_ps(fscal,dx20);
1141 ty = _mm256_mul_ps(fscal,dy20);
1142 tz = _mm256_mul_ps(fscal,dz20);
1144 /* Update vectorial force */
1145 fix2 = _mm256_add_ps(fix2,tx);
1146 fiy2 = _mm256_add_ps(fiy2,ty);
1147 fiz2 = _mm256_add_ps(fiz2,tz);
1149 fjx0 = _mm256_add_ps(fjx0,tx);
1150 fjy0 = _mm256_add_ps(fjy0,ty);
1151 fjz0 = _mm256_add_ps(fjz0,tz);
1155 fjptrA = f+j_coord_offsetA;
1156 fjptrB = f+j_coord_offsetB;
1157 fjptrC = f+j_coord_offsetC;
1158 fjptrD = f+j_coord_offsetD;
1159 fjptrE = f+j_coord_offsetE;
1160 fjptrF = f+j_coord_offsetF;
1161 fjptrG = f+j_coord_offsetG;
1162 fjptrH = f+j_coord_offsetH;
1164 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1166 /* Inner loop uses 120 flops */
1169 if(jidx<j_index_end)
1172 /* Get j neighbor index, and coordinate index */
1173 jnrlistA = jjnr[jidx];
1174 jnrlistB = jjnr[jidx+1];
1175 jnrlistC = jjnr[jidx+2];
1176 jnrlistD = jjnr[jidx+3];
1177 jnrlistE = jjnr[jidx+4];
1178 jnrlistF = jjnr[jidx+5];
1179 jnrlistG = jjnr[jidx+6];
1180 jnrlistH = jjnr[jidx+7];
1181 /* Sign of each element will be negative for non-real atoms.
1182 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1183 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1185 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1186 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1188 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1189 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1190 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1191 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1192 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1193 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1194 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1195 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1196 j_coord_offsetA = DIM*jnrA;
1197 j_coord_offsetB = DIM*jnrB;
1198 j_coord_offsetC = DIM*jnrC;
1199 j_coord_offsetD = DIM*jnrD;
1200 j_coord_offsetE = DIM*jnrE;
1201 j_coord_offsetF = DIM*jnrF;
1202 j_coord_offsetG = DIM*jnrG;
1203 j_coord_offsetH = DIM*jnrH;
1205 /* load j atom coordinates */
1206 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1207 x+j_coord_offsetC,x+j_coord_offsetD,
1208 x+j_coord_offsetE,x+j_coord_offsetF,
1209 x+j_coord_offsetG,x+j_coord_offsetH,
1212 /* Calculate displacement vector */
1213 dx00 = _mm256_sub_ps(ix0,jx0);
1214 dy00 = _mm256_sub_ps(iy0,jy0);
1215 dz00 = _mm256_sub_ps(iz0,jz0);
1216 dx10 = _mm256_sub_ps(ix1,jx0);
1217 dy10 = _mm256_sub_ps(iy1,jy0);
1218 dz10 = _mm256_sub_ps(iz1,jz0);
1219 dx20 = _mm256_sub_ps(ix2,jx0);
1220 dy20 = _mm256_sub_ps(iy2,jy0);
1221 dz20 = _mm256_sub_ps(iz2,jz0);
1223 /* Calculate squared distance and things based on it */
1224 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1225 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1226 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1228 rinv00 = avx256_invsqrt_f(rsq00);
1229 rinv10 = avx256_invsqrt_f(rsq10);
1230 rinv20 = avx256_invsqrt_f(rsq20);
1232 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1233 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1234 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1236 /* Load parameters for j particles */
1237 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1238 charge+jnrC+0,charge+jnrD+0,
1239 charge+jnrE+0,charge+jnrF+0,
1240 charge+jnrG+0,charge+jnrH+0);
1241 vdwjidx0A = 2*vdwtype[jnrA+0];
1242 vdwjidx0B = 2*vdwtype[jnrB+0];
1243 vdwjidx0C = 2*vdwtype[jnrC+0];
1244 vdwjidx0D = 2*vdwtype[jnrD+0];
1245 vdwjidx0E = 2*vdwtype[jnrE+0];
1246 vdwjidx0F = 2*vdwtype[jnrF+0];
1247 vdwjidx0G = 2*vdwtype[jnrG+0];
1248 vdwjidx0H = 2*vdwtype[jnrH+0];
1250 fjx0 = _mm256_setzero_ps();
1251 fjy0 = _mm256_setzero_ps();
1252 fjz0 = _mm256_setzero_ps();
1254 /**************************
1255 * CALCULATE INTERACTIONS *
1256 **************************/
1258 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1261 r00 = _mm256_mul_ps(rsq00,rinv00);
1262 r00 = _mm256_andnot_ps(dummy_mask,r00);
1264 /* Compute parameters for interactions between i and j atoms */
1265 qq00 = _mm256_mul_ps(iq0,jq0);
1266 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1267 vdwioffsetptr0+vdwjidx0B,
1268 vdwioffsetptr0+vdwjidx0C,
1269 vdwioffsetptr0+vdwjidx0D,
1270 vdwioffsetptr0+vdwjidx0E,
1271 vdwioffsetptr0+vdwjidx0F,
1272 vdwioffsetptr0+vdwjidx0G,
1273 vdwioffsetptr0+vdwjidx0H,
1276 /* Calculate table index by multiplying r with table scale and truncate to integer */
1277 rt = _mm256_mul_ps(r00,vftabscale);
1278 vfitab = _mm256_cvttps_epi32(rt);
1279 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1280 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1281 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1282 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1283 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1284 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1286 /* REACTION-FIELD ELECTROSTATICS */
1287 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1289 /* CUBIC SPLINE TABLE DISPERSION */
