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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_ElecCoul_VdwCSTab_GeomW4P1_VF_avx_256_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_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 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
107 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
109 __m128i vfitab_lo,vfitab_hi;
110 __m128i ifour = _mm_set1_epi32(4);
111 __m256 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
113 __m256 dummy_mask,cutoff_mask;
114 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
115 __m256 one = _mm256_set1_ps(1.0);
116 __m256 two = _mm256_set1_ps(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm256_set1_ps(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 vftab = kernel_data->table_vdw->data;
135 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[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 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
142 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
144 /* Avoid stupid compiler warnings */
145 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
158 for(iidx=0;iidx<4*DIM;iidx++)
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
179 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
181 fix0 = _mm256_setzero_ps();
182 fiy0 = _mm256_setzero_ps();
183 fiz0 = _mm256_setzero_ps();
184 fix1 = _mm256_setzero_ps();
185 fiy1 = _mm256_setzero_ps();
186 fiz1 = _mm256_setzero_ps();
187 fix2 = _mm256_setzero_ps();
188 fiy2 = _mm256_setzero_ps();
189 fiz2 = _mm256_setzero_ps();
190 fix3 = _mm256_setzero_ps();
191 fiy3 = _mm256_setzero_ps();
192 fiz3 = _mm256_setzero_ps();
194 /* Reset potential sums */
195 velecsum = _mm256_setzero_ps();
196 vvdwsum = _mm256_setzero_ps();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
202 /* Get j neighbor index, and coordinate index */
211 j_coord_offsetA = DIM*jnrA;
212 j_coord_offsetB = DIM*jnrB;
213 j_coord_offsetC = DIM*jnrC;
214 j_coord_offsetD = DIM*jnrD;
215 j_coord_offsetE = DIM*jnrE;
216 j_coord_offsetF = DIM*jnrF;
217 j_coord_offsetG = DIM*jnrG;
218 j_coord_offsetH = DIM*jnrH;
220 /* load j atom coordinates */
221 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
222 x+j_coord_offsetC,x+j_coord_offsetD,
223 x+j_coord_offsetE,x+j_coord_offsetF,
224 x+j_coord_offsetG,x+j_coord_offsetH,
227 /* Calculate displacement vector */
228 dx00 = _mm256_sub_ps(ix0,jx0);
229 dy00 = _mm256_sub_ps(iy0,jy0);
230 dz00 = _mm256_sub_ps(iz0,jz0);
231 dx10 = _mm256_sub_ps(ix1,jx0);
232 dy10 = _mm256_sub_ps(iy1,jy0);
233 dz10 = _mm256_sub_ps(iz1,jz0);
234 dx20 = _mm256_sub_ps(ix2,jx0);
235 dy20 = _mm256_sub_ps(iy2,jy0);
236 dz20 = _mm256_sub_ps(iz2,jz0);
237 dx30 = _mm256_sub_ps(ix3,jx0);
238 dy30 = _mm256_sub_ps(iy3,jy0);
239 dz30 = _mm256_sub_ps(iz3,jz0);
241 /* Calculate squared distance and things based on it */
242 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
243 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
244 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
245 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
247 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
248 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
249 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
250 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
252 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
253 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
254 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
256 /* Load parameters for j particles */
257 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
258 charge+jnrC+0,charge+jnrD+0,
259 charge+jnrE+0,charge+jnrF+0,
260 charge+jnrG+0,charge+jnrH+0);
261 vdwjidx0A = 2*vdwtype[jnrA+0];
262 vdwjidx0B = 2*vdwtype[jnrB+0];
263 vdwjidx0C = 2*vdwtype[jnrC+0];
264 vdwjidx0D = 2*vdwtype[jnrD+0];
265 vdwjidx0E = 2*vdwtype[jnrE+0];
266 vdwjidx0F = 2*vdwtype[jnrF+0];
267 vdwjidx0G = 2*vdwtype[jnrG+0];
268 vdwjidx0H = 2*vdwtype[jnrH+0];
270 fjx0 = _mm256_setzero_ps();
271 fjy0 = _mm256_setzero_ps();
272 fjz0 = _mm256_setzero_ps();
274 /**************************
275 * CALCULATE INTERACTIONS *
276 **************************/
278 r00 = _mm256_mul_ps(rsq00,rinv00);
280 /* Compute parameters for interactions between i and j atoms */
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 /* CUBIC SPLINE TABLE DISPERSION */
302 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
303 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
304 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
305 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
306 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
307 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
308 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
309 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
