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_ElecRF_VdwLJ_GeomW4P1_VF_sse4_1_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwLJ_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);
91 __m128 dummy_mask,cutoff_mask;
92 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
93 __m128 one = _mm_set1_ps(1.0);
94 __m128 two = _mm_set1_ps(2.0);
100 jindex = nlist->jindex;
102 shiftidx = nlist->shift;
104 shiftvec = fr->shift_vec[0];
105 fshift = fr->fshift[0];
106 facel = _mm_set1_ps(fr->epsfac);
107 charge = mdatoms->chargeA;
108 krf = _mm_set1_ps(fr->ic->k_rf);
109 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
110 crf = _mm_set1_ps(fr->ic->c_rf);
111 nvdwtype = fr->ntype;
113 vdwtype = mdatoms->typeA;
115 /* Setup water-specific parameters */
116 inr = nlist->iinr[0];
117 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
118 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
119 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
120 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = 0;
132 for(iidx=0;iidx<4*DIM;iidx++)
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
153 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
155 fix0 = _mm_setzero_ps();
156 fiy0 = _mm_setzero_ps();
157 fiz0 = _mm_setzero_ps();
158 fix1 = _mm_setzero_ps();
159 fiy1 = _mm_setzero_ps();
160 fiz1 = _mm_setzero_ps();
161 fix2 = _mm_setzero_ps();
162 fiy2 = _mm_setzero_ps();
163 fiz2 = _mm_setzero_ps();
164 fix3 = _mm_setzero_ps();
165 fiy3 = _mm_setzero_ps();
166 fiz3 = _mm_setzero_ps();
168 /* Reset potential sums */
169 velecsum = _mm_setzero_ps();
170 vvdwsum = _mm_setzero_ps();
172 /* Start inner kernel loop */
173 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
176 /* Get j neighbor index, and coordinate index */
181 j_coord_offsetA = DIM*jnrA;
182 j_coord_offsetB = DIM*jnrB;
183 j_coord_offsetC = DIM*jnrC;
184 j_coord_offsetD = DIM*jnrD;
186 /* load j atom coordinates */
187 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
188 x+j_coord_offsetC,x+j_coord_offsetD,
191 /* Calculate displacement vector */
192 dx00 = _mm_sub_ps(ix0,jx0);
193 dy00 = _mm_sub_ps(iy0,jy0);
194 dz00 = _mm_sub_ps(iz0,jz0);
195 dx10 = _mm_sub_ps(ix1,jx0);
196 dy10 = _mm_sub_ps(iy1,jy0);
197 dz10 = _mm_sub_ps(iz1,jz0);
198 dx20 = _mm_sub_ps(ix2,jx0);
199 dy20 = _mm_sub_ps(iy2,jy0);
200 dz20 = _mm_sub_ps(iz2,jz0);
201 dx30 = _mm_sub_ps(ix3,jx0);
202 dy30 = _mm_sub_ps(iy3,jy0);
203 dz30 = _mm_sub_ps(iz3,jz0);
205 /* Calculate squared distance and things based on it */
206 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
207 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
208 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
209 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
211 rinv10 = gmx_mm_invsqrt_ps(rsq10);
212 rinv20 = gmx_mm_invsqrt_ps(rsq20);
213 rinv30 = gmx_mm_invsqrt_ps(rsq30);
215 rinvsq00 = gmx_mm_inv_ps(rsq00);
216 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
217 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
218 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
220 /* Load parameters for j particles */
221 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
222 charge+jnrC+0,charge+jnrD+0);
223 vdwjidx0A = 2*vdwtype[jnrA+0];
224 vdwjidx0B = 2*vdwtype[jnrB+0];
225 vdwjidx0C = 2*vdwtype[jnrC+0];
226 vdwjidx0D = 2*vdwtype[jnrD+0];
228 fjx0 = _mm_setzero_ps();
229 fjy0 = _mm_setzero_ps();
230 fjz0 = _mm_setzero_ps();
232 /**************************
233 * CALCULATE INTERACTIONS *
234 **************************/
236 /* Compute parameters for interactions between i and j atoms */
237 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
