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_ElecRFCut_VdwLJSh_GeomW3P1_VF_sse4_1_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_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;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
78 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
79 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
87 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
88 __m128 dummy_mask,cutoff_mask;
89 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
90 __m128 one = _mm_set1_ps(1.0);
91 __m128 two = _mm_set1_ps(2.0);
97 jindex = nlist->jindex;
99 shiftidx = nlist->shift;
101 shiftvec = fr->shift_vec[0];
102 fshift = fr->fshift[0];
103 facel = _mm_set1_ps(fr->epsfac);
104 charge = mdatoms->chargeA;
105 krf = _mm_set1_ps(fr->ic->k_rf);
106 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
107 crf = _mm_set1_ps(fr->ic->c_rf);
108 nvdwtype = fr->ntype;
110 vdwtype = mdatoms->typeA;
112 /* Setup water-specific parameters */
113 inr = nlist->iinr[0];
114 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
115 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
116 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
117 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
119 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
120 rcutoff_scalar = fr->rcoulomb;
121 rcutoff = _mm_set1_ps(rcutoff_scalar);
122 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
124 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
125 rvdw = _mm_set1_ps(fr->rvdw);
127 /* Avoid stupid compiler warnings */
128 jnrA = jnrB = jnrC = jnrD = 0;
137 for(iidx=0;iidx<4*DIM;iidx++)
142 /* Start outer loop over neighborlists */
143 for(iidx=0; iidx<nri; iidx++)
145 /* Load shift vector for this list */
146 i_shift_offset = DIM*shiftidx[iidx];
148 /* Load limits for loop over neighbors */
149 j_index_start = jindex[iidx];
150 j_index_end = jindex[iidx+1];
152 /* Get outer coordinate index */
154 i_coord_offset = DIM*inr;
156 /* Load i particle coords and add shift vector */
157 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
158 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
160 fix0 = _mm_setzero_ps();
161 fiy0 = _mm_setzero_ps();
162 fiz0 = _mm_setzero_ps();
163 fix1 = _mm_setzero_ps();
164 fiy1 = _mm_setzero_ps();
165 fiz1 = _mm_setzero_ps();
166 fix2 = _mm_setzero_ps();
167 fiy2 = _mm_setzero_ps();
168 fiz2 = _mm_setzero_ps();
170 /* Reset potential sums */
171 velecsum = _mm_setzero_ps();
172 vvdwsum = _mm_setzero_ps();
174 /* Start inner kernel loop */
175 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
178 /* Get j neighbor index, and coordinate index */
183 j_coord_offsetA = DIM*jnrA;
184 j_coord_offsetB = DIM*jnrB;
185 j_coord_offsetC = DIM*jnrC;
186 j_coord_offsetD = DIM*jnrD;
188 /* load j atom coordinates */
189 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
190 x+j_coord_offsetC,x+j_coord_offsetD,
193 /* Calculate displacement vector */
194 dx00 = _mm_sub_ps(ix0,jx0);
195 dy00 = _mm_sub_ps(iy0,jy0);
196 dz00 = _mm_sub_ps(iz0,jz0);
197 dx10 = _mm_sub_ps(ix1,jx0);
198 dy10 = _mm_sub_ps(iy1,jy0);
199 dz10 = _mm_sub_ps(iz1,jz0);
200 dx20 = _mm_sub_ps(ix2,jx0);
201 dy20 = _mm_sub_ps(iy2,jy0);
202 dz20 = _mm_sub_ps(iz2,jz0);
204 /* Calculate squared distance and things based on it */
205 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
206 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
207 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
209 rinv00 = gmx_mm_invsqrt_ps(rsq00);
210 rinv10 = gmx_mm_invsqrt_ps(rsq10);
211 rinv20 = gmx_mm_invsqrt_ps(rsq20);
213 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
214 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
215 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
219 charge+jnrC+0,charge+jnrD+0);
220 vdwjidx0A = 2*vdwtype[jnrA+0];
221 vdwjidx0B = 2*vdwtype[jnrB+0];
222 vdwjidx0C = 2*vdwtype[jnrC+0];
223 vdwjidx0D = 2*vdwtype[jnrD+0];