310 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
311 Heps = _mm256_mul_ps(vfeps,H);
312 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
313 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
314 vvdw6 = _mm256_mul_ps(c6_00,VV);
315 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
316 fvdw6 = _mm256_mul_ps(c6_00,FF);
318 /* CUBIC SPLINE TABLE REPULSION */
319 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
320 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
321 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
322 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
323 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
324 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
325 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
326 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
327 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
328 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
329 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
330 Heps = _mm256_mul_ps(vfeps,H);
331 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
332 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
333 vvdw12 = _mm256_mul_ps(c12_00,VV);
334 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
335 fvdw12 = _mm256_mul_ps(c12_00,FF);
336 vvdw = _mm256_add_ps(vvdw12,vvdw6);
337 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
344 /* Calculate temporary vectorial force */
345 tx = _mm256_mul_ps(fscal,dx00);
346 ty = _mm256_mul_ps(fscal,dy00);
347 tz = _mm256_mul_ps(fscal,dz00);
349 /* Update vectorial force */
350 fix0 = _mm256_add_ps(fix0,tx);
351 fiy0 = _mm256_add_ps(fiy0,ty);
352 fiz0 = _mm256_add_ps(fiz0,tz);
354 fjx0 = _mm256_add_ps(fjx0,tx);
355 fjy0 = _mm256_add_ps(fjy0,ty);
356 fjz0 = _mm256_add_ps(fjz0,tz);
358 /**************************
359 * CALCULATE INTERACTIONS *
360 **************************/
362 /* Compute parameters for interactions between i and j atoms */
363 qq10 = _mm256_mul_ps(iq1,jq0);
365 /* COULOMB ELECTROSTATICS */
366 velec = _mm256_mul_ps(qq10,rinv10);
367 felec = _mm256_mul_ps(velec,rinvsq10);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velecsum = _mm256_add_ps(velecsum,velec);
374 /* Calculate temporary vectorial force */
375 tx = _mm256_mul_ps(fscal,dx10);
376 ty = _mm256_mul_ps(fscal,dy10);
377 tz = _mm256_mul_ps(fscal,dz10);
379 /* Update vectorial force */
380 fix1 = _mm256_add_ps(fix1,tx);
381 fiy1 = _mm256_add_ps(fiy1,ty);
382 fiz1 = _mm256_add_ps(fiz1,tz);
384 fjx0 = _mm256_add_ps(fjx0,tx);
385 fjy0 = _mm256_add_ps(fjy0,ty);
386 fjz0 = _mm256_add_ps(fjz0,tz);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 /* Compute parameters for interactions between i and j atoms */
393 qq20 = _mm256_mul_ps(iq2,jq0);
395 /* COULOMB ELECTROSTATICS */
396 velec = _mm256_mul_ps(qq20,rinv20);
397 felec = _mm256_mul_ps(velec,rinvsq20);
399 /* Update potential sum for this i atom from the interaction with this j atom. */
400 velecsum = _mm256_add_ps(velecsum,velec);
404 /* Calculate temporary vectorial force */
405 tx = _mm256_mul_ps(fscal,dx20);
406 ty = _mm256_mul_ps(fscal,dy20);
407 tz = _mm256_mul_ps(fscal,dz20);
409 /* Update vectorial force */
410 fix2 = _mm256_add_ps(fix2,tx);
411 fiy2 = _mm256_add_ps(fiy2,ty);
412 fiz2 = _mm256_add_ps(fiz2,tz);
414 fjx0 = _mm256_add_ps(fjx0,tx);
415 fjy0 = _mm256_add_ps(fjy0,ty);
416 fjz0 = _mm256_add_ps(fjz0,tz);
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 /* Compute parameters for interactions between i and j atoms */
423 qq30 = _mm256_mul_ps(iq3,jq0);
425 /* COULOMB ELECTROSTATICS */
426 velec = _mm256_mul_ps(qq30,rinv30);
427 felec = _mm256_mul_ps(velec,rinvsq30);
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velecsum = _mm256_add_ps(velecsum,velec);
434 /* Calculate temporary vectorial force */
435 tx = _mm256_mul_ps(fscal,dx30);
436 ty = _mm256_mul_ps(fscal,dy30);
437 tz = _mm256_mul_ps(fscal,dz30);
439 /* Update vectorial force */
440 fix3 = _mm256_add_ps(fix3,tx);
441 fiy3 = _mm256_add_ps(fiy3,ty);
442 fiz3 = _mm256_add_ps(fiz3,tz);
444 fjx0 = _mm256_add_ps(fjx0,tx);
445 fjy0 = _mm256_add_ps(fjy0,ty);
446 fjz0 = _mm256_add_ps(fjz0,tz);
448 fjptrA = f+j_coord_offsetA;
449 fjptrB = f+j_coord_offsetB;
450 fjptrC = f+j_coord_offsetC;
451 fjptrD = f+j_coord_offsetD;
452 fjptrE = f+j_coord_offsetE;
453 fjptrF = f+j_coord_offsetF;
454 fjptrG = f+j_coord_offsetG;
455 fjptrH = f+j_coord_offsetH;
457 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
459 /* Inner loop uses 140 flops */
465 /* Get j neighbor index, and coordinate index */
466 jnrlistA = jjnr[jidx];
467 jnrlistB = jjnr[jidx+1];
468 jnrlistC = jjnr[jidx+2];
469 jnrlistD = jjnr[jidx+3];
470 jnrlistE = jjnr[jidx+4];
471 jnrlistF = jjnr[jidx+5];
472 jnrlistG = jjnr[jidx+6];
473 jnrlistH = jjnr[jidx+7];
474 /* Sign of each element will be negative for non-real atoms.
