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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse4_1_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse4_1_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 refer to j loop unrolling done with SSE, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
97 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
100 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
104 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
106 __m128i ifour = _mm_set1_epi32(4);
107 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
110 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
112 __m128 dummy_mask,cutoff_mask;
113 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
114 __m128 one = _mm_set1_ps(1.0);
115 __m128 two = _mm_set1_ps(2.0);
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = _mm_set1_ps(fr->epsfac);
128 charge = mdatoms->chargeA;
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 vftab = kernel_data->table_vdw->data;
134 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
136 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
137 ewtab = fr->ic->tabq_coul_FDV0;
138 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
139 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
141 /* Setup water-specific parameters */
142 inr = nlist->iinr[0];
143 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
144 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
145 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
146 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
148 /* Avoid stupid compiler warnings */
149 jnrA = jnrB = jnrC = jnrD = 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_mm_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 = _mm_setzero_ps();
182 fiy0 = _mm_setzero_ps();
183 fiz0 = _mm_setzero_ps();
184 fix1 = _mm_setzero_ps();
185 fiy1 = _mm_setzero_ps();
186 fiz1 = _mm_setzero_ps();
187 fix2 = _mm_setzero_ps();
188 fiy2 = _mm_setzero_ps();
189 fiz2 = _mm_setzero_ps();
190 fix3 = _mm_setzero_ps();
191 fiy3 = _mm_setzero_ps();
192 fiz3 = _mm_setzero_ps();
194 /* Reset potential sums */
195 velecsum = _mm_setzero_ps();
196 vvdwsum = _mm_setzero_ps();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
202 /* Get j neighbor index, and coordinate index */
207 j_coord_offsetA = DIM*jnrA;
208 j_coord_offsetB = DIM*jnrB;
209 j_coord_offsetC = DIM*jnrC;
210 j_coord_offsetD = DIM*jnrD;
212 /* load j atom coordinates */
213 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
214 x+j_coord_offsetC,x+j_coord_offsetD,
217 /* Calculate displacement vector */
218 dx00 = _mm_sub_ps(ix0,jx0);
219 dy00 = _mm_sub_ps(iy0,jy0);
220 dz00 = _mm_sub_ps(iz0,jz0);
221 dx10 = _mm_sub_ps(ix1,jx0);
222 dy10 = _mm_sub_ps(iy1,jy0);
223 dz10 = _mm_sub_ps(iz1,jz0);
224 dx20 = _mm_sub_ps(ix2,jx0);
225 dy20 = _mm_sub_ps(iy2,jy0);
226 dz20 = _mm_sub_ps(iz2,jz0);
227 dx30 = _mm_sub_ps(ix3,jx0);
228 dy30 = _mm_sub_ps(iy3,jy0);
229 dz30 = _mm_sub_ps(iz3,jz0);
231 /* Calculate squared distance and things based on it */
232 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
233 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
234 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
235 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
237 rinv00 = gmx_mm_invsqrt_ps(rsq00);
238 rinv10 = gmx_mm_invsqrt_ps(rsq10);
239 rinv20 = gmx_mm_invsqrt_ps(rsq20);
240 rinv30 = gmx_mm_invsqrt_ps(rsq30);
242 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
243 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
244 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
246 /* Load parameters for j particles */
247 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
248 charge+jnrC+0,charge+jnrD+0);
249 vdwjidx0A = 2*vdwtype[jnrA+0];
250 vdwjidx0B = 2*vdwtype[jnrB+0];
251 vdwjidx0C = 2*vdwtype[jnrC+0];
252 vdwjidx0D = 2*vdwtype[jnrD+0];
254 fjx0 = _mm_setzero_ps();
255 fjy0 = _mm_setzero_ps();
256 fjz0 = _mm_setzero_ps();
258 /**************************
259 * CALCULATE INTERACTIONS *
260 **************************/
262 r00 = _mm_mul_ps(rsq00,rinv00);
264 /* Compute parameters for interactions between i and j atoms */
265 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
266 vdwparam+vdwioffset0+vdwjidx0B,
267 vdwparam+vdwioffset0+vdwjidx0C,
268 vdwparam+vdwioffset0+vdwjidx0D,
271 /* Calculate table index by multiplying r with table scale and truncate to integer */
272 rt = _mm_mul_ps(r00,vftabscale);
273 vfitab = _mm_cvttps_epi32(rt);
274 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
275 vfitab = _mm_slli_epi32(vfitab,3);
277 /* CUBIC SPLINE TABLE DISPERSION */
278 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
279 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
280 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
281 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
282 _MM_TRANSPOSE4_PS(Y,F,G,H);
283 Heps = _mm_mul_ps(vfeps,H);
284 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
285 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
286 vvdw6 = _mm_mul_ps(c6_00,VV);
287 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
288 fvdw6 = _mm_mul_ps(c6_00,FF);
290 /* CUBIC SPLINE TABLE REPULSION */
291 vfitab = _mm_add_epi32(vfitab,ifour);
292 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
293 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
294 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
295 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
296 _MM_TRANSPOSE4_PS(Y,F,G,H);
