2 * Note: this file was generated by the Gromacs sse4_1_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse4_1_single
38 * Electrostatics interaction: Ewald
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_VF_sse4_1_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
80 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
81 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
82 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
83 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
86 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
89 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
90 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
92 __m128i ifour = _mm_set1_epi32(4);
93 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
96 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 vftab = kernel_data->table_vdw->data;
120 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
122 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
123 ewtab = fr->ic->tabq_coul_FDV0;
124 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
125 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
127 /* Setup water-specific parameters */
128 inr = nlist->iinr[0];
129 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
130 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
131 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
132 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
134 /* Avoid stupid compiler warnings */
135 jnrA = jnrB = jnrC = jnrD = 0;
144 for(iidx=0;iidx<4*DIM;iidx++)
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
165 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
167 fix0 = _mm_setzero_ps();
168 fiy0 = _mm_setzero_ps();
169 fiz0 = _mm_setzero_ps();
170 fix1 = _mm_setzero_ps();
171 fiy1 = _mm_setzero_ps();
172 fiz1 = _mm_setzero_ps();
173 fix2 = _mm_setzero_ps();
174 fiy2 = _mm_setzero_ps();
175 fiz2 = _mm_setzero_ps();
176 fix3 = _mm_setzero_ps();
177 fiy3 = _mm_setzero_ps();
178 fiz3 = _mm_setzero_ps();
180 /* Reset potential sums */
181 velecsum = _mm_setzero_ps();
182 vvdwsum = _mm_setzero_ps();
184 /* Start inner kernel loop */
185 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
188 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
195 j_coord_offsetC = DIM*jnrC;
196 j_coord_offsetD = DIM*jnrD;
198 /* load j atom coordinates */
199 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
200 x+j_coord_offsetC,x+j_coord_offsetD,
203 /* Calculate displacement vector */
204 dx00 = _mm_sub_ps(ix0,jx0);
205 dy00 = _mm_sub_ps(iy0,jy0);
206 dz00 = _mm_sub_ps(iz0,jz0);
207 dx10 = _mm_sub_ps(ix1,jx0);
208 dy10 = _mm_sub_ps(iy1,jy0);
209 dz10 = _mm_sub_ps(iz1,jz0);
210 dx20 = _mm_sub_ps(ix2,jx0);
211 dy20 = _mm_sub_ps(iy2,jy0);
212 dz20 = _mm_sub_ps(iz2,jz0);
213 dx30 = _mm_sub_ps(ix3,jx0);
214 dy30 = _mm_sub_ps(iy3,jy0);
215 dz30 = _mm_sub_ps(iz3,jz0);
217 /* Calculate squared distance and things based on it */
218 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
219 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
220 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
221 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
223 rinv00 = gmx_mm_invsqrt_ps(rsq00);
224 rinv10 = gmx_mm_invsqrt_ps(rsq10);
225 rinv20 = gmx_mm_invsqrt_ps(rsq20);
226 rinv30 = gmx_mm_invsqrt_ps(rsq30);
228 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
229 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
230 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
232 /* Load parameters for j particles */
233 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
234 charge+jnrC+0,charge+jnrD+0);
235 vdwjidx0A = 2*vdwtype[jnrA+0];
236 vdwjidx0B = 2*vdwtype[jnrB+0];
237 vdwjidx0C = 2*vdwtype[jnrC+0];
238 vdwjidx0D = 2*vdwtype[jnrD+0];
240 fjx0 = _mm_setzero_ps();
241 fjy0 = _mm_setzero_ps();
242 fjz0 = _mm_setzero_ps();
244 /**************************
245 * CALCULATE INTERACTIONS *
246 **************************/
248 r00 = _mm_mul_ps(rsq00,rinv00);
250 /* Compute parameters for interactions between i and j atoms */
251 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
252 vdwparam+vdwioffset0+vdwjidx0B,
253 vdwparam+vdwioffset0+vdwjidx0C,
254 vdwparam+vdwioffset0+vdwjidx0D,
257 /* Calculate table index by multiplying r with table scale and truncate to integer */
258 rt = _mm_mul_ps(r00,vftabscale);
259 vfitab = _mm_cvttps_epi32(rt);
260 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
261 vfitab = _mm_slli_epi32(vfitab,3);
263 /* CUBIC SPLINE TABLE DISPERSION */
264 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
265 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
266 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
267 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
268 _MM_TRANSPOSE4_PS(Y,F,G,H);
269 Heps = _mm_mul_ps(vfeps,H);
270 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
271 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
272 vvdw6 = _mm_mul_ps(c6_00,VV);
273 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
274 fvdw6 = _mm_mul_ps(c6_00,FF);
276 /* CUBIC SPLINE TABLE REPULSION */
277 vfitab = _mm_add_epi32(vfitab,ifour);
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 vvdw12 = _mm_mul_ps(c12_00,VV);
287 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
288 fvdw12 = _mm_mul_ps(c12_00,FF);