475 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
476 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
478 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
479 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
481 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
482 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
483 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
484 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
485 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
486 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
487 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
488 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
489 j_coord_offsetA = DIM*jnrA;
490 j_coord_offsetB = DIM*jnrB;
491 j_coord_offsetC = DIM*jnrC;
492 j_coord_offsetD = DIM*jnrD;
493 j_coord_offsetE = DIM*jnrE;
494 j_coord_offsetF = DIM*jnrF;
495 j_coord_offsetG = DIM*jnrG;
496 j_coord_offsetH = DIM*jnrH;
498 /* load j atom coordinates */
499 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
500 x+j_coord_offsetC,x+j_coord_offsetD,
501 x+j_coord_offsetE,x+j_coord_offsetF,
502 x+j_coord_offsetG,x+j_coord_offsetH,
505 /* Calculate displacement vector */
506 dx00 = _mm256_sub_ps(ix0,jx0);
507 dy00 = _mm256_sub_ps(iy0,jy0);
508 dz00 = _mm256_sub_ps(iz0,jz0);
509 dx10 = _mm256_sub_ps(ix1,jx0);
510 dy10 = _mm256_sub_ps(iy1,jy0);
511 dz10 = _mm256_sub_ps(iz1,jz0);
512 dx20 = _mm256_sub_ps(ix2,jx0);
513 dy20 = _mm256_sub_ps(iy2,jy0);
514 dz20 = _mm256_sub_ps(iz2,jz0);
515 dx30 = _mm256_sub_ps(ix3,jx0);
516 dy30 = _mm256_sub_ps(iy3,jy0);
517 dz30 = _mm256_sub_ps(iz3,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);
523 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
525 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
526 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
527 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
528 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
530 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
531 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
532 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
534 /* Load parameters for j particles */
535 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
536 charge+jnrC+0,charge+jnrD+0,
537 charge+jnrE+0,charge+jnrF+0,
538 charge+jnrG+0,charge+jnrH+0);
539 vdwjidx0A = 2*vdwtype[jnrA+0];
540 vdwjidx0B = 2*vdwtype[jnrB+0];
541 vdwjidx0C = 2*vdwtype[jnrC+0];
542 vdwjidx0D = 2*vdwtype[jnrD+0];
543 vdwjidx0E = 2*vdwtype[jnrE+0];
544 vdwjidx0F = 2*vdwtype[jnrF+0];
545 vdwjidx0G = 2*vdwtype[jnrG+0];
546 vdwjidx0H = 2*vdwtype[jnrH+0];
548 fjx0 = _mm256_setzero_ps();
549 fjy0 = _mm256_setzero_ps();
550 fjz0 = _mm256_setzero_ps();
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 r00 = _mm256_mul_ps(rsq00,rinv00);
557 r00 = _mm256_andnot_ps(dummy_mask,r00);
559 /* Compute parameters for interactions between i and j atoms */
560 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
561 vdwioffsetptr0+vdwjidx0B,
562 vdwioffsetptr0+vdwjidx0C,
563 vdwioffsetptr0+vdwjidx0D,
564 vdwioffsetptr0+vdwjidx0E,
565 vdwioffsetptr0+vdwjidx0F,
566 vdwioffsetptr0+vdwjidx0G,
567 vdwioffsetptr0+vdwjidx0H,
570 /* Calculate table index by multiplying r with table scale and truncate to integer */
571 rt = _mm256_mul_ps(r00,vftabscale);
572 vfitab = _mm256_cvttps_epi32(rt);
573 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
574 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
575 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
576 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
577 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
578 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
580 /* CUBIC SPLINE TABLE DISPERSION */
581 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
582 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
583 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
584 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
585 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
586 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
587 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
588 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
589 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
590 Heps = _mm256_mul_ps(vfeps,H);
591 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
592 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
593 vvdw6 = _mm256_mul_ps(c6_00,VV);
594 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
595 fvdw6 = _mm256_mul_ps(c6_00,FF);
597 /* CUBIC SPLINE TABLE REPULSION */
598 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
599 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
600 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
601 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
602 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
603 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
604 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
605 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
606 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
607 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
608 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
609 Heps = _mm256_mul_ps(vfeps,H);
610 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
611 VV = _mm256_add_ps(Y,_mm256_mul_ps(vfeps,Fp));
612 vvdw12 = _mm256_mul_ps(c12_00,VV);
613 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