297 Heps = _mm_mul_ps(vfeps,H);
298 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
299 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
300 vvdw12 = _mm_mul_ps(c12_00,VV);
301 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
302 fvdw12 = _mm_mul_ps(c12_00,FF);
303 vvdw = _mm_add_ps(vvdw12,vvdw6);
304 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
311 /* Calculate temporary vectorial force */
312 tx = _mm_mul_ps(fscal,dx00);
313 ty = _mm_mul_ps(fscal,dy00);
314 tz = _mm_mul_ps(fscal,dz00);
316 /* Update vectorial force */
317 fix0 = _mm_add_ps(fix0,tx);
318 fiy0 = _mm_add_ps(fiy0,ty);
319 fiz0 = _mm_add_ps(fiz0,tz);
321 fjx0 = _mm_add_ps(fjx0,tx);
322 fjy0 = _mm_add_ps(fjy0,ty);
323 fjz0 = _mm_add_ps(fjz0,tz);
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 r10 = _mm_mul_ps(rsq10,rinv10);
331 /* Compute parameters for interactions between i and j atoms */
332 qq10 = _mm_mul_ps(iq1,jq0);
334 /* EWALD ELECTROSTATICS */
336 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
337 ewrt = _mm_mul_ps(r10,ewtabscale);
338 ewitab = _mm_cvttps_epi32(ewrt);
339 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
340 ewitab = _mm_slli_epi32(ewitab,2);
341 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
342 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
343 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
344 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
345 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
346 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
347 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
348 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
349 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velecsum = _mm_add_ps(velecsum,velec);
356 /* Calculate temporary vectorial force */
357 tx = _mm_mul_ps(fscal,dx10);
358 ty = _mm_mul_ps(fscal,dy10);
359 tz = _mm_mul_ps(fscal,dz10);
361 /* Update vectorial force */
362 fix1 = _mm_add_ps(fix1,tx);
363 fiy1 = _mm_add_ps(fiy1,ty);
364 fiz1 = _mm_add_ps(fiz1,tz);
366 fjx0 = _mm_add_ps(fjx0,tx);
367 fjy0 = _mm_add_ps(fjy0,ty);
368 fjz0 = _mm_add_ps(fjz0,tz);
370 /**************************
371 * CALCULATE INTERACTIONS *
372 **************************/
374 r20 = _mm_mul_ps(rsq20,rinv20);
376 /* Compute parameters for interactions between i and j atoms */
377 qq20 = _mm_mul_ps(iq2,jq0);
379 /* EWALD ELECTROSTATICS */
381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
382 ewrt = _mm_mul_ps(r20,ewtabscale);
383 ewitab = _mm_cvttps_epi32(ewrt);
384 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
385 ewitab = _mm_slli_epi32(ewitab,2);
386 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
387 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
388 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
389 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
390 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
391 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
392 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
393 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
394 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velecsum = _mm_add_ps(velecsum,velec);
401 /* Calculate temporary vectorial force */
402 tx = _mm_mul_ps(fscal,dx20);
403 ty = _mm_mul_ps(fscal,dy20);
404 tz = _mm_mul_ps(fscal,dz20);
406 /* Update vectorial force */
407 fix2 = _mm_add_ps(fix2,tx);
408 fiy2 = _mm_add_ps(fiy2,ty);
409 fiz2 = _mm_add_ps(fiz2,tz);
411 fjx0 = _mm_add_ps(fjx0,tx);
412 fjy0 = _mm_add_ps(fjy0,ty);
413 fjz0 = _mm_add_ps(fjz0,tz);
415 /**************************
416 * CALCULATE INTERACTIONS *
417 **************************/
419 r30 = _mm_mul_ps(rsq30,rinv30);
421 /* Compute parameters for interactions between i and j atoms */
422 qq30 = _mm_mul_ps(iq3,jq0);
424 /* EWALD ELECTROSTATICS */
426 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
427 ewrt = _mm_mul_ps(r30,ewtabscale);
428 ewitab = _mm_cvttps_epi32(ewrt);
429 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
430 ewitab = _mm_slli_epi32(ewitab,2);
431 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
432 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
433 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
434 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
435 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
436 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
437 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
438 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
439 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
441 /* Update potential sum for this i atom from the interaction with this j atom. */
442 velecsum = _mm_add_ps(velecsum,velec);
446 /* Calculate temporary vectorial force */
447 tx = _mm_mul_ps(fscal,dx30);
448 ty = _mm_mul_ps(fscal,dy30);
449 tz = _mm_mul_ps(fscal,dz30);
451 /* Update vectorial force */
452 fix3 = _mm_add_ps(fix3,tx);
453 fiy3 = _mm_add_ps(fiy3,ty);
454 fiz3 = _mm_add_ps(fiz3,tz);
456 fjx0 = _mm_add_ps(fjx0,tx);
457 fjy0 = _mm_add_ps(fjy0,ty);
458 fjz0 = _mm_add_ps(fjz0,tz);
460 fjptrA = f+j_coord_offsetA;
461 fjptrB = f+j_coord_offsetB;
462 fjptrC = f+j_coord_offsetC;
463 fjptrD = f+j_coord_offsetD;
465 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
467 /* Inner loop uses 179 flops */
473 /* Get j neighbor index, and coordinate index */
474 jnrlistA = jjnr[jidx];
475 jnrlistB = jjnr[jidx+1];
476 jnrlistC = jjnr[jidx+2];
477 jnrlistD = jjnr[jidx+3];
478 /* Sign of each element will be negative for non-real atoms.