238 vdwparam+vdwioffset0+vdwjidx0B,
239 vdwparam+vdwioffset0+vdwjidx0C,
240 vdwparam+vdwioffset0+vdwjidx0D,
243 /* LENNARD-JONES DISPERSION/REPULSION */
245 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
246 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
247 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
248 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
249 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
251 /* Update potential sum for this i atom from the interaction with this j atom. */
252 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
256 /* Calculate temporary vectorial force */
257 tx = _mm_mul_ps(fscal,dx00);
258 ty = _mm_mul_ps(fscal,dy00);
259 tz = _mm_mul_ps(fscal,dz00);
261 /* Update vectorial force */
262 fix0 = _mm_add_ps(fix0,tx);
263 fiy0 = _mm_add_ps(fiy0,ty);
264 fiz0 = _mm_add_ps(fiz0,tz);
266 fjx0 = _mm_add_ps(fjx0,tx);
267 fjy0 = _mm_add_ps(fjy0,ty);
268 fjz0 = _mm_add_ps(fjz0,tz);
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
274 /* Compute parameters for interactions between i and j atoms */
275 qq10 = _mm_mul_ps(iq1,jq0);
277 /* REACTION-FIELD ELECTROSTATICS */
278 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
279 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 velecsum = _mm_add_ps(velecsum,velec);
286 /* Calculate temporary vectorial force */
287 tx = _mm_mul_ps(fscal,dx10);
288 ty = _mm_mul_ps(fscal,dy10);
289 tz = _mm_mul_ps(fscal,dz10);
291 /* Update vectorial force */
292 fix1 = _mm_add_ps(fix1,tx);
293 fiy1 = _mm_add_ps(fiy1,ty);
294 fiz1 = _mm_add_ps(fiz1,tz);
296 fjx0 = _mm_add_ps(fjx0,tx);
297 fjy0 = _mm_add_ps(fjy0,ty);
298 fjz0 = _mm_add_ps(fjz0,tz);
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 /* Compute parameters for interactions between i and j atoms */
305 qq20 = _mm_mul_ps(iq2,jq0);
307 /* REACTION-FIELD ELECTROSTATICS */
308 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
309 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
311 /* Update potential sum for this i atom from the interaction with this j atom. */
312 velecsum = _mm_add_ps(velecsum,velec);
316 /* Calculate temporary vectorial force */
317 tx = _mm_mul_ps(fscal,dx20);
318 ty = _mm_mul_ps(fscal,dy20);
319 tz = _mm_mul_ps(fscal,dz20);
321 /* Update vectorial force */
322 fix2 = _mm_add_ps(fix2,tx);
323 fiy2 = _mm_add_ps(fiy2,ty);
324 fiz2 = _mm_add_ps(fiz2,tz);
326 fjx0 = _mm_add_ps(fjx0,tx);
327 fjy0 = _mm_add_ps(fjy0,ty);
328 fjz0 = _mm_add_ps(fjz0,tz);
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
334 /* Compute parameters for interactions between i and j atoms */
335 qq30 = _mm_mul_ps(iq3,jq0);
337 /* REACTION-FIELD ELECTROSTATICS */
338 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
339 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velecsum = _mm_add_ps(velecsum,velec);
346 /* Calculate temporary vectorial force */
347 tx = _mm_mul_ps(fscal,dx30);
348 ty = _mm_mul_ps(fscal,dy30);
349 tz = _mm_mul_ps(fscal,dz30);
351 /* Update vectorial force */
352 fix3 = _mm_add_ps(fix3,tx);
353 fiy3 = _mm_add_ps(fiy3,ty);
354 fiz3 = _mm_add_ps(fiz3,tz);
356 fjx0 = _mm_add_ps(fjx0,tx);
357 fjy0 = _mm_add_ps(fjy0,ty);
358 fjz0 = _mm_add_ps(fjz0,tz);
360 fjptrA = f+j_coord_offsetA;
361 fjptrB = f+j_coord_offsetB;
362 fjptrC = f+j_coord_offsetC;
363 fjptrD = f+j_coord_offsetD;
365 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
367 /* Inner loop uses 128 flops */
373 /* Get j neighbor index, and coordinate index */
374 jnrlistA = jjnr[jidx];
375 jnrlistB = jjnr[jidx+1];
376 jnrlistC = jjnr[jidx+2];
377 jnrlistD = jjnr[jidx+3];
378 /* Sign of each element will be negative for non-real atoms.