614 fvdw12 = _mm256_mul_ps(c12_00,FF);
615 vvdw = _mm256_add_ps(vvdw12,vvdw6);
616 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
618 /* Update potential sum for this i atom from the interaction with this j atom. */
619 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
620 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
624 fscal = _mm256_andnot_ps(dummy_mask,fscal);
626 /* Calculate temporary vectorial force */
627 tx = _mm256_mul_ps(fscal,dx00);
628 ty = _mm256_mul_ps(fscal,dy00);
629 tz = _mm256_mul_ps(fscal,dz00);
631 /* Update vectorial force */
632 fix0 = _mm256_add_ps(fix0,tx);
633 fiy0 = _mm256_add_ps(fiy0,ty);
634 fiz0 = _mm256_add_ps(fiz0,tz);
636 fjx0 = _mm256_add_ps(fjx0,tx);
637 fjy0 = _mm256_add_ps(fjy0,ty);
638 fjz0 = _mm256_add_ps(fjz0,tz);
640 /**************************
641 * CALCULATE INTERACTIONS *
642 **************************/
644 /* Compute parameters for interactions between i and j atoms */
645 qq10 = _mm256_mul_ps(iq1,jq0);
647 /* COULOMB ELECTROSTATICS */
648 velec = _mm256_mul_ps(qq10,rinv10);
649 felec = _mm256_mul_ps(velec,rinvsq10);
651 /* Update potential sum for this i atom from the interaction with this j atom. */
652 velec = _mm256_andnot_ps(dummy_mask,velec);
653 velecsum = _mm256_add_ps(velecsum,velec);
657 fscal = _mm256_andnot_ps(dummy_mask,fscal);
659 /* Calculate temporary vectorial force */
660 tx = _mm256_mul_ps(fscal,dx10);
661 ty = _mm256_mul_ps(fscal,dy10);
662 tz = _mm256_mul_ps(fscal,dz10);
664 /* Update vectorial force */
665 fix1 = _mm256_add_ps(fix1,tx);
666 fiy1 = _mm256_add_ps(fiy1,ty);
667 fiz1 = _mm256_add_ps(fiz1,tz);
669 fjx0 = _mm256_add_ps(fjx0,tx);
670 fjy0 = _mm256_add_ps(fjy0,ty);
671 fjz0 = _mm256_add_ps(fjz0,tz);
673 /**************************
674 * CALCULATE INTERACTIONS *
675 **************************/
677 /* Compute parameters for interactions between i and j atoms */
678 qq20 = _mm256_mul_ps(iq2,jq0);
680 /* COULOMB ELECTROSTATICS */
681 velec = _mm256_mul_ps(qq20,rinv20);
682 felec = _mm256_mul_ps(velec,rinvsq20);
684 /* Update potential sum for this i atom from the interaction with this j atom. */
685 velec = _mm256_andnot_ps(dummy_mask,velec);
686 velecsum = _mm256_add_ps(velecsum,velec);
690 fscal = _mm256_andnot_ps(dummy_mask,fscal);
692 /* Calculate temporary vectorial force */
693 tx = _mm256_mul_ps(fscal,dx20);
694 ty = _mm256_mul_ps(fscal,dy20);
695 tz = _mm256_mul_ps(fscal,dz20);
697 /* Update vectorial force */
698 fix2 = _mm256_add_ps(fix2,tx);
699 fiy2 = _mm256_add_ps(fiy2,ty);
700 fiz2 = _mm256_add_ps(fiz2,tz);
702 fjx0 = _mm256_add_ps(fjx0,tx);
703 fjy0 = _mm256_add_ps(fjy0,ty);
704 fjz0 = _mm256_add_ps(fjz0,tz);
706 /**************************
707 * CALCULATE INTERACTIONS *
708 **************************/
710 /* Compute parameters for interactions between i and j atoms */
711 qq30 = _mm256_mul_ps(iq3,jq0);
713 /* COULOMB ELECTROSTATICS */
714 velec = _mm256_mul_ps(qq30,rinv30);
715 felec = _mm256_mul_ps(velec,rinvsq30);
717 /* Update potential sum for this i atom from the interaction with this j atom. */
718 velec = _mm256_andnot_ps(dummy_mask,velec);
719 velecsum = _mm256_add_ps(velecsum,velec);
723 fscal = _mm256_andnot_ps(dummy_mask,fscal);
725 /* Calculate temporary vectorial force */
726 tx = _mm256_mul_ps(fscal,dx30);
727 ty = _mm256_mul_ps(fscal,dy30);
728 tz = _mm256_mul_ps(fscal,dz30);
730 /* Update vectorial force */
731 fix3 = _mm256_add_ps(fix3,tx);
732 fiy3 = _mm256_add_ps(fiy3,ty);
733 fiz3 = _mm256_add_ps(fiz3,tz);
735 fjx0 = _mm256_add_ps(fjx0,tx);
736 fjy0 = _mm256_add_ps(fjy0,ty);
737 fjz0 = _mm256_add_ps(fjz0,tz);
739 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
740 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
741 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
742 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
743 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
744 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
745 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
746 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
748 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
750 /* Inner loop uses 141 flops */
753 /* End of innermost loop */
755 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
756 f+i_coord_offset,fshift+i_shift_offset);
759 /* Update potential energies */
760 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
761 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
763 /* Increment number of inner iterations */
764 inneriter += j_index_end - j_index_start;
766 /* Outer loop uses 26 flops */
769 /* Increment number of outer iterations */
772 /* Update outer/inner flops */
774 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*141);
777 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_avx_256_single
778 * Electrostatics interaction: Coulomb
779 * VdW interaction: CubicSplineTable
780 * Geometry: Water4-Particle
781 * Calculate force/pot: Force
784 nb_kernel_ElecCoul_VdwCSTab_GeomW4P1_F_avx_256_single
785 (t_nblist * gmx_restrict nlist,
786 rvec * gmx_restrict xx,
787 rvec * gmx_restrict ff,
788 t_forcerec * gmx_restrict fr,
789 t_mdatoms * gmx_restrict mdatoms,
790 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
791 t_nrnb * gmx_restrict nrnb)
793 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
794 * just 0 for non-waters.
795 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
796 * jnr indices corresponding to data put in the four positions in the SIMD register.