479 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
480 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
482 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
483 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
484 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
485 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
486 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
487 j_coord_offsetA = DIM*jnrA;
488 j_coord_offsetB = DIM*jnrB;
489 j_coord_offsetC = DIM*jnrC;
490 j_coord_offsetD = DIM*jnrD;
492 /* load j atom coordinates */
493 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
494 x+j_coord_offsetC,x+j_coord_offsetD,
497 /* Calculate displacement vector */
498 dx00 = _mm_sub_ps(ix0,jx0);
499 dy00 = _mm_sub_ps(iy0,jy0);
500 dz00 = _mm_sub_ps(iz0,jz0);
501 dx10 = _mm_sub_ps(ix1,jx0);
502 dy10 = _mm_sub_ps(iy1,jy0);
503 dz10 = _mm_sub_ps(iz1,jz0);
504 dx20 = _mm_sub_ps(ix2,jx0);
505 dy20 = _mm_sub_ps(iy2,jy0);
506 dz20 = _mm_sub_ps(iz2,jz0);
507 dx30 = _mm_sub_ps(ix3,jx0);
508 dy30 = _mm_sub_ps(iy3,jy0);
509 dz30 = _mm_sub_ps(iz3,jz0);
511 /* Calculate squared distance and things based on it */
512 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
513 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
514 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
515 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
517 rinv00 = gmx_mm_invsqrt_ps(rsq00);
518 rinv10 = gmx_mm_invsqrt_ps(rsq10);
519 rinv20 = gmx_mm_invsqrt_ps(rsq20);
520 rinv30 = gmx_mm_invsqrt_ps(rsq30);
522 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
523 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
524 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
526 /* Load parameters for j particles */
527 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
528 charge+jnrC+0,charge+jnrD+0);
529 vdwjidx0A = 2*vdwtype[jnrA+0];
530 vdwjidx0B = 2*vdwtype[jnrB+0];
531 vdwjidx0C = 2*vdwtype[jnrC+0];
532 vdwjidx0D = 2*vdwtype[jnrD+0];
534 fjx0 = _mm_setzero_ps();
535 fjy0 = _mm_setzero_ps();
536 fjz0 = _mm_setzero_ps();
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 r00 = _mm_mul_ps(rsq00,rinv00);
543 r00 = _mm_andnot_ps(dummy_mask,r00);
545 /* Compute parameters for interactions between i and j atoms */
546 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
547 vdwparam+vdwioffset0+vdwjidx0B,
548 vdwparam+vdwioffset0+vdwjidx0C,
549 vdwparam+vdwioffset0+vdwjidx0D,
552 /* Calculate table index by multiplying r with table scale and truncate to integer */
553 rt = _mm_mul_ps(r00,vftabscale);
554 vfitab = _mm_cvttps_epi32(rt);
555 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
556 vfitab = _mm_slli_epi32(vfitab,3);
558 /* CUBIC SPLINE TABLE DISPERSION */
559 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
560 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
561 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
562 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
563 _MM_TRANSPOSE4_PS(Y,F,G,H);
564 Heps = _mm_mul_ps(vfeps,H);
565 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
566 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
567 vvdw6 = _mm_mul_ps(c6_00,VV);
568 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
569 fvdw6 = _mm_mul_ps(c6_00,FF);
571 /* CUBIC SPLINE TABLE REPULSION */
572 vfitab = _mm_add_epi32(vfitab,ifour);
573 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
574 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
575 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
576 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
577 _MM_TRANSPOSE4_PS(Y,F,G,H);
578 Heps = _mm_mul_ps(vfeps,H);
579 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
580 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
581 vvdw12 = _mm_mul_ps(c12_00,VV);
582 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
583 fvdw12 = _mm_mul_ps(c12_00,FF);
584 vvdw = _mm_add_ps(vvdw12,vvdw6);
585 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
587 /* Update potential sum for this i atom from the interaction with this j atom. */
588 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
589 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
593 fscal = _mm_andnot_ps(dummy_mask,fscal);
595 /* Calculate temporary vectorial force */
596 tx = _mm_mul_ps(fscal,dx00);
597 ty = _mm_mul_ps(fscal,dy00);
598 tz = _mm_mul_ps(fscal,dz00);
600 /* Update vectorial force */
601 fix0 = _mm_add_ps(fix0,tx);
602 fiy0 = _mm_add_ps(fiy0,ty);
603 fiz0 = _mm_add_ps(fiz0,tz);
605 fjx0 = _mm_add_ps(fjx0,tx);
606 fjy0 = _mm_add_ps(fjy0,ty);
607 fjz0 = _mm_add_ps(fjz0,tz);
609 /**************************
610 * CALCULATE INTERACTIONS *
611 **************************/
613 r10 = _mm_mul_ps(rsq10,rinv10);
614 r10 = _mm_andnot_ps(dummy_mask,r10);
616 /* Compute parameters for interactions between i and j atoms */
617 qq10 = _mm_mul_ps(iq1,jq0);
619 /* EWALD ELECTROSTATICS */
621 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
622 ewrt = _mm_mul_ps(r10,ewtabscale);
623 ewitab = _mm_cvttps_epi32(ewrt);
624 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
625 ewitab = _mm_slli_epi32(ewitab,2);
626 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
627 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
628 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
629 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
630 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
631 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