1290 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1291 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1292 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1293 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1294 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1295 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1296 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1297 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1298 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1299 Heps = _mm256_mul_ps(vfeps,H);
1300 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1301 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1302 fvdw6 = _mm256_mul_ps(c6_00,FF);
1304 /* CUBIC SPLINE TABLE REPULSION */
1305 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1306 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1307 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1308 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1309 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1310 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1311 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1312 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1313 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1314 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1315 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1316 Heps = _mm256_mul_ps(vfeps,H);
1317 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1318 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1319 fvdw12 = _mm256_mul_ps(c12_00,FF);
1320 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1322 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1324 fscal = _mm256_add_ps(felec,fvdw);
1326 fscal = _mm256_and_ps(fscal,cutoff_mask);
1328 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1330 /* Calculate temporary vectorial force */
1331 tx = _mm256_mul_ps(fscal,dx00);
1332 ty = _mm256_mul_ps(fscal,dy00);
1333 tz = _mm256_mul_ps(fscal,dz00);
1335 /* Update vectorial force */
1336 fix0 = _mm256_add_ps(fix0,tx);
1337 fiy0 = _mm256_add_ps(fiy0,ty);
1338 fiz0 = _mm256_add_ps(fiz0,tz);
1340 fjx0 = _mm256_add_ps(fjx0,tx);
1341 fjy0 = _mm256_add_ps(fjy0,ty);
1342 fjz0 = _mm256_add_ps(fjz0,tz);
1346 /**************************
1347 * CALCULATE INTERACTIONS *
1348 **************************/
1350 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1353 /* Compute parameters for interactions between i and j atoms */
1354 qq10 = _mm256_mul_ps(iq1,jq0);
1356 /* REACTION-FIELD ELECTROSTATICS */
1357 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1359 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1363 fscal = _mm256_and_ps(fscal,cutoff_mask);
1365 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1367 /* Calculate temporary vectorial force */
1368 tx = _mm256_mul_ps(fscal,dx10);
1369 ty = _mm256_mul_ps(fscal,dy10);
1370 tz = _mm256_mul_ps(fscal,dz10);
1372 /* Update vectorial force */
1373 fix1 = _mm256_add_ps(fix1,tx);
1374 fiy1 = _mm256_add_ps(fiy1,ty);
1375 fiz1 = _mm256_add_ps(fiz1,tz);
1377 fjx0 = _mm256_add_ps(fjx0,tx);
1378 fjy0 = _mm256_add_ps(fjy0,ty);
1379 fjz0 = _mm256_add_ps(fjz0,tz);
1383 /**************************
1384 * CALCULATE INTERACTIONS *
1385 **************************/
1387 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1390 /* Compute parameters for interactions between i and j atoms */
1391 qq20 = _mm256_mul_ps(iq2,jq0);
1393 /* REACTION-FIELD ELECTROSTATICS */
1394 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1396 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1400 fscal = _mm256_and_ps(fscal,cutoff_mask);
1402 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1404 /* Calculate temporary vectorial force */
1405 tx = _mm256_mul_ps(fscal,dx20);
1406 ty = _mm256_mul_ps(fscal,dy20);
1407 tz = _mm256_mul_ps(fscal,dz20);
1409 /* Update vectorial force */
1410 fix2 = _mm256_add_ps(fix2,tx);
1411 fiy2 = _mm256_add_ps(fiy2,ty);
1412 fiz2 = _mm256_add_ps(fiz2,tz);
1414 fjx0 = _mm256_add_ps(fjx0,tx);
1415 fjy0 = _mm256_add_ps(fjy0,ty);
1416 fjz0 = _mm256_add_ps(fjz0,tz);
1420 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1421 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1422 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1423 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1424 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1425 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1426 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1427 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1429 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1431 /* Inner loop uses 121 flops */
1434 /* End of innermost loop */
1436 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1437 f+i_coord_offset,fshift+i_shift_offset);
1439 /* Increment number of inner iterations */
1440 inneriter += j_index_end - j_index_start;
1442 /* Outer loop uses 18 flops */
1445 /* Increment number of outer iterations */
1448 /* Update outer/inner flops */
1450 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*121);