289 vvdw = _mm_add_ps(vvdw12,vvdw6);
290 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
292 /* Update potential sum for this i atom from the interaction with this j atom. */
293 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
297 /* Calculate temporary vectorial force */
298 tx = _mm_mul_ps(fscal,dx00);
299 ty = _mm_mul_ps(fscal,dy00);
300 tz = _mm_mul_ps(fscal,dz00);
302 /* Update vectorial force */
303 fix0 = _mm_add_ps(fix0,tx);
304 fiy0 = _mm_add_ps(fiy0,ty);
305 fiz0 = _mm_add_ps(fiz0,tz);
307 fjx0 = _mm_add_ps(fjx0,tx);
308 fjy0 = _mm_add_ps(fjy0,ty);
309 fjz0 = _mm_add_ps(fjz0,tz);
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 r10 = _mm_mul_ps(rsq10,rinv10);
317 /* Compute parameters for interactions between i and j atoms */
318 qq10 = _mm_mul_ps(iq1,jq0);
320 /* EWALD ELECTROSTATICS */
322 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
323 ewrt = _mm_mul_ps(r10,ewtabscale);
324 ewitab = _mm_cvttps_epi32(ewrt);
325 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
326 ewitab = _mm_slli_epi32(ewitab,2);
327 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
328 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
329 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
330 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
331 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
332 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
333 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
334 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
335 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
337 /* Update potential sum for this i atom from the interaction with this j atom. */
338 velecsum = _mm_add_ps(velecsum,velec);
342 /* Calculate temporary vectorial force */
343 tx = _mm_mul_ps(fscal,dx10);
344 ty = _mm_mul_ps(fscal,dy10);
345 tz = _mm_mul_ps(fscal,dz10);
347 /* Update vectorial force */
348 fix1 = _mm_add_ps(fix1,tx);
349 fiy1 = _mm_add_ps(fiy1,ty);
350 fiz1 = _mm_add_ps(fiz1,tz);
352 fjx0 = _mm_add_ps(fjx0,tx);
353 fjy0 = _mm_add_ps(fjy0,ty);
354 fjz0 = _mm_add_ps(fjz0,tz);
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
360 r20 = _mm_mul_ps(rsq20,rinv20);
362 /* Compute parameters for interactions between i and j atoms */
363 qq20 = _mm_mul_ps(iq2,jq0);
365 /* EWALD ELECTROSTATICS */
367 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
368 ewrt = _mm_mul_ps(r20,ewtabscale);
369 ewitab = _mm_cvttps_epi32(ewrt);
370 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
371 ewitab = _mm_slli_epi32(ewitab,2);
372 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
373 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
374 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
375 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
376 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
377 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
378 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
379 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
380 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velecsum = _mm_add_ps(velecsum,velec);
387 /* Calculate temporary vectorial force */
388 tx = _mm_mul_ps(fscal,dx20);
389 ty = _mm_mul_ps(fscal,dy20);
390 tz = _mm_mul_ps(fscal,dz20);
392 /* Update vectorial force */
393 fix2 = _mm_add_ps(fix2,tx);
394 fiy2 = _mm_add_ps(fiy2,ty);
395 fiz2 = _mm_add_ps(fiz2,tz);
397 fjx0 = _mm_add_ps(fjx0,tx);
398 fjy0 = _mm_add_ps(fjy0,ty);
399 fjz0 = _mm_add_ps(fjz0,tz);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 r30 = _mm_mul_ps(rsq30,rinv30);
407 /* Compute parameters for interactions between i and j atoms */
408 qq30 = _mm_mul_ps(iq3,jq0);
410 /* EWALD ELECTROSTATICS */
412 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
413 ewrt = _mm_mul_ps(r30,ewtabscale);
414 ewitab = _mm_cvttps_epi32(ewrt);
415 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
416 ewitab = _mm_slli_epi32(ewitab,2);
417 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
418 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
419 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
420 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
421 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
422 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
423 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
424 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
425 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velecsum = _mm_add_ps(velecsum,velec);
432 /* Calculate temporary vectorial force */
433 tx = _mm_mul_ps(fscal,dx30);
434 ty = _mm_mul_ps(fscal,dy30);
435 tz = _mm_mul_ps(fscal,dz30);
437 /* Update vectorial force */
438 fix3 = _mm_add_ps(fix3,tx);
439 fiy3 = _mm_add_ps(fiy3,ty);
440 fiz3 = _mm_add_ps(fiz3,tz);
442 fjx0 = _mm_add_ps(fjx0,tx);
443 fjy0 = _mm_add_ps(fjy0,ty);
444 fjz0 = _mm_add_ps(fjz0,tz);
446 fjptrA = f+j_coord_offsetA;
447 fjptrB = f+j_coord_offsetB;
448 fjptrC = f+j_coord_offsetC;
449 fjptrD = f+j_coord_offsetD;
451 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
453 /* Inner loop uses 179 flops */
459 /* Get j neighbor index, and coordinate index */
460 jnrlistA = jjnr[jidx];
461 jnrlistB = jjnr[jidx+1];
462 jnrlistC = jjnr[jidx+2];
463 jnrlistD = jjnr[jidx+3];
464 /* Sign of each element will be negative for non-real atoms.