379 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
380 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
382 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
383 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
384 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
385 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
386 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
387 j_coord_offsetA = DIM*jnrA;
388 j_coord_offsetB = DIM*jnrB;
389 j_coord_offsetC = DIM*jnrC;
390 j_coord_offsetD = DIM*jnrD;
392 /* load j atom coordinates */
393 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
394 x+j_coord_offsetC,x+j_coord_offsetD,
397 /* Calculate displacement vector */
398 dx00 = _mm_sub_ps(ix0,jx0);
399 dy00 = _mm_sub_ps(iy0,jy0);
400 dz00 = _mm_sub_ps(iz0,jz0);
401 dx10 = _mm_sub_ps(ix1,jx0);
402 dy10 = _mm_sub_ps(iy1,jy0);
403 dz10 = _mm_sub_ps(iz1,jz0);
404 dx20 = _mm_sub_ps(ix2,jx0);
405 dy20 = _mm_sub_ps(iy2,jy0);
406 dz20 = _mm_sub_ps(iz2,jz0);
407 dx30 = _mm_sub_ps(ix3,jx0);
408 dy30 = _mm_sub_ps(iy3,jy0);
409 dz30 = _mm_sub_ps(iz3,jz0);
411 /* Calculate squared distance and things based on it */
412 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
413 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
414 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
415 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
417 rinv10 = gmx_mm_invsqrt_ps(rsq10);
418 rinv20 = gmx_mm_invsqrt_ps(rsq20);
419 rinv30 = gmx_mm_invsqrt_ps(rsq30);
421 rinvsq00 = gmx_mm_inv_ps(rsq00);
422 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
423 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
424 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
426 /* Load parameters for j particles */
427 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
428 charge+jnrC+0,charge+jnrD+0);
429 vdwjidx0A = 2*vdwtype[jnrA+0];
430 vdwjidx0B = 2*vdwtype[jnrB+0];
431 vdwjidx0C = 2*vdwtype[jnrC+0];
432 vdwjidx0D = 2*vdwtype[jnrD+0];
434 fjx0 = _mm_setzero_ps();
435 fjy0 = _mm_setzero_ps();
436 fjz0 = _mm_setzero_ps();
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 /* Compute parameters for interactions between i and j atoms */
443 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
444 vdwparam+vdwioffset0+vdwjidx0B,
445 vdwparam+vdwioffset0+vdwjidx0C,
446 vdwparam+vdwioffset0+vdwjidx0D,
449 /* LENNARD-JONES DISPERSION/REPULSION */
451 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
452 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
453 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
454 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
455 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
457 /* Update potential sum for this i atom from the interaction with this j atom. */
458 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
459 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
463 fscal = _mm_andnot_ps(dummy_mask,fscal);
465 /* Calculate temporary vectorial force */
466 tx = _mm_mul_ps(fscal,dx00);
467 ty = _mm_mul_ps(fscal,dy00);
468 tz = _mm_mul_ps(fscal,dz00);
470 /* Update vectorial force */
471 fix0 = _mm_add_ps(fix0,tx);
472 fiy0 = _mm_add_ps(fiy0,ty);
473 fiz0 = _mm_add_ps(fiz0,tz);
475 fjx0 = _mm_add_ps(fjx0,tx);
476 fjy0 = _mm_add_ps(fjy0,ty);
477 fjz0 = _mm_add_ps(fjz0,tz);
479 /**************************
480 * CALCULATE INTERACTIONS *
481 **************************/
483 /* Compute parameters for interactions between i and j atoms */
484 qq10 = _mm_mul_ps(iq1,jq0);
486 /* REACTION-FIELD ELECTROSTATICS */
487 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
488 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
490 /* Update potential sum for this i atom from the interaction with this j atom. */