225 /**************************
226 * CALCULATE INTERACTIONS *
227 **************************/
229 if (gmx_mm_any_lt(rsq00,rcutoff2))
232 /* Compute parameters for interactions between i and j atoms */
233 qq00 = _mm_mul_ps(iq0,jq0);
234 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
235 vdwparam+vdwioffset0+vdwjidx0B,
236 vdwparam+vdwioffset0+vdwjidx0C,
237 vdwparam+vdwioffset0+vdwjidx0D,
240 /* REACTION-FIELD ELECTROSTATICS */
241 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
242 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
244 /* LENNARD-JONES DISPERSION/REPULSION */
246 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
247 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
248 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
249 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
250 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
251 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
253 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
255 /* Update potential sum for this i atom from the interaction with this j atom. */
256 velec = _mm_and_ps(velec,cutoff_mask);
257 velecsum = _mm_add_ps(velecsum,velec);
258 vvdw = _mm_and_ps(vvdw,cutoff_mask);
259 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
261 fscal = _mm_add_ps(felec,fvdw);
263 fscal = _mm_and_ps(fscal,cutoff_mask);
265 /* Calculate temporary vectorial force */
266 tx = _mm_mul_ps(fscal,dx00);
267 ty = _mm_mul_ps(fscal,dy00);
268 tz = _mm_mul_ps(fscal,dz00);
270 /* Update vectorial force */
271 fix0 = _mm_add_ps(fix0,tx);
272 fiy0 = _mm_add_ps(fiy0,ty);
273 fiz0 = _mm_add_ps(fiz0,tz);
275 fjptrA = f+j_coord_offsetA;
276 fjptrB = f+j_coord_offsetB;
277 fjptrC = f+j_coord_offsetC;
278 fjptrD = f+j_coord_offsetD;
279 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
283 /**************************
284 * CALCULATE INTERACTIONS *
285 **************************/
287 if (gmx_mm_any_lt(rsq10,rcutoff2))
290 /* Compute parameters for interactions between i and j atoms */
291 qq10 = _mm_mul_ps(iq1,jq0);
293 /* REACTION-FIELD ELECTROSTATICS */
294 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
295 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
297 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 velec = _mm_and_ps(velec,cutoff_mask);
301 velecsum = _mm_add_ps(velecsum,velec);
305 fscal = _mm_and_ps(fscal,cutoff_mask);
307 /* Calculate temporary vectorial force */
308 tx = _mm_mul_ps(fscal,dx10);
309 ty = _mm_mul_ps(fscal,dy10);
310 tz = _mm_mul_ps(fscal,dz10);
312 /* Update vectorial force */
313 fix1 = _mm_add_ps(fix1,tx);
314 fiy1 = _mm_add_ps(fiy1,ty);
315 fiz1 = _mm_add_ps(fiz1,tz);
317 fjptrA = f+j_coord_offsetA;
318 fjptrB = f+j_coord_offsetB;
319 fjptrC = f+j_coord_offsetC;
320 fjptrD = f+j_coord_offsetD;
321 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 if (gmx_mm_any_lt(rsq20,rcutoff2))
332 /* Compute parameters for interactions between i and j atoms */
333 qq20 = _mm_mul_ps(iq2,jq0);
335 /* REACTION-FIELD ELECTROSTATICS */
336 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
337 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
339 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velec = _mm_and_ps(velec,cutoff_mask);
343 velecsum = _mm_add_ps(velecsum,velec);
347 fscal = _mm_and_ps(fscal,cutoff_mask);
349 /* Calculate temporary vectorial force */
350 tx = _mm_mul_ps(fscal,dx20);
351 ty = _mm_mul_ps(fscal,dy20);
352 tz = _mm_mul_ps(fscal,dz20);
354 /* Update vectorial force */
355 fix2 = _mm_add_ps(fix2,tx);
356 fiy2 = _mm_add_ps(fiy2,ty);
357 fiz2 = _mm_add_ps(fiz2,tz);
359 fjptrA = f+j_coord_offsetA;
360 fjptrB = f+j_coord_offsetB;
361 fjptrC = f+j_coord_offsetC;
362 fjptrD = f+j_coord_offsetD;
363 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
367 /* Inner loop uses 126 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);
408 /* Calculate squared distance and things based on it */