465 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
466 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
468 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
469 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
470 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
471 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
472 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
473 j_coord_offsetA = DIM*jnrA;
474 j_coord_offsetB = DIM*jnrB;
475 j_coord_offsetC = DIM*jnrC;
476 j_coord_offsetD = DIM*jnrD;
478 /* load j atom coordinates */
479 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
480 x+j_coord_offsetC,x+j_coord_offsetD,
483 /* Calculate displacement vector */
484 dx00 = _mm_sub_ps(ix0,jx0);
485 dy00 = _mm_sub_ps(iy0,jy0);
486 dz00 = _mm_sub_ps(iz0,jz0);
487 dx10 = _mm_sub_ps(ix1,jx0);
488 dy10 = _mm_sub_ps(iy1,jy0);
489 dz10 = _mm_sub_ps(iz1,jz0);
490 dx20 = _mm_sub_ps(ix2,jx0);
491 dy20 = _mm_sub_ps(iy2,jy0);
492 dz20 = _mm_sub_ps(iz2,jz0);
493 dx30 = _mm_sub_ps(ix3,jx0);
494 dy30 = _mm_sub_ps(iy3,jy0);
495 dz30 = _mm_sub_ps(iz3,jz0);
497 /* Calculate squared distance and things based on it */
498 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
499 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
500 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
501 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
503 rinv00 = gmx_mm_invsqrt_ps(rsq00);
504 rinv10 = gmx_mm_invsqrt_ps(rsq10);
505 rinv20 = gmx_mm_invsqrt_ps(rsq20);
506 rinv30 = gmx_mm_invsqrt_ps(rsq30);
508 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
509 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
510 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
512 /* Load parameters for j particles */
513 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
514 charge+jnrC+0,charge+jnrD+0);
515 vdwjidx0A = 2*vdwtype[jnrA+0];
516 vdwjidx0B = 2*vdwtype[jnrB+0];
517 vdwjidx0C = 2*vdwtype[jnrC+0];
518 vdwjidx0D = 2*vdwtype[jnrD+0];
520 fjx0 = _mm_setzero_ps();
521 fjy0 = _mm_setzero_ps();
522 fjz0 = _mm_setzero_ps();
524 /**************************
525 * CALCULATE INTERACTIONS *
526 **************************/
528 r00 = _mm_mul_ps(rsq00,rinv00);
529 r00 = _mm_andnot_ps(dummy_mask,r00);
531 /* Compute parameters for interactions between i and j atoms */
532 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
533 vdwparam+vdwioffset0+vdwjidx0B,
534 vdwparam+vdwioffset0+vdwjidx0C,
535 vdwparam+vdwioffset0+vdwjidx0D,
538 /* Calculate table index by multiplying r with table scale and truncate to integer */
539 rt = _mm_mul_ps(r00,vftabscale);
540 vfitab = _mm_cvttps_epi32(rt);
541 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
542 vfitab = _mm_slli_epi32(vfitab,3);
544 /* CUBIC SPLINE TABLE DISPERSION */
545 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
546 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
547 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
548 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
549 _MM_TRANSPOSE4_PS(Y,F,G,H);
550 Heps = _mm_mul_ps(vfeps,H);
551 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
552 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
553 vvdw6 = _mm_mul_ps(c6_00,VV);
554 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
555 fvdw6 = _mm_mul_ps(c6_00,FF);
557 /* CUBIC SPLINE TABLE REPULSION */
558 vfitab = _mm_add_epi32(vfitab,ifour);
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 vvdw12 = _mm_mul_ps(c12_00,VV);
568 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
569 fvdw12 = _mm_mul_ps(c12_00,FF);
570 vvdw = _mm_add_ps(vvdw12,vvdw6);
571 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
573 /* Update potential sum for this i atom from the interaction with this j atom. */
574 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
575 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
579 fscal = _mm_andnot_ps(dummy_mask,fscal);
581 /* Calculate temporary vectorial force */
582 tx = _mm_mul_ps(fscal,dx00);
583 ty = _mm_mul_ps(fscal,dy00);
584 tz = _mm_mul_ps(fscal,dz00);
586 /* Update vectorial force */
587 fix0 = _mm_add_ps(fix0,tx);
588 fiy0 = _mm_add_ps(fiy0,ty);
589 fiz0 = _mm_add_ps(fiz0,tz);
591 fjx0 = _mm_add_ps(fjx0,tx);
592 fjy0 = _mm_add_ps(fjy0,ty);
593 fjz0 = _mm_add_ps(fjz0,tz);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 r10 = _mm_mul_ps(rsq10,rinv10);
600 r10 = _mm_andnot_ps(dummy_mask,r10);
602 /* Compute parameters for interactions between i and j atoms */
603 qq10 = _mm_mul_ps(iq1,jq0);
605 /* EWALD ELECTROSTATICS */
607 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
608 ewrt = _mm_mul_ps(r10,ewtabscale);
609 ewitab = _mm_cvttps_epi32(ewrt);
610 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
611 ewitab = _mm_slli_epi32(ewitab,2);
612 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
613 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
614 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
615 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
616 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
617 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
618 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
619 velec = _mm_mul_ps(qq10,_mm_sub_ps(rinv10,velec));
620 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
622 /* Update potential sum for this i atom from the interaction with this j atom. */