491 velec = _mm_andnot_ps(dummy_mask,velec);
492 velecsum = _mm_add_ps(velecsum,velec);
496 fscal = _mm_andnot_ps(dummy_mask,fscal);
498 /* Calculate temporary vectorial force */
499 tx = _mm_mul_ps(fscal,dx10);
500 ty = _mm_mul_ps(fscal,dy10);
501 tz = _mm_mul_ps(fscal,dz10);
503 /* Update vectorial force */
504 fix1 = _mm_add_ps(fix1,tx);
505 fiy1 = _mm_add_ps(fiy1,ty);
506 fiz1 = _mm_add_ps(fiz1,tz);
508 fjx0 = _mm_add_ps(fjx0,tx);
509 fjy0 = _mm_add_ps(fjy0,ty);
510 fjz0 = _mm_add_ps(fjz0,tz);
512 /**************************
513 * CALCULATE INTERACTIONS *
514 **************************/
516 /* Compute parameters for interactions between i and j atoms */
517 qq20 = _mm_mul_ps(iq2,jq0);
519 /* REACTION-FIELD ELECTROSTATICS */
520 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
521 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
523 /* Update potential sum for this i atom from the interaction with this j atom. */
524 velec = _mm_andnot_ps(dummy_mask,velec);
525 velecsum = _mm_add_ps(velecsum,velec);
529 fscal = _mm_andnot_ps(dummy_mask,fscal);
531 /* Calculate temporary vectorial force */
532 tx = _mm_mul_ps(fscal,dx20);
533 ty = _mm_mul_ps(fscal,dy20);
534 tz = _mm_mul_ps(fscal,dz20);
536 /* Update vectorial force */
537 fix2 = _mm_add_ps(fix2,tx);
538 fiy2 = _mm_add_ps(fiy2,ty);
539 fiz2 = _mm_add_ps(fiz2,tz);
541 fjx0 = _mm_add_ps(fjx0,tx);
542 fjy0 = _mm_add_ps(fjy0,ty);
543 fjz0 = _mm_add_ps(fjz0,tz);
545 /**************************
546 * CALCULATE INTERACTIONS *
547 **************************/
549 /* Compute parameters for interactions between i and j atoms */
550 qq30 = _mm_mul_ps(iq3,jq0);
552 /* REACTION-FIELD ELECTROSTATICS */
553 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
554 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_andnot_ps(dummy_mask,velec);
558 velecsum = _mm_add_ps(velecsum,velec);
562 fscal = _mm_andnot_ps(dummy_mask,fscal);
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_ps(fscal,dx30);
566 ty = _mm_mul_ps(fscal,dy30);
567 tz = _mm_mul_ps(fscal,dz30);
569 /* Update vectorial force */
570 fix3 = _mm_add_ps(fix3,tx);
571 fiy3 = _mm_add_ps(fiy3,ty);
572 fiz3 = _mm_add_ps(fiz3,tz);
574 fjx0 = _mm_add_ps(fjx0,tx);
575 fjy0 = _mm_add_ps(fjy0,ty);
576 fjz0 = _mm_add_ps(fjz0,tz);
578 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
579 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
580 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
581 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
583 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
585 /* Inner loop uses 128 flops */
588 /* End of innermost loop */
590 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
591 f+i_coord_offset,fshift+i_shift_offset);
594 /* Update potential energies */
595 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
596 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
598 /* Increment number of inner iterations */
599 inneriter += j_index_end - j_index_start;
601 /* Outer loop uses 26 flops */
604 /* Increment number of outer iterations */
607 /* Update outer/inner flops */
609 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*128);
612 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse4_1_single
613 * Electrostatics interaction: ReactionField
614 * VdW interaction: LennardJones
615 * Geometry: Water4-Particle
616 * Calculate force/pot: Force
619 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse4_1_single
620 (t_nblist * gmx_restrict nlist,
621 rvec * gmx_restrict xx,
622 rvec * gmx_restrict ff,
623 t_forcerec * gmx_restrict fr,
624 t_mdatoms * gmx_restrict mdatoms,
625 nb_kernel_data_t * gmx_restrict kernel_data,
626 t_nrnb * gmx_restrict nrnb)
628 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
629 * just 0 for non-waters.