409 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
410 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
411 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
413 rinv00 = gmx_mm_invsqrt_ps(rsq00);
414 rinv10 = gmx_mm_invsqrt_ps(rsq10);
415 rinv20 = gmx_mm_invsqrt_ps(rsq20);
417 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
418 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
419 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
421 /* Load parameters for j particles */
422 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
423 charge+jnrC+0,charge+jnrD+0);
424 vdwjidx0A = 2*vdwtype[jnrA+0];
425 vdwjidx0B = 2*vdwtype[jnrB+0];
426 vdwjidx0C = 2*vdwtype[jnrC+0];
427 vdwjidx0D = 2*vdwtype[jnrD+0];
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 if (gmx_mm_any_lt(rsq00,rcutoff2))
436 /* Compute parameters for interactions between i and j atoms */
437 qq00 = _mm_mul_ps(iq0,jq0);
438 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
439 vdwparam+vdwioffset0+vdwjidx0B,
440 vdwparam+vdwioffset0+vdwjidx0C,
441 vdwparam+vdwioffset0+vdwjidx0D,
444 /* REACTION-FIELD ELECTROSTATICS */
445 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
446 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
448 /* LENNARD-JONES DISPERSION/REPULSION */
450 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
451 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
452 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
453 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
454 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
455 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
457 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
459 /* Update potential sum for this i atom from the interaction with this j atom. */
460 velec = _mm_and_ps(velec,cutoff_mask);
461 velec = _mm_andnot_ps(dummy_mask,velec);
462 velecsum = _mm_add_ps(velecsum,velec);
463 vvdw = _mm_and_ps(vvdw,cutoff_mask);
464 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
465 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
467 fscal = _mm_add_ps(felec,fvdw);
469 fscal = _mm_and_ps(fscal,cutoff_mask);
471 fscal = _mm_andnot_ps(dummy_mask,fscal);
473 /* Calculate temporary vectorial force */
474 tx = _mm_mul_ps(fscal,dx00);
475 ty = _mm_mul_ps(fscal,dy00);
476 tz = _mm_mul_ps(fscal,dz00);
478 /* Update vectorial force */
479 fix0 = _mm_add_ps(fix0,tx);
480 fiy0 = _mm_add_ps(fiy0,ty);
481 fiz0 = _mm_add_ps(fiz0,tz);
483 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
484 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
485 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
486 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
487 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
491 /**************************
492 * CALCULATE INTERACTIONS *
493 **************************/
495 if (gmx_mm_any_lt(rsq10,rcutoff2))
498 /* Compute parameters for interactions between i and j atoms */
499 qq10 = _mm_mul_ps(iq1,jq0);
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
503 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
505 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 velec = _mm_and_ps(velec,cutoff_mask);
509 velec = _mm_andnot_ps(dummy_mask,velec);
510 velecsum = _mm_add_ps(velecsum,velec);
514 fscal = _mm_and_ps(fscal,cutoff_mask);
516 fscal = _mm_andnot_ps(dummy_mask,fscal);
518 /* Calculate temporary vectorial force */
519 tx = _mm_mul_ps(fscal,dx10);
520 ty = _mm_mul_ps(fscal,dy10);
521 tz = _mm_mul_ps(fscal,dz10);
523 /* Update vectorial force */
524 fix1 = _mm_add_ps(fix1,tx);
525 fiy1 = _mm_add_ps(fiy1,ty);
526 fiz1 = _mm_add_ps(fiz1,tz);
528 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
529 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
530 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
531 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
532 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 if (gmx_mm_any_lt(rsq20,rcutoff2))