798 int i_shift_offset,i_coord_offset,outeriter,inneriter;
799 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
800 int jnrA,jnrB,jnrC,jnrD;
801 int jnrE,jnrF,jnrG,jnrH;
802 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
803 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
804 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
805 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
806 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
808 real *shiftvec,*fshift,*x,*f;
809 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
811 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
812 real * vdwioffsetptr0;
813 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
814 real * vdwioffsetptr1;
815 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
816 real * vdwioffsetptr2;
817 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
818 real * vdwioffsetptr3;
819 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
820 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
821 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
822 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
823 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
824 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
825 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
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->epsfac);
855 charge = mdatoms->chargeA;
856 nvdwtype = fr->ntype;
858 vdwtype = mdatoms->typeA;
860 vftab = kernel_data->table_vdw->data;
861 vftabscale = _mm256_set1_ps(kernel_data->table_vdw->scale);
863 /* Setup water-specific parameters */
864 inr = nlist->iinr[0];
865 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
866 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
867 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
868 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
870 /* Avoid stupid compiler warnings */
871 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
884 for(iidx=0;iidx<4*DIM;iidx++)
889 /* Start outer loop over neighborlists */
890 for(iidx=0; iidx<nri; iidx++)
892 /* Load shift vector for this list */
893 i_shift_offset = DIM*shiftidx[iidx];
895 /* Load limits for loop over neighbors */
896 j_index_start = jindex[iidx];
897 j_index_end = jindex[iidx+1];
899 /* Get outer coordinate index */
901 i_coord_offset = DIM*inr;
903 /* Load i particle coords and add shift vector */
904 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
905 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
907 fix0 = _mm256_setzero_ps();
908 fiy0 = _mm256_setzero_ps();
909 fiz0 = _mm256_setzero_ps();
910 fix1 = _mm256_setzero_ps();
911 fiy1 = _mm256_setzero_ps();
912 fiz1 = _mm256_setzero_ps();
913 fix2 = _mm256_setzero_ps();
914 fiy2 = _mm256_setzero_ps();
915 fiz2 = _mm256_setzero_ps();
916 fix3 = _mm256_setzero_ps();
917 fiy3 = _mm256_setzero_ps();
918 fiz3 = _mm256_setzero_ps();
920 /* Start inner kernel loop */
921 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
924 /* Get j neighbor index, and coordinate index */
933 j_coord_offsetA = DIM*jnrA;
934 j_coord_offsetB = DIM*jnrB;
935 j_coord_offsetC = DIM*jnrC;
936 j_coord_offsetD = DIM*jnrD;
937 j_coord_offsetE = DIM*jnrE;
938 j_coord_offsetF = DIM*jnrF;
939 j_coord_offsetG = DIM*jnrG;
940 j_coord_offsetH = DIM*jnrH;
942 /* load j atom coordinates */
943 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
944 x+j_coord_offsetC,x+j_coord_offsetD,
945 x+j_coord_offsetE,x+j_coord_offsetF,
946 x+j_coord_offsetG,x+j_coord_offsetH,
949 /* Calculate displacement vector */
950 dx00 = _mm256_sub_ps(ix0,jx0);
951 dy00 = _mm256_sub_ps(iy0,jy0);
952 dz00 = _mm256_sub_ps(iz0,jz0);
953 dx10 = _mm256_sub_ps(ix1,jx0);
954 dy10 = _mm256_sub_ps(iy1,jy0);
955 dz10 = _mm256_sub_ps(iz1,jz0);
956 dx20 = _mm256_sub_ps(ix2,jx0);
957 dy20 = _mm256_sub_ps(iy2,jy0);
958 dz20 = _mm256_sub_ps(iz2,jz0);
959 dx30 = _mm256_sub_ps(ix3,jx0);
960 dy30 = _mm256_sub_ps(iy3,jy0);
961 dz30 = _mm256_sub_ps(iz3,jz0);
963 /* Calculate squared distance and things based on it */
964 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
965 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
966 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
967 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
969 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
970 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
971 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
972 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
974 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
975 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
976 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
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 r00 = _mm256_mul_ps(rsq00,rinv00);
1002 /* Compute parameters for interactions between i and j atoms */
1003 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1004 vdwioffsetptr0+vdwjidx0B,
1005 vdwioffsetptr0+vdwjidx0C,
1006 vdwioffsetptr0+vdwjidx0D,
1007 vdwioffsetptr0+vdwjidx0E,
1008 vdwioffsetptr0+vdwjidx0F,
1009 vdwioffsetptr0+vdwjidx0G,
1010 vdwioffsetptr0+vdwjidx0H,
1013 /* Calculate table index by multiplying r with table scale and truncate to integer */
1014 rt = _mm256_mul_ps(r00,vftabscale);
1015 vfitab = _mm256_cvttps_epi32(rt);