630 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
631 * jnr indices corresponding to data put in the four positions in the SIMD register.
633 int i_shift_offset,i_coord_offset,outeriter,inneriter;
634 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
635 int jnrA,jnrB,jnrC,jnrD;
636 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
637 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
638 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
640 real *shiftvec,*fshift,*x,*f;
641 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
643 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
645 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
647 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
649 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
651 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
652 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
653 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
654 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
655 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
656 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
657 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
658 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
661 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
664 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
665 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
666 __m128 dummy_mask,cutoff_mask;
667 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
668 __m128 one = _mm_set1_ps(1.0);
669 __m128 two = _mm_set1_ps(2.0);
675 jindex = nlist->jindex;
677 shiftidx = nlist->shift;
679 shiftvec = fr->shift_vec[0];
680 fshift = fr->fshift[0];
681 facel = _mm_set1_ps(fr->epsfac);
682 charge = mdatoms->chargeA;
683 krf = _mm_set1_ps(fr->ic->k_rf);
684 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
685 crf = _mm_set1_ps(fr->ic->c_rf);
686 nvdwtype = fr->ntype;
688 vdwtype = mdatoms->typeA;
690 /* Setup water-specific parameters */
691 inr = nlist->iinr[0];
692 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
693 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
694 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
695 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
697 /* Avoid stupid compiler warnings */
698 jnrA = jnrB = jnrC = jnrD = 0;
707 for(iidx=0;iidx<4*DIM;iidx++)
712 /* Start outer loop over neighborlists */
713 for(iidx=0; iidx<nri; iidx++)
715 /* Load shift vector for this list */
716 i_shift_offset = DIM*shiftidx[iidx];
718 /* Load limits for loop over neighbors */
719 j_index_start = jindex[iidx];
720 j_index_end = jindex[iidx+1];
722 /* Get outer coordinate index */
724 i_coord_offset = DIM*inr;
726 /* Load i particle coords and add shift vector */
727 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
728 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
730 fix0 = _mm_setzero_ps();
731 fiy0 = _mm_setzero_ps();
732 fiz0 = _mm_setzero_ps();
733 fix1 = _mm_setzero_ps();
734 fiy1 = _mm_setzero_ps();
735 fiz1 = _mm_setzero_ps();
736 fix2 = _mm_setzero_ps();
737 fiy2 = _mm_setzero_ps();
738 fiz2 = _mm_setzero_ps();
739 fix3 = _mm_setzero_ps();
740 fiy3 = _mm_setzero_ps();
741 fiz3 = _mm_setzero_ps();
743 /* Start inner kernel loop */
744 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
747 /* Get j neighbor index, and coordinate index */
752 j_coord_offsetA = DIM*jnrA;
753 j_coord_offsetB = DIM*jnrB;
754 j_coord_offsetC = DIM*jnrC;
755 j_coord_offsetD = DIM*jnrD;
757 /* load j atom coordinates */