543 /* Compute parameters for interactions between i and j atoms */
544 qq20 = _mm_mul_ps(iq2,jq0);
546 /* REACTION-FIELD ELECTROSTATICS */
547 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
548 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
550 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
552 /* Update potential sum for this i atom from the interaction with this j atom. */
553 velec = _mm_and_ps(velec,cutoff_mask);
554 velec = _mm_andnot_ps(dummy_mask,velec);
555 velecsum = _mm_add_ps(velecsum,velec);
559 fscal = _mm_and_ps(fscal,cutoff_mask);
561 fscal = _mm_andnot_ps(dummy_mask,fscal);
563 /* Calculate temporary vectorial force */
564 tx = _mm_mul_ps(fscal,dx20);
565 ty = _mm_mul_ps(fscal,dy20);
566 tz = _mm_mul_ps(fscal,dz20);
568 /* Update vectorial force */
569 fix2 = _mm_add_ps(fix2,tx);
570 fiy2 = _mm_add_ps(fiy2,ty);
571 fiz2 = _mm_add_ps(fiz2,tz);
573 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
574 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
575 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
576 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
577 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
581 /* Inner loop uses 126 flops */
584 /* End of innermost loop */
586 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
587 f+i_coord_offset,fshift+i_shift_offset);
590 /* Update potential energies */
591 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
592 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
594 /* Increment number of inner iterations */
595 inneriter += j_index_end - j_index_start;
597 /* Outer loop uses 20 flops */
600 /* Increment number of outer iterations */
603 /* Update outer/inner flops */
605 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*126);
608 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_single
609 * Electrostatics interaction: ReactionField
610 * VdW interaction: LennardJones
611 * Geometry: Water3-Particle
612 * Calculate force/pot: Force
615 nb_kernel_ElecRFCut_VdwLJSh_GeomW3P1_F_sse4_1_single
616 (t_nblist * gmx_restrict nlist,
617 rvec * gmx_restrict xx,
618 rvec * gmx_restrict ff,
619 t_forcerec * gmx_restrict fr,
620 t_mdatoms * gmx_restrict mdatoms,
621 nb_kernel_data_t * gmx_restrict kernel_data,
622 t_nrnb * gmx_restrict nrnb)
624 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
625 * just 0 for non-waters.
626 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
627 * jnr indices corresponding to data put in the four positions in the SIMD register.
629 int i_shift_offset,i_coord_offset,outeriter,inneriter;
630 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
631 int jnrA,jnrB,jnrC,jnrD;
632 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
633 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
634 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
636 real *shiftvec,*fshift,*x,*f;
637 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
639 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
641 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
643 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
645 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
646 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
647 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
648 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
649 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
650 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
651 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
654 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
657 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
658 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
659 __m128 dummy_mask,cutoff_mask;
660 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
661 __m128 one = _mm_set1_ps(1.0);
662 __m128 two = _mm_set1_ps(2.0);
668 jindex = nlist->jindex;
670 shiftidx = nlist->shift;