632 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
633 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
634 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
636 /* Update potential sum for this i atom from the interaction with this j atom. */
637 velec = _mm_andnot_ps(dummy_mask,velec);
638 velecsum = _mm_add_ps(velecsum,velec);
642 fscal = _mm_andnot_ps(dummy_mask,fscal);
644 /* Calculate temporary vectorial force */
645 tx = _mm_mul_ps(fscal,dx10);
646 ty = _mm_mul_ps(fscal,dy10);
647 tz = _mm_mul_ps(fscal,dz10);
649 /* Update vectorial force */
650 fix1 = _mm_add_ps(fix1,tx);
651 fiy1 = _mm_add_ps(fiy1,ty);
652 fiz1 = _mm_add_ps(fiz1,tz);
654 fjx0 = _mm_add_ps(fjx0,tx);
655 fjy0 = _mm_add_ps(fjy0,ty);
656 fjz0 = _mm_add_ps(fjz0,tz);
658 /**************************
659 * CALCULATE INTERACTIONS *
660 **************************/
662 r20 = _mm_mul_ps(rsq20,rinv20);
663 r20 = _mm_andnot_ps(dummy_mask,r20);
665 /* Compute parameters for interactions between i and j atoms */
666 qq20 = _mm_mul_ps(iq2,jq0);
668 /* EWALD ELECTROSTATICS */
670 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
671 ewrt = _mm_mul_ps(r20,ewtabscale);
672 ewitab = _mm_cvttps_epi32(ewrt);
673 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
674 ewitab = _mm_slli_epi32(ewitab,2);
675 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
676 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
677 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
678 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
679 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
680 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
681 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
682 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
683 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
685 /* Update potential sum for this i atom from the interaction with this j atom. */
686 velec = _mm_andnot_ps(dummy_mask,velec);
687 velecsum = _mm_add_ps(velecsum,velec);
691 fscal = _mm_andnot_ps(dummy_mask,fscal);
693 /* Calculate temporary vectorial force */
694 tx = _mm_mul_ps(fscal,dx20);
695 ty = _mm_mul_ps(fscal,dy20);
696 tz = _mm_mul_ps(fscal,dz20);
698 /* Update vectorial force */
699 fix2 = _mm_add_ps(fix2,tx);
700 fiy2 = _mm_add_ps(fiy2,ty);
701 fiz2 = _mm_add_ps(fiz2,tz);
703 fjx0 = _mm_add_ps(fjx0,tx);
704 fjy0 = _mm_add_ps(fjy0,ty);
705 fjz0 = _mm_add_ps(fjz0,tz);
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 r30 = _mm_mul_ps(rsq30,rinv30);
712 r30 = _mm_andnot_ps(dummy_mask,r30);
714 /* Compute parameters for interactions between i and j atoms */
715 qq30 = _mm_mul_ps(iq3,jq0);
717 /* EWALD ELECTROSTATICS */
719 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
720 ewrt = _mm_mul_ps(r30,ewtabscale);
721 ewitab = _mm_cvttps_epi32(ewrt);
722 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
723 ewitab = _mm_slli_epi32(ewitab,2);
724 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
725 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
726 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
727 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
728 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
729 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
730 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
731 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
732 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
734 /* Update potential sum for this i atom from the interaction with this j atom. */
735 velec = _mm_andnot_ps(dummy_mask,velec);
736 velecsum = _mm_add_ps(velecsum,velec);
740 fscal = _mm_andnot_ps(dummy_mask,fscal);
742 /* Calculate temporary vectorial force */
743 tx = _mm_mul_ps(fscal,dx30);
744 ty = _mm_mul_ps(fscal,dy30);
745 tz = _mm_mul_ps(fscal,dz30);
747 /* Update vectorial force */
748 fix3 = _mm_add_ps(fix3,tx);
749 fiy3 = _mm_add_ps(fiy3,ty);
750 fiz3 = _mm_add_ps(fiz3,tz);
752 fjx0 = _mm_add_ps(fjx0,tx);
753 fjy0 = _mm_add_ps(fjy0,ty);
754 fjz0 = _mm_add_ps(fjz0,tz);
756 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
757 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
758 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
759 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
761 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
763 /* Inner loop uses 183 flops */
766 /* End of innermost loop */
768 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
769 f+i_coord_offset,fshift+i_shift_offset);
772 /* Update potential energies */
773 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
774 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
776 /* Increment number of inner iterations */
777 inneriter += j_index_end - j_index_start;
779 /* Outer loop uses 26 flops */
782 /* Increment number of outer iterations */
785 /* Update outer/inner flops */
787 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*183);
790 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse4_1_single
791 * Electrostatics interaction: Ewald
792 * VdW interaction: CubicSplineTable
793 * Geometry: Water4-Particle
794 * Calculate force/pot: Force
797 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse4_1_single
798 (t_nblist * gmx_restrict nlist,
799 rvec * gmx_restrict xx,
800 rvec * gmx_restrict ff,
801 t_forcerec * gmx_restrict fr,
802 t_mdatoms * gmx_restrict mdatoms,
803 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
804 t_nrnb * gmx_restrict nrnb)
806 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
807 * just 0 for non-waters.