1016 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1017 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1018 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1019 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1020 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1021 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1023 /* CUBIC SPLINE TABLE DISPERSION */
1024 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1025 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1026 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1027 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1028 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1029 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1030 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1031 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1032 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1033 Heps = _mm256_mul_ps(vfeps,H);
1034 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1035 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1036 fvdw6 = _mm256_mul_ps(c6_00,FF);
1038 /* CUBIC SPLINE TABLE REPULSION */
1039 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1040 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1041 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1042 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1043 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1044 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1045 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1046 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1047 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1048 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1049 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1050 Heps = _mm256_mul_ps(vfeps,H);
1051 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1052 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1053 fvdw12 = _mm256_mul_ps(c12_00,FF);
1054 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1058 /* Calculate temporary vectorial force */
1059 tx = _mm256_mul_ps(fscal,dx00);
1060 ty = _mm256_mul_ps(fscal,dy00);
1061 tz = _mm256_mul_ps(fscal,dz00);
1063 /* Update vectorial force */
1064 fix0 = _mm256_add_ps(fix0,tx);
1065 fiy0 = _mm256_add_ps(fiy0,ty);
1066 fiz0 = _mm256_add_ps(fiz0,tz);
1068 fjx0 = _mm256_add_ps(fjx0,tx);
1069 fjy0 = _mm256_add_ps(fjy0,ty);
1070 fjz0 = _mm256_add_ps(fjz0,tz);
1072 /**************************
1073 * CALCULATE INTERACTIONS *
1074 **************************/
1076 /* Compute parameters for interactions between i and j atoms */
1077 qq10 = _mm256_mul_ps(iq1,jq0);
1079 /* COULOMB ELECTROSTATICS */
1080 velec = _mm256_mul_ps(qq10,rinv10);
1081 felec = _mm256_mul_ps(velec,rinvsq10);
1085 /* Calculate temporary vectorial force */
1086 tx = _mm256_mul_ps(fscal,dx10);
1087 ty = _mm256_mul_ps(fscal,dy10);
1088 tz = _mm256_mul_ps(fscal,dz10);
1090 /* Update vectorial force */
1091 fix1 = _mm256_add_ps(fix1,tx);
1092 fiy1 = _mm256_add_ps(fiy1,ty);
1093 fiz1 = _mm256_add_ps(fiz1,tz);
1095 fjx0 = _mm256_add_ps(fjx0,tx);
1096 fjy0 = _mm256_add_ps(fjy0,ty);
1097 fjz0 = _mm256_add_ps(fjz0,tz);
1099 /**************************
1100 * CALCULATE INTERACTIONS *
1101 **************************/
1103 /* Compute parameters for interactions between i and j atoms */
1104 qq20 = _mm256_mul_ps(iq2,jq0);
1106 /* COULOMB ELECTROSTATICS */
1107 velec = _mm256_mul_ps(qq20,rinv20);
1108 felec = _mm256_mul_ps(velec,rinvsq20);
1112 /* Calculate temporary vectorial force */
1113 tx = _mm256_mul_ps(fscal,dx20);
1114 ty = _mm256_mul_ps(fscal,dy20);
1115 tz = _mm256_mul_ps(fscal,dz20);
1117 /* Update vectorial force */
1118 fix2 = _mm256_add_ps(fix2,tx);
1119 fiy2 = _mm256_add_ps(fiy2,ty);
1120 fiz2 = _mm256_add_ps(fiz2,tz);
1122 fjx0 = _mm256_add_ps(fjx0,tx);
1123 fjy0 = _mm256_add_ps(fjy0,ty);
1124 fjz0 = _mm256_add_ps(fjz0,tz);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 /* Compute parameters for interactions between i and j atoms */
1131 qq30 = _mm256_mul_ps(iq3,jq0);
1133 /* COULOMB ELECTROSTATICS */
1134 velec = _mm256_mul_ps(qq30,rinv30);
1135 felec = _mm256_mul_ps(velec,rinvsq30);
1139 /* Calculate temporary vectorial force */
1140 tx = _mm256_mul_ps(fscal,dx30);
1141 ty = _mm256_mul_ps(fscal,dy30);
1142 tz = _mm256_mul_ps(fscal,dz30);
1144 /* Update vectorial force */
1145 fix3 = _mm256_add_ps(fix3,tx);
1146 fiy3 = _mm256_add_ps(fiy3,ty);
1147 fiz3 = _mm256_add_ps(fiz3,tz);
1149 fjx0 = _mm256_add_ps(fjx0,tx);
1150 fjy0 = _mm256_add_ps(fjy0,ty);
1151 fjz0 = _mm256_add_ps(fjz0,tz);
1153 fjptrA = f+j_coord_offsetA;
1154 fjptrB = f+j_coord_offsetB;
1155 fjptrC = f+j_coord_offsetC;
1156 fjptrD = f+j_coord_offsetD;
1157 fjptrE = f+j_coord_offsetE;
1158 fjptrF = f+j_coord_offsetF;
1159 fjptrG = f+j_coord_offsetG;
1160 fjptrH = f+j_coord_offsetH;
1162 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1164 /* Inner loop uses 129 flops */
1167 if(jidx<j_index_end)
1170 /* Get j neighbor index, and coordinate index */
1171 jnrlistA = jjnr[jidx];
1172 jnrlistB = jjnr[jidx+1];
1173 jnrlistC = jjnr[jidx+2];
1174 jnrlistD = jjnr[jidx+3];
1175 jnrlistE = jjnr[jidx+4];
1176 jnrlistF = jjnr[jidx+5];
1177 jnrlistG = jjnr[jidx+6];
1178 jnrlistH = jjnr[jidx+7];
1179 /* Sign of each element will be negative for non-real atoms.