623 velec = _mm_andnot_ps(dummy_mask,velec);
624 velecsum = _mm_add_ps(velecsum,velec);
628 fscal = _mm_andnot_ps(dummy_mask,fscal);
630 /* Calculate temporary vectorial force */
631 tx = _mm_mul_ps(fscal,dx10);
632 ty = _mm_mul_ps(fscal,dy10);
633 tz = _mm_mul_ps(fscal,dz10);
635 /* Update vectorial force */
636 fix1 = _mm_add_ps(fix1,tx);
637 fiy1 = _mm_add_ps(fiy1,ty);
638 fiz1 = _mm_add_ps(fiz1,tz);
640 fjx0 = _mm_add_ps(fjx0,tx);
641 fjy0 = _mm_add_ps(fjy0,ty);
642 fjz0 = _mm_add_ps(fjz0,tz);
644 /**************************
645 * CALCULATE INTERACTIONS *
646 **************************/
648 r20 = _mm_mul_ps(rsq20,rinv20);
649 r20 = _mm_andnot_ps(dummy_mask,r20);
651 /* Compute parameters for interactions between i and j atoms */
652 qq20 = _mm_mul_ps(iq2,jq0);
654 /* EWALD ELECTROSTATICS */
656 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
657 ewrt = _mm_mul_ps(r20,ewtabscale);
658 ewitab = _mm_cvttps_epi32(ewrt);
659 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
660 ewitab = _mm_slli_epi32(ewitab,2);
661 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
662 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
663 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
664 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
665 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
666 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
667 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
668 velec = _mm_mul_ps(qq20,_mm_sub_ps(rinv20,velec));
669 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
671 /* Update potential sum for this i atom from the interaction with this j atom. */
672 velec = _mm_andnot_ps(dummy_mask,velec);
673 velecsum = _mm_add_ps(velecsum,velec);
677 fscal = _mm_andnot_ps(dummy_mask,fscal);
679 /* Calculate temporary vectorial force */
680 tx = _mm_mul_ps(fscal,dx20);
681 ty = _mm_mul_ps(fscal,dy20);
682 tz = _mm_mul_ps(fscal,dz20);
684 /* Update vectorial force */
685 fix2 = _mm_add_ps(fix2,tx);
686 fiy2 = _mm_add_ps(fiy2,ty);
687 fiz2 = _mm_add_ps(fiz2,tz);
689 fjx0 = _mm_add_ps(fjx0,tx);
690 fjy0 = _mm_add_ps(fjy0,ty);
691 fjz0 = _mm_add_ps(fjz0,tz);
693 /**************************
694 * CALCULATE INTERACTIONS *
695 **************************/
697 r30 = _mm_mul_ps(rsq30,rinv30);
698 r30 = _mm_andnot_ps(dummy_mask,r30);
700 /* Compute parameters for interactions between i and j atoms */
701 qq30 = _mm_mul_ps(iq3,jq0);
703 /* EWALD ELECTROSTATICS */
705 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
706 ewrt = _mm_mul_ps(r30,ewtabscale);
707 ewitab = _mm_cvttps_epi32(ewrt);
708 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
709 ewitab = _mm_slli_epi32(ewitab,2);
710 ewtabF = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,0) );
711 ewtabD = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,1) );
712 ewtabV = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,2) );
713 ewtabFn = _mm_load_ps( ewtab + gmx_mm_extract_epi32(ewitab,3) );
714 _MM_TRANSPOSE4_PS(ewtabF,ewtabD,ewtabV,ewtabFn);
715 felec = _mm_add_ps(ewtabF,_mm_mul_ps(eweps,ewtabD));
716 velec = _mm_sub_ps(ewtabV,_mm_mul_ps(_mm_mul_ps(ewtabhalfspace,eweps),_mm_add_ps(ewtabF,felec)));
717 velec = _mm_mul_ps(qq30,_mm_sub_ps(rinv30,velec));
718 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
720 /* Update potential sum for this i atom from the interaction with this j atom. */
721 velec = _mm_andnot_ps(dummy_mask,velec);
722 velecsum = _mm_add_ps(velecsum,velec);
726 fscal = _mm_andnot_ps(dummy_mask,fscal);
728 /* Calculate temporary vectorial force */
729 tx = _mm_mul_ps(fscal,dx30);
730 ty = _mm_mul_ps(fscal,dy30);
731 tz = _mm_mul_ps(fscal,dz30);
733 /* Update vectorial force */
734 fix3 = _mm_add_ps(fix3,tx);
735 fiy3 = _mm_add_ps(fiy3,ty);
736 fiz3 = _mm_add_ps(fiz3,tz);
738 fjx0 = _mm_add_ps(fjx0,tx);
739 fjy0 = _mm_add_ps(fjy0,ty);
740 fjz0 = _mm_add_ps(fjz0,tz);
742 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
743 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
744 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
745 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
747 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
749 /* Inner loop uses 183 flops */
752 /* End of innermost loop */
754 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
755 f+i_coord_offset,fshift+i_shift_offset);
758 /* Update potential energies */
759 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
760 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
762 /* Increment number of inner iterations */
763 inneriter += j_index_end - j_index_start;
765 /* Outer loop uses 26 flops */
768 /* Increment number of outer iterations */
771 /* Update outer/inner flops */
773 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*183);
776 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse4_1_single
777 * Electrostatics interaction: Ewald
778 * VdW interaction: CubicSplineTable
779 * Geometry: Water4-Particle
780 * Calculate force/pot: Force
783 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_sse4_1_single
784 (t_nblist * gmx_restrict nlist,
785 rvec * gmx_restrict xx,
786 rvec * gmx_restrict ff,
787 t_forcerec * gmx_restrict fr,
788 t_mdatoms * gmx_restrict mdatoms,
789 nb_kernel_data_t * gmx_restrict kernel_data,
790 t_nrnb * gmx_restrict nrnb)
792 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
793 * just 0 for non-waters.