808 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
809 * jnr indices corresponding to data put in the four positions in the SIMD register.
811 int i_shift_offset,i_coord_offset,outeriter,inneriter;
812 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
813 int jnrA,jnrB,jnrC,jnrD;
814 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
815 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
816 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
818 real *shiftvec,*fshift,*x,*f;
819 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
821 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
823 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
825 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
827 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
829 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
830 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
831 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
832 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
833 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
834 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
835 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
836 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
839 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
842 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
843 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
845 __m128i ifour = _mm_set1_epi32(4);
846 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
849 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
851 __m128 dummy_mask,cutoff_mask;
852 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
853 __m128 one = _mm_set1_ps(1.0);
854 __m128 two = _mm_set1_ps(2.0);
860 jindex = nlist->jindex;
862 shiftidx = nlist->shift;
864 shiftvec = fr->shift_vec[0];
865 fshift = fr->fshift[0];
866 facel = _mm_set1_ps(fr->epsfac);
867 charge = mdatoms->chargeA;
868 nvdwtype = fr->ntype;
870 vdwtype = mdatoms->typeA;
872 vftab = kernel_data->table_vdw->data;
873 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
875 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
876 ewtab = fr->ic->tabq_coul_F;
877 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
878 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
880 /* Setup water-specific parameters */
881 inr = nlist->iinr[0];
882 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
883 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
884 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
885 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
887 /* Avoid stupid compiler warnings */
888 jnrA = jnrB = jnrC = jnrD = 0;
897 for(iidx=0;iidx<4*DIM;iidx++)
902 /* Start outer loop over neighborlists */
903 for(iidx=0; iidx<nri; iidx++)
905 /* Load shift vector for this list */
906 i_shift_offset = DIM*shiftidx[iidx];
908 /* Load limits for loop over neighbors */
909 j_index_start = jindex[iidx];
910 j_index_end = jindex[iidx+1];
912 /* Get outer coordinate index */
914 i_coord_offset = DIM*inr;
916 /* Load i particle coords and add shift vector */
917 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
918 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
920 fix0 = _mm_setzero_ps();
921 fiy0 = _mm_setzero_ps();
922 fiz0 = _mm_setzero_ps();
923 fix1 = _mm_setzero_ps();
924 fiy1 = _mm_setzero_ps();
925 fiz1 = _mm_setzero_ps();
926 fix2 = _mm_setzero_ps();
927 fiy2 = _mm_setzero_ps();
928 fiz2 = _mm_setzero_ps();
929 fix3 = _mm_setzero_ps();
930 fiy3 = _mm_setzero_ps();
931 fiz3 = _mm_setzero_ps();
933 /* Start inner kernel loop */
934 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
937 /* Get j neighbor index, and coordinate index */
942 j_coord_offsetA = DIM*jnrA;
943 j_coord_offsetB = DIM*jnrB;
944 j_coord_offsetC = DIM*jnrC;
945 j_coord_offsetD = DIM*jnrD;
947 /* load j atom coordinates */
948 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
949 x+j_coord_offsetC,x+j_coord_offsetD,
952 /* Calculate displacement vector */
953 dx00 = _mm_sub_ps(ix0,jx0);
954 dy00 = _mm_sub_ps(iy0,jy0);
955 dz00 = _mm_sub_ps(iz0,jz0);
956 dx10 = _mm_sub_ps(ix1,jx0);
957 dy10 = _mm_sub_ps(iy1,jy0);
958 dz10 = _mm_sub_ps(iz1,jz0);
959 dx20 = _mm_sub_ps(ix2,jx0);
960 dy20 = _mm_sub_ps(iy2,jy0);
961 dz20 = _mm_sub_ps(iz2,jz0);
962 dx30 = _mm_sub_ps(ix3,jx0);
963 dy30 = _mm_sub_ps(iy3,jy0);
964 dz30 = _mm_sub_ps(iz3,jz0);
966 /* Calculate squared distance and things based on it */
967 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
968 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
969 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
970 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
972 rinv00 = gmx_mm_invsqrt_ps(rsq00);
973 rinv10 = gmx_mm_invsqrt_ps(rsq10);
