2 * Note: this file was generated by the Gromacs sse2_double 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_sse2_double.h"
34 #include "kernelutil_x86_sse2_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse2_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_VF_sse2_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
61 int j_coord_offsetA,j_coord_offsetB;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
64 real *shiftvec,*fshift,*x,*f;
65 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
69 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
71 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
73 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
74 int vdwjidx0A,vdwjidx0B;
75 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
77 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
78 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
79 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
80 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
83 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
86 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
87 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
89 __m128i ifour = _mm_set1_epi32(4);
90 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
92 __m128d dummy_mask,cutoff_mask;
93 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
94 __m128d one = _mm_set1_pd(1.0);
95 __m128d two = _mm_set1_pd(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm_set1_pd(fr->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm_set1_pd(fr->ic->k_rf);
110 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
111 crf = _mm_set1_pd(fr->ic->c_rf);
112 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 vftab = kernel_data->table_vdw->data;
117 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
122 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
123 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
124 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
126 /* Avoid stupid compiler warnings */
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
150 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
152 fix0 = _mm_setzero_pd();
153 fiy0 = _mm_setzero_pd();
154 fiz0 = _mm_setzero_pd();
155 fix1 = _mm_setzero_pd();
156 fiy1 = _mm_setzero_pd();
157 fiz1 = _mm_setzero_pd();
158 fix2 = _mm_setzero_pd();
159 fiy2 = _mm_setzero_pd();
160 fiz2 = _mm_setzero_pd();
161 fix3 = _mm_setzero_pd();
162 fiy3 = _mm_setzero_pd();
163 fiz3 = _mm_setzero_pd();
165 /* Reset potential sums */
166 velecsum = _mm_setzero_pd();
167 vvdwsum = _mm_setzero_pd();
169 /* Start inner kernel loop */
170 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
173 /* Get j neighbor index, and coordinate index */
176 j_coord_offsetA = DIM*jnrA;
177 j_coord_offsetB = DIM*jnrB;
179 /* load j atom coordinates */
180 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
183 /* Calculate displacement vector */
184 dx00 = _mm_sub_pd(ix0,jx0);
185 dy00 = _mm_sub_pd(iy0,jy0);
186 dz00 = _mm_sub_pd(iz0,jz0);
187 dx10 = _mm_sub_pd(ix1,jx0);
188 dy10 = _mm_sub_pd(iy1,jy0);
189 dz10 = _mm_sub_pd(iz1,jz0);
190 dx20 = _mm_sub_pd(ix2,jx0);
191 dy20 = _mm_sub_pd(iy2,jy0);
192 dz20 = _mm_sub_pd(iz2,jz0);
193 dx30 = _mm_sub_pd(ix3,jx0);
194 dy30 = _mm_sub_pd(iy3,jy0);
195 dz30 = _mm_sub_pd(iz3,jz0);
197 /* Calculate squared distance and things based on it */
198 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
199 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
200 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
201 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
203 rinv00 = gmx_mm_invsqrt_pd(rsq00);
204 rinv10 = gmx_mm_invsqrt_pd(rsq10);
205 rinv20 = gmx_mm_invsqrt_pd(rsq20);
206 rinv30 = gmx_mm_invsqrt_pd(rsq30);
208 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
209 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
210 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
212 /* Load parameters for j particles */
213 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
214 vdwjidx0A = 2*vdwtype[jnrA+0];
215 vdwjidx0B = 2*vdwtype[jnrB+0];
217 fjx0 = _mm_setzero_pd();
218 fjy0 = _mm_setzero_pd();
219 fjz0 = _mm_setzero_pd();
221 /**************************
222 * CALCULATE INTERACTIONS *
223 **************************/
225 r00 = _mm_mul_pd(rsq00,rinv00);
227 /* Compute parameters for interactions between i and j atoms */
228 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