794 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
795 * jnr indices corresponding to data put in the four positions in the SIMD register.
797 int i_shift_offset,i_coord_offset,outeriter,inneriter;
798 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
799 int jnrA,jnrB,jnrC,jnrD;
800 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
801 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
802 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
804 real *shiftvec,*fshift,*x,*f;
805 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
807 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
809 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
811 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
813 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
815 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
816 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
817 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
818 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
819 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
820 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
821 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
822 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
825 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
828 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
829 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
831 __m128i ifour = _mm_set1_epi32(4);
832 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
835 __m128 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
837 __m128 dummy_mask,cutoff_mask;
838 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
839 __m128 one = _mm_set1_ps(1.0);
840 __m128 two = _mm_set1_ps(2.0);
846 jindex = nlist->jindex;
848 shiftidx = nlist->shift;
850 shiftvec = fr->shift_vec[0];
851 fshift = fr->fshift[0];
852 facel = _mm_set1_ps(fr->epsfac);
853 charge = mdatoms->chargeA;
854 nvdwtype = fr->ntype;
856 vdwtype = mdatoms->typeA;
858 vftab = kernel_data->table_vdw->data;
859 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
861 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
862 ewtab = fr->ic->tabq_coul_F;
863 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
864 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
866 /* Setup water-specific parameters */
867 inr = nlist->iinr[0];
868 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
869 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
870 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
871 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
873 /* Avoid stupid compiler warnings */
874 jnrA = jnrB = jnrC = jnrD = 0;
883 for(iidx=0;iidx<4*DIM;iidx++)
888 /* Start outer loop over neighborlists */
889 for(iidx=0; iidx<nri; iidx++)
891 /* Load shift vector for this list */
892 i_shift_offset = DIM*shiftidx[iidx];
894 /* Load limits for loop over neighbors */
895 j_index_start = jindex[iidx];
896 j_index_end = jindex[iidx+1];
898 /* Get outer coordinate index */
900 i_coord_offset = DIM*inr;
902 /* Load i particle coords and add shift vector */
903 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
904 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
906 fix0 = _mm_setzero_ps();
907 fiy0 = _mm_setzero_ps();
908 fiz0 = _mm_setzero_ps();
909 fix1 = _mm_setzero_ps();
910 fiy1 = _mm_setzero_ps();
911 fiz1 = _mm_setzero_ps();
912 fix2 = _mm_setzero_ps();
913 fiy2 = _mm_setzero_ps();
914 fiz2 = _mm_setzero_ps();
915 fix3 = _mm_setzero_ps();
916 fiy3 = _mm_setzero_ps();
917 fiz3 = _mm_setzero_ps();
919 /* Start inner kernel loop */
920 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
923 /* Get j neighbor index, and coordinate index */
928 j_coord_offsetA = DIM*jnrA;
929 j_coord_offsetB = DIM*jnrB;
930 j_coord_offsetC = DIM*jnrC;
931 j_coord_offsetD = DIM*jnrD;
933 /* load j atom coordinates */
934 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
935 x+j_coord_offsetC,x+j_coord_offsetD,
938 /* Calculate displacement vector */
939 dx00 = _mm_sub_ps(ix0,jx0);
940 dy00 = _mm_sub_ps(iy0,jy0);
941 dz00 = _mm_sub_ps(iz0,jz0);
942 dx10 = _mm_sub_ps(ix1,jx0);
943 dy10 = _mm_sub_ps(iy1,jy0);
944 dz10 = _mm_sub_ps(iz1,jz0);
945 dx20 = _mm_sub_ps(ix2,jx0);
946 dy20 = _mm_sub_ps(iy2,jy0);
947 dz20 = _mm_sub_ps(iz2,jz0);
948 dx30 = _mm_sub_ps(ix3,jx0);
949 dy30 = _mm_sub_ps(iy3,jy0);
950 dz30 = _mm_sub_ps(iz3,jz0);
952 /* Calculate squared distance and things based on it */
953 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
954 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
955 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
956 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
958 rinv00 = gmx_mm_invsqrt_ps(rsq00);
959 rinv10 = gmx_mm_invsqrt_ps(rsq10);
960 rinv20 = gmx_mm_invsqrt_ps(rsq20);
961 rinv30 = gmx_mm_invsqrt_ps(rsq30);
963 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
964 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
965 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
967 /* Load parameters for j particles */
968 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
969 charge+jnrC+0,charge+jnrD+0);
970 vdwjidx0A = 2*vdwtype[jnrA+0];
971 vdwjidx0B = 2*vdwtype[jnrB+0];
972 vdwjidx0C = 2*vdwtype[jnrC+0];
973 vdwjidx0D = 2*vdwtype[jnrD+0];
975 fjx0 = _mm_setzero_ps();
976 fjy0 = _mm_setzero_ps();
977 fjz0 = _mm_setzero_ps();
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 r00 = _mm_mul_ps(rsq00,rinv00);
985 /* Compute parameters for interactions between i and j atoms */
986 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