672 shiftvec = fr->shift_vec[0];
673 fshift = fr->fshift[0];
674 facel = _mm_set1_ps(fr->epsfac);
675 charge = mdatoms->chargeA;
676 krf = _mm_set1_ps(fr->ic->k_rf);
677 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
678 crf = _mm_set1_ps(fr->ic->c_rf);
679 nvdwtype = fr->ntype;
681 vdwtype = mdatoms->typeA;
683 /* Setup water-specific parameters */
684 inr = nlist->iinr[0];
685 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
686 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
687 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
688 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
690 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
691 rcutoff_scalar = fr->rcoulomb;
692 rcutoff = _mm_set1_ps(rcutoff_scalar);
693 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
695 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
696 rvdw = _mm_set1_ps(fr->rvdw);
698 /* Avoid stupid compiler warnings */
699 jnrA = jnrB = jnrC = jnrD = 0;
708 for(iidx=0;iidx<4*DIM;iidx++)
713 /* Start outer loop over neighborlists */
714 for(iidx=0; iidx<nri; iidx++)
716 /* Load shift vector for this list */
717 i_shift_offset = DIM*shiftidx[iidx];
719 /* Load limits for loop over neighbors */
720 j_index_start = jindex[iidx];
721 j_index_end = jindex[iidx+1];
723 /* Get outer coordinate index */
725 i_coord_offset = DIM*inr;
727 /* Load i particle coords and add shift vector */
728 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
729 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
731 fix0 = _mm_setzero_ps();
732 fiy0 = _mm_setzero_ps();
733 fiz0 = _mm_setzero_ps();
734 fix1 = _mm_setzero_ps();
735 fiy1 = _mm_setzero_ps();
736 fiz1 = _mm_setzero_ps();
737 fix2 = _mm_setzero_ps();
738 fiy2 = _mm_setzero_ps();
739 fiz2 = _mm_setzero_ps();
741 /* Start inner kernel loop */
742 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
745 /* Get j neighbor index, and coordinate index */
750 j_coord_offsetA = DIM*jnrA;
751 j_coord_offsetB = DIM*jnrB;
752 j_coord_offsetC = DIM*jnrC;
753 j_coord_offsetD = DIM*jnrD;
755 /* load j atom coordinates */
756 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
757 x+j_coord_offsetC,x+j_coord_offsetD,
760 /* Calculate displacement vector */
761 dx00 = _mm_sub_ps(ix0,jx0);
762 dy00 = _mm_sub_ps(iy0,jy0);
763 dz00 = _mm_sub_ps(iz0,jz0);
764 dx10 = _mm_sub_ps(ix1,jx0);
765 dy10 = _mm_sub_ps(iy1,jy0);
766 dz10 = _mm_sub_ps(iz1,jz0);
767 dx20 = _mm_sub_ps(ix2,jx0);
768 dy20 = _mm_sub_ps(iy2,jy0);
769 dz20 = _mm_sub_ps(iz2,jz0);
771 /* Calculate squared distance and things based on it */
772 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
773 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
774 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
776 rinv00 = gmx_mm_invsqrt_ps(rsq00);
777 rinv10 = gmx_mm_invsqrt_ps(rsq10);
778 rinv20 = gmx_mm_invsqrt_ps(rsq20);
780 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
781 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
782 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
784 /* Load parameters for j particles */
785 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
786 charge+jnrC+0,charge+jnrD+0);
787 vdwjidx0A = 2*vdwtype[jnrA+0];
788 vdwjidx0B = 2*vdwtype[jnrB+0];
789 vdwjidx0C = 2*vdwtype[jnrC+0];
790 vdwjidx0D = 2*vdwtype[jnrD+0];
792 /**************************
793 * CALCULATE INTERACTIONS *
794 **************************/
796 if (gmx_mm_any_lt(rsq00,rcutoff2))
799 /* Compute parameters for interactions between i and j atoms */
800 qq00 = _mm_mul_ps(iq0,jq0);
801 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
802 vdwparam+vdwioffset0+vdwjidx0B,
803 vdwparam+vdwioffset0+vdwjidx0C,
804 vdwparam+vdwioffset0+vdwjidx0D,
807 /* REACTION-FIELD ELECTROSTATICS */
808 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
810 /* LENNARD-JONES DISPERSION/REPULSION */
812 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