758 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
759 x+j_coord_offsetC,x+j_coord_offsetD,
762 /* Calculate displacement vector */
763 dx00 = _mm_sub_ps(ix0,jx0);
764 dy00 = _mm_sub_ps(iy0,jy0);
765 dz00 = _mm_sub_ps(iz0,jz0);
766 dx10 = _mm_sub_ps(ix1,jx0);
767 dy10 = _mm_sub_ps(iy1,jy0);
768 dz10 = _mm_sub_ps(iz1,jz0);
769 dx20 = _mm_sub_ps(ix2,jx0);
770 dy20 = _mm_sub_ps(iy2,jy0);
771 dz20 = _mm_sub_ps(iz2,jz0);
772 dx30 = _mm_sub_ps(ix3,jx0);
773 dy30 = _mm_sub_ps(iy3,jy0);
774 dz30 = _mm_sub_ps(iz3,jz0);
776 /* Calculate squared distance and things based on it */
777 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
778 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
779 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
780 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
782 rinv10 = gmx_mm_invsqrt_ps(rsq10);
783 rinv20 = gmx_mm_invsqrt_ps(rsq20);
784 rinv30 = gmx_mm_invsqrt_ps(rsq30);
786 rinvsq00 = gmx_mm_inv_ps(rsq00);
787 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
788 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
789 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
791 /* Load parameters for j particles */
792 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
793 charge+jnrC+0,charge+jnrD+0);
794 vdwjidx0A = 2*vdwtype[jnrA+0];
795 vdwjidx0B = 2*vdwtype[jnrB+0];
796 vdwjidx0C = 2*vdwtype[jnrC+0];
797 vdwjidx0D = 2*vdwtype[jnrD+0];
799 fjx0 = _mm_setzero_ps();
800 fjy0 = _mm_setzero_ps();
801 fjz0 = _mm_setzero_ps();
803 /**************************
804 * CALCULATE INTERACTIONS *
805 **************************/
807 /* Compute parameters for interactions between i and j atoms */
808 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
809 vdwparam+vdwioffset0+vdwjidx0B,
810 vdwparam+vdwioffset0+vdwjidx0C,
811 vdwparam+vdwioffset0+vdwjidx0D,
814 /* LENNARD-JONES DISPERSION/REPULSION */
816 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
817 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
821 /* Calculate temporary vectorial force */
822 tx = _mm_mul_ps(fscal,dx00);
823 ty = _mm_mul_ps(fscal,dy00);
824 tz = _mm_mul_ps(fscal,dz00);
826 /* Update vectorial force */
827 fix0 = _mm_add_ps(fix0,tx);
828 fiy0 = _mm_add_ps(fiy0,ty);
829 fiz0 = _mm_add_ps(fiz0,tz);
831 fjx0 = _mm_add_ps(fjx0,tx);
832 fjy0 = _mm_add_ps(fjy0,ty);
833 fjz0 = _mm_add_ps(fjz0,tz);
835 /**************************
836 * CALCULATE INTERACTIONS *
837 **************************/
839 /* Compute parameters for interactions between i and j atoms */
840 qq10 = _mm_mul_ps(iq1,jq0);
842 /* REACTION-FIELD ELECTROSTATICS */
843 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
847 /* Calculate temporary vectorial force */
848 tx = _mm_mul_ps(fscal,dx10);
849 ty = _mm_mul_ps(fscal,dy10);
850 tz = _mm_mul_ps(fscal,dz10);
852 /* Update vectorial force */
853 fix1 = _mm_add_ps(fix1,tx);
854 fiy1 = _mm_add_ps(fiy1,ty);
855 fiz1 = _mm_add_ps(fiz1,tz);
857 fjx0 = _mm_add_ps(fjx0,tx);
858 fjy0 = _mm_add_ps(fjy0,ty);
859 fjz0 = _mm_add_ps(fjz0,tz);
861 /**************************
862 * CALCULATE INTERACTIONS *
863 **************************/
865 /* Compute parameters for interactions between i and j atoms */
866 qq20 = _mm_mul_ps(iq2,jq0);
868 /* REACTION-FIELD ELECTROSTATICS */
869 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
873 /* Calculate temporary vectorial force */
874 tx = _mm_mul_ps(fscal,dx20);
875 ty = _mm_mul_ps(fscal,dy20);
876 tz = _mm_mul_ps(fscal,dz20);
878 /* Update vectorial force */
879 fix2 = _mm_add_ps(fix2,tx);
880 fiy2 = _mm_add_ps(fiy2,ty);