974 rinv20 = gmx_mm_invsqrt_ps(rsq20);
975 rinv30 = gmx_mm_invsqrt_ps(rsq30);
977 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
978 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
979 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
981 /* Load parameters for j particles */
982 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
983 charge+jnrC+0,charge+jnrD+0);
984 vdwjidx0A = 2*vdwtype[jnrA+0];
985 vdwjidx0B = 2*vdwtype[jnrB+0];
986 vdwjidx0C = 2*vdwtype[jnrC+0];
987 vdwjidx0D = 2*vdwtype[jnrD+0];
989 fjx0 = _mm_setzero_ps();
990 fjy0 = _mm_setzero_ps();
991 fjz0 = _mm_setzero_ps();
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 r00 = _mm_mul_ps(rsq00,rinv00);
999 /* Compute parameters for interactions between i and j atoms */
1000 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1001 vdwparam+vdwioffset0+vdwjidx0B,
1002 vdwparam+vdwioffset0+vdwjidx0C,
1003 vdwparam+vdwioffset0+vdwjidx0D,
1006 /* Calculate table index by multiplying r with table scale and truncate to integer */
1007 rt = _mm_mul_ps(r00,vftabscale);
1008 vfitab = _mm_cvttps_epi32(rt);
1009 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1010 vfitab = _mm_slli_epi32(vfitab,3);
1012 /* CUBIC SPLINE TABLE DISPERSION */
1013 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1014 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1015 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1016 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1017 _MM_TRANSPOSE4_PS(Y,F,G,H);
1018 Heps = _mm_mul_ps(vfeps,H);
1019 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1020 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1021 fvdw6 = _mm_mul_ps(c6_00,FF);
1023 /* CUBIC SPLINE TABLE REPULSION */
1024 vfitab = _mm_add_epi32(vfitab,ifour);
1025 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1026 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1027 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1028 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1029 _MM_TRANSPOSE4_PS(Y,F,G,H);
1030 Heps = _mm_mul_ps(vfeps,H);
1031 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1032 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1033 fvdw12 = _mm_mul_ps(c12_00,FF);
1034 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1038 /* Calculate temporary vectorial force */
1039 tx = _mm_mul_ps(fscal,dx00);
1040 ty = _mm_mul_ps(fscal,dy00);
1041 tz = _mm_mul_ps(fscal,dz00);
1043 /* Update vectorial force */
1044 fix0 = _mm_add_ps(fix0,tx);
1045 fiy0 = _mm_add_ps(fiy0,ty);
1046 fiz0 = _mm_add_ps(fiz0,tz);
1048 fjx0 = _mm_add_ps(fjx0,tx);
1049 fjy0 = _mm_add_ps(fjy0,ty);
1050 fjz0 = _mm_add_ps(fjz0,tz);
1052 /**************************
1053 * CALCULATE INTERACTIONS *
1054 **************************/
1056 r10 = _mm_mul_ps(rsq10,rinv10);
1058 /* Compute parameters for interactions between i and j atoms */
1059 qq10 = _mm_mul_ps(iq1,jq0);
1061 /* EWALD ELECTROSTATICS */
1063 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1064 ewrt = _mm_mul_ps(r10,ewtabscale);
1065 ewitab = _mm_cvttps_epi32(ewrt);
1066 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1067 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1068 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1070 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1071 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1075 /* Calculate temporary vectorial force */
1076 tx = _mm_mul_ps(fscal,dx10);
1077 ty = _mm_mul_ps(fscal,dy10);
1078 tz = _mm_mul_ps(fscal,dz10);
1080 /* Update vectorial force */
1081 fix1 = _mm_add_ps(fix1,tx);
1082 fiy1 = _mm_add_ps(fiy1,ty);
1083 fiz1 = _mm_add_ps(fiz1,tz);
1085 fjx0 = _mm_add_ps(fjx0,tx);
1086 fjy0 = _mm_add_ps(fjy0,ty);
1087 fjz0 = _mm_add_ps(fjz0,tz);
1089 /**************************
1090 * CALCULATE INTERACTIONS *
1091 **************************/
1093 r20 = _mm_mul_ps(rsq20,rinv20);
1095 /* Compute parameters for interactions between i and j atoms */
1096 qq20 = _mm_mul_ps(iq2,jq0);
1098 /* EWALD ELECTROSTATICS */
1100 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1101 ewrt = _mm_mul_ps(r20,ewtabscale);
1102 ewitab = _mm_cvttps_epi32(ewrt);
1103 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1104 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1105 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1107 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1108 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1112 /* Calculate temporary vectorial force */
1113 tx = _mm_mul_ps(fscal,dx20);
1114 ty = _mm_mul_ps(fscal,dy20);
1115 tz = _mm_mul_ps(fscal,dz20);
1117 /* Update vectorial force */
1118 fix2 = _mm_add_ps(fix2,tx);
1119 fiy2 = _mm_add_ps(fiy2,ty);
1120 fiz2 = _mm_add_ps(fiz2,tz);
1122 fjx0 = _mm_add_ps(fjx0,tx);
1123 fjy0 = _mm_add_ps(fjy0,ty);
1124 fjz0 = _mm_add_ps(fjz0,tz);