813 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
815 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
817 fscal = _mm_add_ps(felec,fvdw);
819 fscal = _mm_and_ps(fscal,cutoff_mask);
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 fjptrA = f+j_coord_offsetA;
832 fjptrB = f+j_coord_offsetB;
833 fjptrC = f+j_coord_offsetC;
834 fjptrD = f+j_coord_offsetD;
835 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
839 /**************************
840 * CALCULATE INTERACTIONS *
841 **************************/
843 if (gmx_mm_any_lt(rsq10,rcutoff2))
846 /* Compute parameters for interactions between i and j atoms */
847 qq10 = _mm_mul_ps(iq1,jq0);
849 /* REACTION-FIELD ELECTROSTATICS */
850 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
852 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
856 fscal = _mm_and_ps(fscal,cutoff_mask);
858 /* Calculate temporary vectorial force */
859 tx = _mm_mul_ps(fscal,dx10);
860 ty = _mm_mul_ps(fscal,dy10);
861 tz = _mm_mul_ps(fscal,dz10);
863 /* Update vectorial force */
864 fix1 = _mm_add_ps(fix1,tx);
865 fiy1 = _mm_add_ps(fiy1,ty);
866 fiz1 = _mm_add_ps(fiz1,tz);
868 fjptrA = f+j_coord_offsetA;
869 fjptrB = f+j_coord_offsetB;
870 fjptrC = f+j_coord_offsetC;
871 fjptrD = f+j_coord_offsetD;
872 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 if (gmx_mm_any_lt(rsq20,rcutoff2))
883 /* Compute parameters for interactions between i and j atoms */
884 qq20 = _mm_mul_ps(iq2,jq0);
886 /* REACTION-FIELD ELECTROSTATICS */
887 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
889 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
893 fscal = _mm_and_ps(fscal,cutoff_mask);
895 /* Calculate temporary vectorial force */
896 tx = _mm_mul_ps(fscal,dx20);
897 ty = _mm_mul_ps(fscal,dy20);
898 tz = _mm_mul_ps(fscal,dz20);
900 /* Update vectorial force */
901 fix2 = _mm_add_ps(fix2,tx);
902 fiy2 = _mm_add_ps(fiy2,ty);
903 fiz2 = _mm_add_ps(fiz2,tz);
905 fjptrA = f+j_coord_offsetA;
906 fjptrB = f+j_coord_offsetB;
907 fjptrC = f+j_coord_offsetC;
908 fjptrD = f+j_coord_offsetD;
909 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
913 /* Inner loop uses 97 flops */
919 /* Get j neighbor index, and coordinate index */
920 jnrlistA = jjnr[jidx];
921 jnrlistB = jjnr[jidx+1];
922 jnrlistC = jjnr[jidx+2];
923 jnrlistD = jjnr[jidx+3];
924 /* Sign of each element will be negative for non-real atoms.
925 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
926 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
928 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
929 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
930 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
931 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
932 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
933 j_coord_offsetA = DIM*jnrA;
934 j_coord_offsetB = DIM*jnrB;
935 j_coord_offsetC = DIM*jnrC;
936 j_coord_offsetD = DIM*jnrD;
938 /* load j atom coordinates */
939 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
940 x+j_coord_offsetC,x+j_coord_offsetD,
943 /* Calculate displacement vector */
944 dx00 = _mm_sub_ps(ix0,jx0);
945 dy00 = _mm_sub_ps(iy0,jy0);
946 dz00 = _mm_sub_ps(iz0,jz0);
947 dx10 = _mm_sub_ps(ix1,jx0);
948 dy10 = _mm_sub_ps(iy1,jy0);
949 dz10 = _mm_sub_ps(iz1,jz0);
950 dx20 = _mm_sub_ps(ix2,jx0);
951 dy20 = _mm_sub_ps(iy2,jy0);
952 dz20 = _mm_sub_ps(iz2,jz0);
954 /* Calculate squared distance and things based on it */
955 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
956 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
957 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
959 rinv00 = gmx_mm_invsqrt_ps(rsq00);
960 rinv10 = gmx_mm_invsqrt_ps(rsq10);
961 rinv20 = gmx_mm_invsqrt_ps(rsq20);
963 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
964 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
965 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