987 vdwparam+vdwioffset0+vdwjidx0B,
988 vdwparam+vdwioffset0+vdwjidx0C,
989 vdwparam+vdwioffset0+vdwjidx0D,
992 /* Calculate table index by multiplying r with table scale and truncate to integer */
993 rt = _mm_mul_ps(r00,vftabscale);
994 vfitab = _mm_cvttps_epi32(rt);
995 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
996 vfitab = _mm_slli_epi32(vfitab,3);
998 /* CUBIC SPLINE TABLE DISPERSION */
999 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1000 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1001 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1002 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1003 _MM_TRANSPOSE4_PS(Y,F,G,H);
1004 Heps = _mm_mul_ps(vfeps,H);
1005 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1006 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1007 fvdw6 = _mm_mul_ps(c6_00,FF);
1009 /* CUBIC SPLINE TABLE REPULSION */
1010 vfitab = _mm_add_epi32(vfitab,ifour);
1011 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1012 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1013 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1014 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1015 _MM_TRANSPOSE4_PS(Y,F,G,H);
1016 Heps = _mm_mul_ps(vfeps,H);
1017 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1018 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1019 fvdw12 = _mm_mul_ps(c12_00,FF);
1020 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1024 /* Calculate temporary vectorial force */
1025 tx = _mm_mul_ps(fscal,dx00);
1026 ty = _mm_mul_ps(fscal,dy00);
1027 tz = _mm_mul_ps(fscal,dz00);
1029 /* Update vectorial force */
1030 fix0 = _mm_add_ps(fix0,tx);
1031 fiy0 = _mm_add_ps(fiy0,ty);
1032 fiz0 = _mm_add_ps(fiz0,tz);
1034 fjx0 = _mm_add_ps(fjx0,tx);
1035 fjy0 = _mm_add_ps(fjy0,ty);
1036 fjz0 = _mm_add_ps(fjz0,tz);
1038 /**************************
1039 * CALCULATE INTERACTIONS *
1040 **************************/
1042 r10 = _mm_mul_ps(rsq10,rinv10);
1044 /* Compute parameters for interactions between i and j atoms */
1045 qq10 = _mm_mul_ps(iq1,jq0);
1047 /* EWALD ELECTROSTATICS */
1049 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1050 ewrt = _mm_mul_ps(r10,ewtabscale);
1051 ewitab = _mm_cvttps_epi32(ewrt);
1052 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1053 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1054 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1056 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1057 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1061 /* Calculate temporary vectorial force */
1062 tx = _mm_mul_ps(fscal,dx10);
1063 ty = _mm_mul_ps(fscal,dy10);
1064 tz = _mm_mul_ps(fscal,dz10);
1066 /* Update vectorial force */
1067 fix1 = _mm_add_ps(fix1,tx);
1068 fiy1 = _mm_add_ps(fiy1,ty);
1069 fiz1 = _mm_add_ps(fiz1,tz);
1071 fjx0 = _mm_add_ps(fjx0,tx);
1072 fjy0 = _mm_add_ps(fjy0,ty);
1073 fjz0 = _mm_add_ps(fjz0,tz);
1075 /**************************
1076 * CALCULATE INTERACTIONS *
1077 **************************/
1079 r20 = _mm_mul_ps(rsq20,rinv20);
1081 /* Compute parameters for interactions between i and j atoms */
1082 qq20 = _mm_mul_ps(iq2,jq0);
1084 /* EWALD ELECTROSTATICS */
1086 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1087 ewrt = _mm_mul_ps(r20,ewtabscale);
1088 ewitab = _mm_cvttps_epi32(ewrt);
1089 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1090 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1091 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1093 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1094 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1098 /* Calculate temporary vectorial force */
1099 tx = _mm_mul_ps(fscal,dx20);
1100 ty = _mm_mul_ps(fscal,dy20);
1101 tz = _mm_mul_ps(fscal,dz20);
1103 /* Update vectorial force */
1104 fix2 = _mm_add_ps(fix2,tx);
1105 fiy2 = _mm_add_ps(fiy2,ty);
1106 fiz2 = _mm_add_ps(fiz2,tz);
1108 fjx0 = _mm_add_ps(fjx0,tx);
1109 fjy0 = _mm_add_ps(fjy0,ty);
1110 fjz0 = _mm_add_ps(fjz0,tz);
1112 /**************************
1113 * CALCULATE INTERACTIONS *
1114 **************************/
1116 r30 = _mm_mul_ps(rsq30,rinv30);
1118 /* Compute parameters for interactions between i and j atoms */
1119 qq30 = _mm_mul_ps(iq3,jq0);
1121 /* EWALD ELECTROSTATICS */
1123 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1124 ewrt = _mm_mul_ps(r30,ewtabscale);
1125 ewitab = _mm_cvttps_epi32(ewrt);
1126 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1127 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1128 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1130 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1131 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1135 /* Calculate temporary vectorial force */
1136 tx = _mm_mul_ps(fscal,dx30);
1137 ty = _mm_mul_ps(fscal,dy30);
1138 tz = _mm_mul_ps(fscal,dz30);
1140 /* Update vectorial force */
1141 fix3 = _mm_add_ps(fix3,tx);
1142 fiy3 = _mm_add_ps(fiy3,ty);
1143 fiz3 = _mm_add_ps(fiz3,tz);
1145 fjx0 = _mm_add_ps(fjx0,tx);
1146 fjy0 = _mm_add_ps(fjy0,ty);
1147 fjz0 = _mm_add_ps(fjz0,tz);
1149 fjptrA = f+j_coord_offsetA;
1150 fjptrB = f+j_coord_offsetB;
1151 fjptrC = f+j_coord_offsetC;
1152 fjptrD = f+j_coord_offsetD;
1154 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1156 /* Inner loop uses 156 flops */
1159 if(jidx<j_index_end)
1162 /* Get j neighbor index, and coordinate index */
1163 jnrlistA = jjnr[jidx];
1164 jnrlistB = jjnr[jidx+1];
1165 jnrlistC = jjnr[jidx+2];
1166 jnrlistD = jjnr[jidx+3];
1167 /* Sign of each element will be negative for non-real atoms.