1126 /**************************
1127 * CALCULATE INTERACTIONS *
1128 **************************/
1130 r30 = _mm_mul_ps(rsq30,rinv30);
1132 /* Compute parameters for interactions between i and j atoms */
1133 qq30 = _mm_mul_ps(iq3,jq0);
1135 /* EWALD ELECTROSTATICS */
1137 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1138 ewrt = _mm_mul_ps(r30,ewtabscale);
1139 ewitab = _mm_cvttps_epi32(ewrt);
1140 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1141 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1142 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1144 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1145 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1149 /* Calculate temporary vectorial force */
1150 tx = _mm_mul_ps(fscal,dx30);
1151 ty = _mm_mul_ps(fscal,dy30);
1152 tz = _mm_mul_ps(fscal,dz30);
1154 /* Update vectorial force */
1155 fix3 = _mm_add_ps(fix3,tx);
1156 fiy3 = _mm_add_ps(fiy3,ty);
1157 fiz3 = _mm_add_ps(fiz3,tz);
1159 fjx0 = _mm_add_ps(fjx0,tx);
1160 fjy0 = _mm_add_ps(fjy0,ty);
1161 fjz0 = _mm_add_ps(fjz0,tz);
1163 fjptrA = f+j_coord_offsetA;
1164 fjptrB = f+j_coord_offsetB;
1165 fjptrC = f+j_coord_offsetC;
1166 fjptrD = f+j_coord_offsetD;
1168 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1170 /* Inner loop uses 156 flops */
1173 if(jidx<j_index_end)
1176 /* Get j neighbor index, and coordinate index */
1177 jnrlistA = jjnr[jidx];
1178 jnrlistB = jjnr[jidx+1];
1179 jnrlistC = jjnr[jidx+2];
1180 jnrlistD = jjnr[jidx+3];
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_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 j_coord_offsetA = DIM*jnrA;
1191 j_coord_offsetB = DIM*jnrB;
1192 j_coord_offsetC = DIM*jnrC;
1193 j_coord_offsetD = DIM*jnrD;
1195 /* load j atom coordinates */
1196 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1197 x+j_coord_offsetC,x+j_coord_offsetD,
1200 /* Calculate displacement vector */
1201 dx00 = _mm_sub_ps(ix0,jx0);
1202 dy00 = _mm_sub_ps(iy0,jy0);
1203 dz00 = _mm_sub_ps(iz0,jz0);
1204 dx10 = _mm_sub_ps(ix1,jx0);
1205 dy10 = _mm_sub_ps(iy1,jy0);
1206 dz10 = _mm_sub_ps(iz1,jz0);
1207 dx20 = _mm_sub_ps(ix2,jx0);
1208 dy20 = _mm_sub_ps(iy2,jy0);
1209 dz20 = _mm_sub_ps(iz2,jz0);
1210 dx30 = _mm_sub_ps(ix3,jx0);
1211 dy30 = _mm_sub_ps(iy3,jy0);
1212 dz30 = _mm_sub_ps(iz3,jz0);
1214 /* Calculate squared distance and things based on it */
1215 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1216 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1217 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1218 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1220 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1221 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1222 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1223 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1225 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1226 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1227 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1229 /* Load parameters for j particles */
1230 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1231 charge+jnrC+0,charge+jnrD+0);
1232 vdwjidx0A = 2*vdwtype[jnrA+0];
1233 vdwjidx0B = 2*vdwtype[jnrB+0];
1234 vdwjidx0C = 2*vdwtype[jnrC+0];
1235 vdwjidx0D = 2*vdwtype[jnrD+0];
1237 fjx0 = _mm_setzero_ps();
1238 fjy0 = _mm_setzero_ps();
1239 fjz0 = _mm_setzero_ps();
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 r00 = _mm_mul_ps(rsq00,rinv00);
1246 r00 = _mm_andnot_ps(dummy_mask,r00);
1248 /* Compute parameters for interactions between i and j atoms */
1249 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1250 vdwparam+vdwioffset0+vdwjidx0B,
1251 vdwparam+vdwioffset0+vdwjidx0C,
1252 vdwparam+vdwioffset0+vdwjidx0D,
1255 /* Calculate table index by multiplying r with table scale and truncate to integer */
1256 rt = _mm_mul_ps(r00,vftabscale);
1257 vfitab = _mm_cvttps_epi32(rt);
1258 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1259 vfitab = _mm_slli_epi32(vfitab,3);
1261 /* CUBIC SPLINE TABLE DISPERSION */
1262 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1263 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1264 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1265 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1266 _MM_TRANSPOSE4_PS(Y,F,G,H);
1267 Heps = _mm_mul_ps(vfeps,H);
1268 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1269 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1270 fvdw6 = _mm_mul_ps(c6_00,FF);
1272 /* CUBIC SPLINE TABLE REPULSION */
1273 vfitab = _mm_add_epi32(vfitab,ifour);
1274 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1275 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1276 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1277 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1278 _MM_TRANSPOSE4_PS(Y,F,G,H);