1180 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1181 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1183 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1184 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1186 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1187 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1188 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1189 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1190 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1191 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1192 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1193 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1194 j_coord_offsetA = DIM*jnrA;
1195 j_coord_offsetB = DIM*jnrB;
1196 j_coord_offsetC = DIM*jnrC;
1197 j_coord_offsetD = DIM*jnrD;
1198 j_coord_offsetE = DIM*jnrE;
1199 j_coord_offsetF = DIM*jnrF;
1200 j_coord_offsetG = DIM*jnrG;
1201 j_coord_offsetH = DIM*jnrH;
1203 /* load j atom coordinates */
1204 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1205 x+j_coord_offsetC,x+j_coord_offsetD,
1206 x+j_coord_offsetE,x+j_coord_offsetF,
1207 x+j_coord_offsetG,x+j_coord_offsetH,
1210 /* Calculate displacement vector */
1211 dx00 = _mm256_sub_ps(ix0,jx0);
1212 dy00 = _mm256_sub_ps(iy0,jy0);
1213 dz00 = _mm256_sub_ps(iz0,jz0);
1214 dx10 = _mm256_sub_ps(ix1,jx0);
1215 dy10 = _mm256_sub_ps(iy1,jy0);
1216 dz10 = _mm256_sub_ps(iz1,jz0);
1217 dx20 = _mm256_sub_ps(ix2,jx0);
1218 dy20 = _mm256_sub_ps(iy2,jy0);
1219 dz20 = _mm256_sub_ps(iz2,jz0);
1220 dx30 = _mm256_sub_ps(ix3,jx0);
1221 dy30 = _mm256_sub_ps(iy3,jy0);
1222 dz30 = _mm256_sub_ps(iz3,jz0);
1224 /* Calculate squared distance and things based on it */
1225 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1226 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1227 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1228 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1230 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1231 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1232 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1233 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1235 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1236 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1237 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1239 /* Load parameters for j particles */
1240 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1241 charge+jnrC+0,charge+jnrD+0,
1242 charge+jnrE+0,charge+jnrF+0,
1243 charge+jnrG+0,charge+jnrH+0);
1244 vdwjidx0A = 2*vdwtype[jnrA+0];
1245 vdwjidx0B = 2*vdwtype[jnrB+0];
1246 vdwjidx0C = 2*vdwtype[jnrC+0];
1247 vdwjidx0D = 2*vdwtype[jnrD+0];
1248 vdwjidx0E = 2*vdwtype[jnrE+0];
1249 vdwjidx0F = 2*vdwtype[jnrF+0];
1250 vdwjidx0G = 2*vdwtype[jnrG+0];
1251 vdwjidx0H = 2*vdwtype[jnrH+0];
1253 fjx0 = _mm256_setzero_ps();
1254 fjy0 = _mm256_setzero_ps();
1255 fjz0 = _mm256_setzero_ps();
1257 /**************************
1258 * CALCULATE INTERACTIONS *
1259 **************************/
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 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1266 vdwioffsetptr0+vdwjidx0B,
1267 vdwioffsetptr0+vdwjidx0C,
1268 vdwioffsetptr0+vdwjidx0D,
1269 vdwioffsetptr0+vdwjidx0E,
1270 vdwioffsetptr0+vdwjidx0F,
1271 vdwioffsetptr0+vdwjidx0G,
1272 vdwioffsetptr0+vdwjidx0H,
1275 /* Calculate table index by multiplying r with table scale and truncate to integer */
1276 rt = _mm256_mul_ps(r00,vftabscale);
1277 vfitab = _mm256_cvttps_epi32(rt);
1278 vfeps = _mm256_sub_ps(rt,_mm256_round_ps(rt, _MM_FROUND_FLOOR));
1279 /* AVX1 does not support 256-bit integer operations, so now we go to 128-bit mode... */
1280 vfitab_lo = _mm256_extractf128_si256(vfitab,0x0);
1281 vfitab_hi = _mm256_extractf128_si256(vfitab,0x1);
1282 vfitab_lo = _mm_slli_epi32(vfitab_lo,3);
1283 vfitab_hi = _mm_slli_epi32(vfitab_hi,3);
1285 /* CUBIC SPLINE TABLE DISPERSION */
1286 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1287 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1288 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1289 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1290 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1291 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1292 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1293 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1294 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1295 Heps = _mm256_mul_ps(vfeps,H);
1296 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1297 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1298 fvdw6 = _mm256_mul_ps(c6_00,FF);
1300 /* CUBIC SPLINE TABLE REPULSION */
1301 vfitab_lo = _mm_add_epi32(vfitab_lo,ifour);