881 fiz2 = _mm_add_ps(fiz2,tz);
883 fjx0 = _mm_add_ps(fjx0,tx);
884 fjy0 = _mm_add_ps(fjy0,ty);
885 fjz0 = _mm_add_ps(fjz0,tz);
887 /**************************
888 * CALCULATE INTERACTIONS *
889 **************************/
891 /* Compute parameters for interactions between i and j atoms */
892 qq30 = _mm_mul_ps(iq3,jq0);
894 /* REACTION-FIELD ELECTROSTATICS */
895 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
899 /* Calculate temporary vectorial force */
900 tx = _mm_mul_ps(fscal,dx30);
901 ty = _mm_mul_ps(fscal,dy30);
902 tz = _mm_mul_ps(fscal,dz30);
904 /* Update vectorial force */
905 fix3 = _mm_add_ps(fix3,tx);
906 fiy3 = _mm_add_ps(fiy3,ty);
907 fiz3 = _mm_add_ps(fiz3,tz);
909 fjx0 = _mm_add_ps(fjx0,tx);
910 fjy0 = _mm_add_ps(fjy0,ty);
911 fjz0 = _mm_add_ps(fjz0,tz);
913 fjptrA = f+j_coord_offsetA;
914 fjptrB = f+j_coord_offsetB;
915 fjptrC = f+j_coord_offsetC;
916 fjptrD = f+j_coord_offsetD;
918 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
920 /* Inner loop uses 108 flops */
926 /* Get j neighbor index, and coordinate index */
927 jnrlistA = jjnr[jidx];
928 jnrlistB = jjnr[jidx+1];
929 jnrlistC = jjnr[jidx+2];
930 jnrlistD = jjnr[jidx+3];
931 /* Sign of each element will be negative for non-real atoms.
932 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
933 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
935 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
936 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
937 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
938 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
939 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
940 j_coord_offsetA = DIM*jnrA;
941 j_coord_offsetB = DIM*jnrB;
942 j_coord_offsetC = DIM*jnrC;
943 j_coord_offsetD = DIM*jnrD;
945 /* load j atom coordinates */
946 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
947 x+j_coord_offsetC,x+j_coord_offsetD,
950 /* Calculate displacement vector */
951 dx00 = _mm_sub_ps(ix0,jx0);
952 dy00 = _mm_sub_ps(iy0,jy0);
953 dz00 = _mm_sub_ps(iz0,jz0);
954 dx10 = _mm_sub_ps(ix1,jx0);
955 dy10 = _mm_sub_ps(iy1,jy0);
956 dz10 = _mm_sub_ps(iz1,jz0);
957 dx20 = _mm_sub_ps(ix2,jx0);
958 dy20 = _mm_sub_ps(iy2,jy0);
959 dz20 = _mm_sub_ps(iz2,jz0);
960 dx30 = _mm_sub_ps(ix3,jx0);
961 dy30 = _mm_sub_ps(iy3,jy0);
962 dz30 = _mm_sub_ps(iz3,jz0);
964 /* Calculate squared distance and things based on it */
965 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
966 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
967 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
968 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
970 rinv10 = gmx_mm_invsqrt_ps(rsq10);
971 rinv20 = gmx_mm_invsqrt_ps(rsq20);
972 rinv30 = gmx_mm_invsqrt_ps(rsq30);
974 rinvsq00 = gmx_mm_inv_ps(rsq00);
975 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
976 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
977 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
979 /* Load parameters for j particles */
980 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
981 charge+jnrC+0,charge+jnrD+0);
982 vdwjidx0A = 2*vdwtype[jnrA+0];
983 vdwjidx0B = 2*vdwtype[jnrB+0];
984 vdwjidx0C = 2*vdwtype[jnrC+0];
985 vdwjidx0D = 2*vdwtype[jnrD+0];
987 fjx0 = _mm_setzero_ps();
988 fjy0 = _mm_setzero_ps();
989 fjz0 = _mm_setzero_ps();
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
995 /* Compute parameters for interactions between i and j atoms */
996 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
997 vdwparam+vdwioffset0+vdwjidx0B,
998 vdwparam+vdwioffset0+vdwjidx0C,