1279 Heps = _mm_mul_ps(vfeps,H);
1280 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1281 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1282 fvdw12 = _mm_mul_ps(c12_00,FF);
1283 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1287 fscal = _mm_andnot_ps(dummy_mask,fscal);
1289 /* Calculate temporary vectorial force */
1290 tx = _mm_mul_ps(fscal,dx00);
1291 ty = _mm_mul_ps(fscal,dy00);
1292 tz = _mm_mul_ps(fscal,dz00);
1294 /* Update vectorial force */
1295 fix0 = _mm_add_ps(fix0,tx);
1296 fiy0 = _mm_add_ps(fiy0,ty);
1297 fiz0 = _mm_add_ps(fiz0,tz);
1299 fjx0 = _mm_add_ps(fjx0,tx);
1300 fjy0 = _mm_add_ps(fjy0,ty);
1301 fjz0 = _mm_add_ps(fjz0,tz);
1303 /**************************
1304 * CALCULATE INTERACTIONS *
1305 **************************/
1307 r10 = _mm_mul_ps(rsq10,rinv10);
1308 r10 = _mm_andnot_ps(dummy_mask,r10);
1310 /* Compute parameters for interactions between i and j atoms */
1311 qq10 = _mm_mul_ps(iq1,jq0);
1313 /* EWALD ELECTROSTATICS */
1315 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1316 ewrt = _mm_mul_ps(r10,ewtabscale);
1317 ewitab = _mm_cvttps_epi32(ewrt);
1318 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1319 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1320 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1322 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1323 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1327 fscal = _mm_andnot_ps(dummy_mask,fscal);
1329 /* Calculate temporary vectorial force */
1330 tx = _mm_mul_ps(fscal,dx10);
1331 ty = _mm_mul_ps(fscal,dy10);
1332 tz = _mm_mul_ps(fscal,dz10);
1334 /* Update vectorial force */
1335 fix1 = _mm_add_ps(fix1,tx);
1336 fiy1 = _mm_add_ps(fiy1,ty);
1337 fiz1 = _mm_add_ps(fiz1,tz);
1339 fjx0 = _mm_add_ps(fjx0,tx);
1340 fjy0 = _mm_add_ps(fjy0,ty);
1341 fjz0 = _mm_add_ps(fjz0,tz);
1343 /**************************
1344 * CALCULATE INTERACTIONS *
1345 **************************/
1347 r20 = _mm_mul_ps(rsq20,rinv20);
1348 r20 = _mm_andnot_ps(dummy_mask,r20);
1350 /* Compute parameters for interactions between i and j atoms */
1351 qq20 = _mm_mul_ps(iq2,jq0);
1353 /* EWALD ELECTROSTATICS */
1355 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1356 ewrt = _mm_mul_ps(r20,ewtabscale);
1357 ewitab = _mm_cvttps_epi32(ewrt);
1358 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1359 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1360 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1362 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1363 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1367 fscal = _mm_andnot_ps(dummy_mask,fscal);
1369 /* Calculate temporary vectorial force */
1370 tx = _mm_mul_ps(fscal,dx20);
1371 ty = _mm_mul_ps(fscal,dy20);
1372 tz = _mm_mul_ps(fscal,dz20);
1374 /* Update vectorial force */
1375 fix2 = _mm_add_ps(fix2,tx);
1376 fiy2 = _mm_add_ps(fiy2,ty);
1377 fiz2 = _mm_add_ps(fiz2,tz);
1379 fjx0 = _mm_add_ps(fjx0,tx);
1380 fjy0 = _mm_add_ps(fjy0,ty);
1381 fjz0 = _mm_add_ps(fjz0,tz);
1383 /**************************
1384 * CALCULATE INTERACTIONS *
1385 **************************/
1387 r30 = _mm_mul_ps(rsq30,rinv30);
1388 r30 = _mm_andnot_ps(dummy_mask,r30);
1390 /* Compute parameters for interactions between i and j atoms */
1391 qq30 = _mm_mul_ps(iq3,jq0);
1393 /* EWALD ELECTROSTATICS */
1395 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1396 ewrt = _mm_mul_ps(r30,ewtabscale);
1397 ewitab = _mm_cvttps_epi32(ewrt);
1398 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1399 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1400 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1402 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1403 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1407 fscal = _mm_andnot_ps(dummy_mask,fscal);
1409 /* Calculate temporary vectorial force */
1410 tx = _mm_mul_ps(fscal,dx30);
1411 ty = _mm_mul_ps(fscal,dy30);
1412 tz = _mm_mul_ps(fscal,dz30);
1414 /* Update vectorial force */
1415 fix3 = _mm_add_ps(fix3,tx);
1416 fiy3 = _mm_add_ps(fiy3,ty);
1417 fiz3 = _mm_add_ps(fiz3,tz);
1419 fjx0 = _mm_add_ps(fjx0,tx);
1420 fjy0 = _mm_add_ps(fjy0,ty);
1421 fjz0 = _mm_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;
1428 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1430 /* Inner loop uses 160 flops */
1433 /* End of innermost loop */
1435 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1436 f+i_coord_offset,fshift+i_shift_offset);
1438 /* Increment number of inner iterations */
1439 inneriter += j_index_end - j_index_start;
1441 /* Outer loop uses 24 flops */
1444 /* Increment number of outer iterations */
1447 /* Update outer/inner flops */
1449 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*160);