1302 vfitab_hi = _mm_add_epi32(vfitab_hi,ifour);
1303 Y = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,0)),
1304 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,0)));
1305 F = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,1)),
1306 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,1)));
1307 G = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,2)),
1308 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,2)));
1309 H = gmx_mm256_set_m128(_mm_load_ps(vftab + _mm_extract_epi32(vfitab_hi,3)),
1310 _mm_load_ps(vftab + _mm_extract_epi32(vfitab_lo,3)));
1311 GMX_MM256_HALFTRANSPOSE4_PS(Y,F,G,H);
1312 Heps = _mm256_mul_ps(vfeps,H);
1313 Fp = _mm256_add_ps(F,_mm256_mul_ps(vfeps,_mm256_add_ps(G,Heps)));
1314 FF = _mm256_add_ps(Fp,_mm256_mul_ps(vfeps,_mm256_add_ps(G,_mm256_add_ps(Heps,Heps))));
1315 fvdw12 = _mm256_mul_ps(c12_00,FF);
1316 fvdw = _mm256_xor_ps(signbit,_mm256_mul_ps(_mm256_add_ps(fvdw6,fvdw12),_mm256_mul_ps(vftabscale,rinv00)));
1320 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1322 /* Calculate temporary vectorial force */
1323 tx = _mm256_mul_ps(fscal,dx00);
1324 ty = _mm256_mul_ps(fscal,dy00);
1325 tz = _mm256_mul_ps(fscal,dz00);
1327 /* Update vectorial force */
1328 fix0 = _mm256_add_ps(fix0,tx);
1329 fiy0 = _mm256_add_ps(fiy0,ty);
1330 fiz0 = _mm256_add_ps(fiz0,tz);
1332 fjx0 = _mm256_add_ps(fjx0,tx);
1333 fjy0 = _mm256_add_ps(fjy0,ty);
1334 fjz0 = _mm256_add_ps(fjz0,tz);
1336 /**************************
1337 * CALCULATE INTERACTIONS *
1338 **************************/
1340 /* Compute parameters for interactions between i and j atoms */
1341 qq10 = _mm256_mul_ps(iq1,jq0);
1343 /* COULOMB ELECTROSTATICS */
1344 velec = _mm256_mul_ps(qq10,rinv10);
1345 felec = _mm256_mul_ps(velec,rinvsq10);
1349 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1351 /* Calculate temporary vectorial force */
1352 tx = _mm256_mul_ps(fscal,dx10);
1353 ty = _mm256_mul_ps(fscal,dy10);
1354 tz = _mm256_mul_ps(fscal,dz10);
1356 /* Update vectorial force */
1357 fix1 = _mm256_add_ps(fix1,tx);
1358 fiy1 = _mm256_add_ps(fiy1,ty);
1359 fiz1 = _mm256_add_ps(fiz1,tz);
1361 fjx0 = _mm256_add_ps(fjx0,tx);
1362 fjy0 = _mm256_add_ps(fjy0,ty);
1363 fjz0 = _mm256_add_ps(fjz0,tz);
1365 /**************************
1366 * CALCULATE INTERACTIONS *
1367 **************************/
1369 /* Compute parameters for interactions between i and j atoms */
1370 qq20 = _mm256_mul_ps(iq2,jq0);
1372 /* COULOMB ELECTROSTATICS */
1373 velec = _mm256_mul_ps(qq20,rinv20);
1374 felec = _mm256_mul_ps(velec,rinvsq20);
1378 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1380 /* Calculate temporary vectorial force */
1381 tx = _mm256_mul_ps(fscal,dx20);
1382 ty = _mm256_mul_ps(fscal,dy20);
1383 tz = _mm256_mul_ps(fscal,dz20);
1385 /* Update vectorial force */
1386 fix2 = _mm256_add_ps(fix2,tx);
1387 fiy2 = _mm256_add_ps(fiy2,ty);
1388 fiz2 = _mm256_add_ps(fiz2,tz);
1390 fjx0 = _mm256_add_ps(fjx0,tx);
1391 fjy0 = _mm256_add_ps(fjy0,ty);
1392 fjz0 = _mm256_add_ps(fjz0,tz);
1394 /**************************
1395 * CALCULATE INTERACTIONS *
1396 **************************/
1398 /* Compute parameters for interactions between i and j atoms */
1399 qq30 = _mm256_mul_ps(iq3,jq0);
1401 /* COULOMB ELECTROSTATICS */
1402 velec = _mm256_mul_ps(qq30,rinv30);
1403 felec = _mm256_mul_ps(velec,rinvsq30);
1407 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1409 /* Calculate temporary vectorial force */
1410 tx = _mm256_mul_ps(fscal,dx30);
1411 ty = _mm256_mul_ps(fscal,dy30);
1412 tz = _mm256_mul_ps(fscal,dz30);
1414 /* Update vectorial force */
1415 fix3 = _mm256_add_ps(fix3,tx);
1416 fiy3 = _mm256_add_ps(fiy3,ty);
1417 fiz3 = _mm256_add_ps(fiz3,tz);
1419 fjx0 = _mm256_add_ps(fjx0,tx);
1420 fjy0 = _mm256_add_ps(fjy0,ty);
1421 fjz0 = _mm256_add_ps(fjz0,tz);
1423 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1424 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1425 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1426 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1427 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1428 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1429 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1430 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1432 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1434 /* Inner loop uses 130 flops */
1437 /* End of innermost loop */
1439 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1440 f+i_coord_offset,fshift+i_shift_offset);
1442 /* Increment number of inner iterations */
1443 inneriter += j_index_end - j_index_start;
1445 /* Outer loop uses 24 flops */
1448 /* Increment number of outer iterations */
1451 /* Update outer/inner flops */
1453 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*130);