1168 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1169 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1171 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1172 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1173 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1174 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1175 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1176 j_coord_offsetA = DIM*jnrA;
1177 j_coord_offsetB = DIM*jnrB;
1178 j_coord_offsetC = DIM*jnrC;
1179 j_coord_offsetD = DIM*jnrD;
1181 /* load j atom coordinates */
1182 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1183 x+j_coord_offsetC,x+j_coord_offsetD,
1186 /* Calculate displacement vector */
1187 dx00 = _mm_sub_ps(ix0,jx0);
1188 dy00 = _mm_sub_ps(iy0,jy0);
1189 dz00 = _mm_sub_ps(iz0,jz0);
1190 dx10 = _mm_sub_ps(ix1,jx0);
1191 dy10 = _mm_sub_ps(iy1,jy0);
1192 dz10 = _mm_sub_ps(iz1,jz0);
1193 dx20 = _mm_sub_ps(ix2,jx0);
1194 dy20 = _mm_sub_ps(iy2,jy0);
1195 dz20 = _mm_sub_ps(iz2,jz0);
1196 dx30 = _mm_sub_ps(ix3,jx0);
1197 dy30 = _mm_sub_ps(iy3,jy0);
1198 dz30 = _mm_sub_ps(iz3,jz0);
1200 /* Calculate squared distance and things based on it */
1201 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1202 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1203 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1204 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1206 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1207 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1208 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1209 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1211 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1212 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1213 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1215 /* Load parameters for j particles */
1216 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1217 charge+jnrC+0,charge+jnrD+0);
1218 vdwjidx0A = 2*vdwtype[jnrA+0];
1219 vdwjidx0B = 2*vdwtype[jnrB+0];
1220 vdwjidx0C = 2*vdwtype[jnrC+0];
1221 vdwjidx0D = 2*vdwtype[jnrD+0];
1223 fjx0 = _mm_setzero_ps();
1224 fjy0 = _mm_setzero_ps();
1225 fjz0 = _mm_setzero_ps();
1227 /**************************
1228 * CALCULATE INTERACTIONS *
1229 **************************/
1231 r00 = _mm_mul_ps(rsq00,rinv00);
1232 r00 = _mm_andnot_ps(dummy_mask,r00);
1234 /* Compute parameters for interactions between i and j atoms */
1235 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1236 vdwparam+vdwioffset0+vdwjidx0B,
1237 vdwparam+vdwioffset0+vdwjidx0C,
1238 vdwparam+vdwioffset0+vdwjidx0D,
1241 /* Calculate table index by multiplying r with table scale and truncate to integer */
1242 rt = _mm_mul_ps(r00,vftabscale);
1243 vfitab = _mm_cvttps_epi32(rt);
1244 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1245 vfitab = _mm_slli_epi32(vfitab,3);
1247 /* CUBIC SPLINE TABLE DISPERSION */
1248 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1249 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1250 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1251 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1252 _MM_TRANSPOSE4_PS(Y,F,G,H);
1253 Heps = _mm_mul_ps(vfeps,H);
1254 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1255 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1256 fvdw6 = _mm_mul_ps(c6_00,FF);
1258 /* CUBIC SPLINE TABLE REPULSION */
1259 vfitab = _mm_add_epi32(vfitab,ifour);
1260 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1261 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1262 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1263 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1264 _MM_TRANSPOSE4_PS(Y,F,G,H);
1265 Heps = _mm_mul_ps(vfeps,H);
1266 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1267 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1268 fvdw12 = _mm_mul_ps(c12_00,FF);
1269 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1273 fscal = _mm_andnot_ps(dummy_mask,fscal);
1275 /* Calculate temporary vectorial force */
1276 tx = _mm_mul_ps(fscal,dx00);
1277 ty = _mm_mul_ps(fscal,dy00);
1278 tz = _mm_mul_ps(fscal,dz00);
1280 /* Update vectorial force */
1281 fix0 = _mm_add_ps(fix0,tx);
1282 fiy0 = _mm_add_ps(fiy0,ty);
1283 fiz0 = _mm_add_ps(fiz0,tz);
1285 fjx0 = _mm_add_ps(fjx0,tx);
1286 fjy0 = _mm_add_ps(fjy0,ty);
1287 fjz0 = _mm_add_ps(fjz0,tz);