999 vdwparam+vdwioffset0+vdwjidx0D,
1002 /* LENNARD-JONES DISPERSION/REPULSION */
1004 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1005 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1009 fscal = _mm_andnot_ps(dummy_mask,fscal);
1011 /* Calculate temporary vectorial force */
1012 tx = _mm_mul_ps(fscal,dx00);
1013 ty = _mm_mul_ps(fscal,dy00);
1014 tz = _mm_mul_ps(fscal,dz00);
1016 /* Update vectorial force */
1017 fix0 = _mm_add_ps(fix0,tx);
1018 fiy0 = _mm_add_ps(fiy0,ty);
1019 fiz0 = _mm_add_ps(fiz0,tz);
1021 fjx0 = _mm_add_ps(fjx0,tx);
1022 fjy0 = _mm_add_ps(fjy0,ty);
1023 fjz0 = _mm_add_ps(fjz0,tz);
1025 /**************************
1026 * CALCULATE INTERACTIONS *
1027 **************************/
1029 /* Compute parameters for interactions between i and j atoms */
1030 qq10 = _mm_mul_ps(iq1,jq0);
1032 /* REACTION-FIELD ELECTROSTATICS */
1033 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1037 fscal = _mm_andnot_ps(dummy_mask,fscal);
1039 /* Calculate temporary vectorial force */
1040 tx = _mm_mul_ps(fscal,dx10);
1041 ty = _mm_mul_ps(fscal,dy10);
1042 tz = _mm_mul_ps(fscal,dz10);
1044 /* Update vectorial force */
1045 fix1 = _mm_add_ps(fix1,tx);
1046 fiy1 = _mm_add_ps(fiy1,ty);
1047 fiz1 = _mm_add_ps(fiz1,tz);
1049 fjx0 = _mm_add_ps(fjx0,tx);
1050 fjy0 = _mm_add_ps(fjy0,ty);
1051 fjz0 = _mm_add_ps(fjz0,tz);
1053 /**************************
1054 * CALCULATE INTERACTIONS *
1055 **************************/
1057 /* Compute parameters for interactions between i and j atoms */
1058 qq20 = _mm_mul_ps(iq2,jq0);
1060 /* REACTION-FIELD ELECTROSTATICS */
1061 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1065 fscal = _mm_andnot_ps(dummy_mask,fscal);
1067 /* Calculate temporary vectorial force */
1068 tx = _mm_mul_ps(fscal,dx20);
1069 ty = _mm_mul_ps(fscal,dy20);
1070 tz = _mm_mul_ps(fscal,dz20);
1072 /* Update vectorial force */
1073 fix2 = _mm_add_ps(fix2,tx);
1074 fiy2 = _mm_add_ps(fiy2,ty);
1075 fiz2 = _mm_add_ps(fiz2,tz);
1077 fjx0 = _mm_add_ps(fjx0,tx);
1078 fjy0 = _mm_add_ps(fjy0,ty);
1079 fjz0 = _mm_add_ps(fjz0,tz);
1081 /**************************
1082 * CALCULATE INTERACTIONS *
1083 **************************/
1085 /* Compute parameters for interactions between i and j atoms */
1086 qq30 = _mm_mul_ps(iq3,jq0);
1088 /* REACTION-FIELD ELECTROSTATICS */
1089 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1093 fscal = _mm_andnot_ps(dummy_mask,fscal);
1095 /* Calculate temporary vectorial force */
1096 tx = _mm_mul_ps(fscal,dx30);
1097 ty = _mm_mul_ps(fscal,dy30);
1098 tz = _mm_mul_ps(fscal,dz30);
1100 /* Update vectorial force */
1101 fix3 = _mm_add_ps(fix3,tx);
1102 fiy3 = _mm_add_ps(fiy3,ty);
1103 fiz3 = _mm_add_ps(fiz3,tz);
1105 fjx0 = _mm_add_ps(fjx0,tx);
1106 fjy0 = _mm_add_ps(fjy0,ty);
1107 fjz0 = _mm_add_ps(fjz0,tz);
1109 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1110 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1111 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1112 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1114 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1116 /* Inner loop uses 108 flops */
1119 /* End of innermost loop */
1121 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1122 f+i_coord_offset,fshift+i_shift_offset);
1124 /* Increment number of inner iterations */
1125 inneriter += j_index_end - j_index_start;
1127 /* Outer loop uses 24 flops */
1130 /* Increment number of outer iterations */
1133 /* Update outer/inner flops */
1135 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*108);