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 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 if (gmx_mm_any_lt(rsq00,rcutoff2))
982 /* Compute parameters for interactions between i and j atoms */
983 qq00 = _mm_mul_ps(iq0,jq0);
984 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
985 vdwparam+vdwioffset0+vdwjidx0B,
986 vdwparam+vdwioffset0+vdwjidx0C,
987 vdwparam+vdwioffset0+vdwjidx0D,
990 /* REACTION-FIELD ELECTROSTATICS */
991 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
993 /* LENNARD-JONES DISPERSION/REPULSION */
995 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
996 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
998 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1000 fscal = _mm_add_ps(felec,fvdw);
1002 fscal = _mm_and_ps(fscal,cutoff_mask);
1004 fscal = _mm_andnot_ps(dummy_mask,fscal);
1006 /* Calculate temporary vectorial force */
1007 tx = _mm_mul_ps(fscal,dx00);
1008 ty = _mm_mul_ps(fscal,dy00);
1009 tz = _mm_mul_ps(fscal,dz00);
1011 /* Update vectorial force */
1012 fix0 = _mm_add_ps(fix0,tx);
1013 fiy0 = _mm_add_ps(fiy0,ty);
1014 fiz0 = _mm_add_ps(fiz0,tz);
1016 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1017 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1018 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1019 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1020 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1024 /**************************
1025 * CALCULATE INTERACTIONS *
1026 **************************/
1028 if (gmx_mm_any_lt(rsq10,rcutoff2))
1031 /* Compute parameters for interactions between i and j atoms */
1032 qq10 = _mm_mul_ps(iq1,jq0);
1034 /* REACTION-FIELD ELECTROSTATICS */
1035 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1037 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1041 fscal = _mm_and_ps(fscal,cutoff_mask);
1043 fscal = _mm_andnot_ps(dummy_mask,fscal);
1045 /* Calculate temporary vectorial force */
1046 tx = _mm_mul_ps(fscal,dx10);
1047 ty = _mm_mul_ps(fscal,dy10);
1048 tz = _mm_mul_ps(fscal,dz10);
1050 /* Update vectorial force */
1051 fix1 = _mm_add_ps(fix1,tx);
1052 fiy1 = _mm_add_ps(fiy1,ty);
1053 fiz1 = _mm_add_ps(fiz1,tz);
1055 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1056 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1057 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1058 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1059 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1063 /**************************
1064 * CALCULATE INTERACTIONS *
1065 **************************/
1067 if (gmx_mm_any_lt(rsq20,rcutoff2))
1070 /* Compute parameters for interactions between i and j atoms */
1071 qq20 = _mm_mul_ps(iq2,jq0);
1073 /* REACTION-FIELD ELECTROSTATICS */
1074 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1076 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1080 fscal = _mm_and_ps(fscal,cutoff_mask);
1082 fscal = _mm_andnot_ps(dummy_mask,fscal);
1084 /* Calculate temporary vectorial force */
1085 tx = _mm_mul_ps(fscal,dx20);
1086 ty = _mm_mul_ps(fscal,dy20);
1087 tz = _mm_mul_ps(fscal,dz20);
1089 /* Update vectorial force */
1090 fix2 = _mm_add_ps(fix2,tx);
1091 fiy2 = _mm_add_ps(fiy2,ty);
1092 fiz2 = _mm_add_ps(fiz2,tz);
1094 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1095 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1096 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1097 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1098 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1102 /* Inner loop uses 97 flops */
1105 /* End of innermost loop */
1107 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1108 f+i_coord_offset,fshift+i_shift_offset);
1110 /* Increment number of inner iterations */
1111 inneriter += j_index_end - j_index_start;
1113 /* Outer loop uses 18 flops */
1116 /* Increment number of outer iterations */
1119 /* Update outer/inner flops */
1121 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*97);