1289 /**************************
1290 * CALCULATE INTERACTIONS *
1291 **************************/
1293 r10 = _mm_mul_ps(rsq10,rinv10);
1294 r10 = _mm_andnot_ps(dummy_mask,r10);
1296 /* Compute parameters for interactions between i and j atoms */
1297 qq10 = _mm_mul_ps(iq1,jq0);
1299 /* EWALD ELECTROSTATICS */
1301 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1302 ewrt = _mm_mul_ps(r10,ewtabscale);
1303 ewitab = _mm_cvttps_epi32(ewrt);
1304 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1305 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1306 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1308 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1309 felec = _mm_mul_ps(_mm_mul_ps(qq10,rinv10),_mm_sub_ps(rinvsq10,felec));
1313 fscal = _mm_andnot_ps(dummy_mask,fscal);
1315 /* Calculate temporary vectorial force */
1316 tx = _mm_mul_ps(fscal,dx10);
1317 ty = _mm_mul_ps(fscal,dy10);
1318 tz = _mm_mul_ps(fscal,dz10);
1320 /* Update vectorial force */
1321 fix1 = _mm_add_ps(fix1,tx);
1322 fiy1 = _mm_add_ps(fiy1,ty);
1323 fiz1 = _mm_add_ps(fiz1,tz);
1325 fjx0 = _mm_add_ps(fjx0,tx);
1326 fjy0 = _mm_add_ps(fjy0,ty);
1327 fjz0 = _mm_add_ps(fjz0,tz);
1329 /**************************
1330 * CALCULATE INTERACTIONS *
1331 **************************/
1333 r20 = _mm_mul_ps(rsq20,rinv20);
1334 r20 = _mm_andnot_ps(dummy_mask,r20);
1336 /* Compute parameters for interactions between i and j atoms */
1337 qq20 = _mm_mul_ps(iq2,jq0);
1339 /* EWALD ELECTROSTATICS */
1341 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1342 ewrt = _mm_mul_ps(r20,ewtabscale);
1343 ewitab = _mm_cvttps_epi32(ewrt);
1344 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1345 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1346 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1348 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1349 felec = _mm_mul_ps(_mm_mul_ps(qq20,rinv20),_mm_sub_ps(rinvsq20,felec));
1353 fscal = _mm_andnot_ps(dummy_mask,fscal);
1355 /* Calculate temporary vectorial force */
1356 tx = _mm_mul_ps(fscal,dx20);
1357 ty = _mm_mul_ps(fscal,dy20);
1358 tz = _mm_mul_ps(fscal,dz20);
1360 /* Update vectorial force */
1361 fix2 = _mm_add_ps(fix2,tx);
1362 fiy2 = _mm_add_ps(fiy2,ty);
1363 fiz2 = _mm_add_ps(fiz2,tz);
1365 fjx0 = _mm_add_ps(fjx0,tx);
1366 fjy0 = _mm_add_ps(fjy0,ty);
1367 fjz0 = _mm_add_ps(fjz0,tz);
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1373 r30 = _mm_mul_ps(rsq30,rinv30);
1374 r30 = _mm_andnot_ps(dummy_mask,r30);
1376 /* Compute parameters for interactions between i and j atoms */
1377 qq30 = _mm_mul_ps(iq3,jq0);
1379 /* EWALD ELECTROSTATICS */
1381 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1382 ewrt = _mm_mul_ps(r30,ewtabscale);
1383 ewitab = _mm_cvttps_epi32(ewrt);
1384 eweps = _mm_sub_ps(ewrt,_mm_round_ps(ewrt, _MM_FROUND_FLOOR));
1385 gmx_mm_load_4pair_swizzle_ps(ewtab + gmx_mm_extract_epi32(ewitab,0),ewtab + gmx_mm_extract_epi32(ewitab,1),
1386 ewtab + gmx_mm_extract_epi32(ewitab,2),ewtab + gmx_mm_extract_epi32(ewitab,3),
1388 felec = _mm_add_ps(_mm_mul_ps( _mm_sub_ps(one,eweps),ewtabF),_mm_mul_ps(eweps,ewtabFn));
1389 felec = _mm_mul_ps(_mm_mul_ps(qq30,rinv30),_mm_sub_ps(rinvsq30,felec));
1393 fscal = _mm_andnot_ps(dummy_mask,fscal);
1395 /* Calculate temporary vectorial force */
1396 tx = _mm_mul_ps(fscal,dx30);
1397 ty = _mm_mul_ps(fscal,dy30);
1398 tz = _mm_mul_ps(fscal,dz30);
1400 /* Update vectorial force */
1401 fix3 = _mm_add_ps(fix3,tx);
1402 fiy3 = _mm_add_ps(fiy3,ty);
1403 fiz3 = _mm_add_ps(fiz3,tz);
1405 fjx0 = _mm_add_ps(fjx0,tx);
1406 fjy0 = _mm_add_ps(fjy0,ty);
1407 fjz0 = _mm_add_ps(fjz0,tz);
1409 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1410 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1411 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1412 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1414 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1416 /* Inner loop uses 160 flops */
1419 /* End of innermost loop */
1421 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1422 f+i_coord_offset,fshift+i_shift_offset);
1424 /* Increment number of inner iterations */
1425 inneriter += j_index_end - j_index_start;
1427 /* Outer loop uses 24 flops */
1430 /* Increment number of outer iterations */
1433 /* Update outer/inner flops */
1435 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*160);