229 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
231 /* Calculate table index by multiplying r with table scale and truncate to integer */
232 rt = _mm_mul_pd(r00,vftabscale);
233 vfitab = _mm_cvttpd_epi32(rt);
234 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
235 vfitab = _mm_slli_epi32(vfitab,3);
237 /* CUBIC SPLINE TABLE DISPERSION */
238 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
239 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
240 GMX_MM_TRANSPOSE2_PD(Y,F);
241 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
242 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
243 GMX_MM_TRANSPOSE2_PD(G,H);
244 Heps = _mm_mul_pd(vfeps,H);
245 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
246 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
247 vvdw6 = _mm_mul_pd(c6_00,VV);
248 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
249 fvdw6 = _mm_mul_pd(c6_00,FF);
251 /* CUBIC SPLINE TABLE REPULSION */
252 vfitab = _mm_add_epi32(vfitab,ifour);
253 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
254 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
255 GMX_MM_TRANSPOSE2_PD(Y,F);
256 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
257 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
258 GMX_MM_TRANSPOSE2_PD(G,H);
259 Heps = _mm_mul_pd(vfeps,H);
260 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
261 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
262 vvdw12 = _mm_mul_pd(c12_00,VV);
263 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
264 fvdw12 = _mm_mul_pd(c12_00,FF);
265 vvdw = _mm_add_pd(vvdw12,vvdw6);
266 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
268 /* Update potential sum for this i atom from the interaction with this j atom. */
269 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
273 /* Calculate temporary vectorial force */
274 tx = _mm_mul_pd(fscal,dx00);
275 ty = _mm_mul_pd(fscal,dy00);
276 tz = _mm_mul_pd(fscal,dz00);
278 /* Update vectorial force */
279 fix0 = _mm_add_pd(fix0,tx);
280 fiy0 = _mm_add_pd(fiy0,ty);
281 fiz0 = _mm_add_pd(fiz0,tz);
283 fjx0 = _mm_add_pd(fjx0,tx);
284 fjy0 = _mm_add_pd(fjy0,ty);
285 fjz0 = _mm_add_pd(fjz0,tz);
287 /**************************
288 * CALCULATE INTERACTIONS *
289 **************************/
291 /* Compute parameters for interactions between i and j atoms */
292 qq10 = _mm_mul_pd(iq1,jq0);
294 /* REACTION-FIELD ELECTROSTATICS */
295 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
296 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
298 /* Update potential sum for this i atom from the interaction with this j atom. */
299 velecsum = _mm_add_pd(velecsum,velec);
303 /* Calculate temporary vectorial force */
304 tx = _mm_mul_pd(fscal,dx10);
305 ty = _mm_mul_pd(fscal,dy10);
306 tz = _mm_mul_pd(fscal,dz10);
308 /* Update vectorial force */
309 fix1 = _mm_add_pd(fix1,tx);
310 fiy1 = _mm_add_pd(fiy1,ty);
311 fiz1 = _mm_add_pd(fiz1,tz);
313 fjx0 = _mm_add_pd(fjx0,tx);
314 fjy0 = _mm_add_pd(fjy0,ty);
315 fjz0 = _mm_add_pd(fjz0,tz);
317 /**************************
318 * CALCULATE INTERACTIONS *
319 **************************/
321 /* Compute parameters for interactions between i and j atoms */
322 qq20 = _mm_mul_pd(iq2,jq0);
324 /* REACTION-FIELD ELECTROSTATICS */
325 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
326 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm_add_pd(velecsum,velec);
333 /* Calculate temporary vectorial force */
334 tx = _mm_mul_pd(fscal,dx20);
335 ty = _mm_mul_pd(fscal,dy20);
336 tz = _mm_mul_pd(fscal,dz20);
338 /* Update vectorial force */
339 fix2 = _mm_add_pd(fix2,tx);
340 fiy2 = _mm_add_pd(fiy2,ty);
341 fiz2 = _mm_add_pd(fiz2,tz);
343 fjx0 = _mm_add_pd(fjx0,tx);
344 fjy0 = _mm_add_pd(fjy0,ty);
345 fjz0 = _mm_add_pd(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 /* Compute parameters for interactions between i and j atoms */
352 qq30 = _mm_mul_pd(iq3,jq0);
354 /* REACTION-FIELD ELECTROSTATICS */
355 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
356 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velecsum = _mm_add_pd(velecsum,velec);
363 /* Calculate temporary vectorial force */
364 tx = _mm_mul_pd(fscal,dx30);
365 ty = _mm_mul_pd(fscal,dy30);
366 tz = _mm_mul_pd(fscal,dz30);
368 /* Update vectorial force */
369 fix3 = _mm_add_pd(fix3,tx);
370 fiy3 = _mm_add_pd(fiy3,ty);
371 fiz3 = _mm_add_pd(fiz3,tz);
373 fjx0 = _mm_add_pd(fjx0,tx);
374 fjy0 = _mm_add_pd(fjy0,ty);
375 fjz0 = _mm_add_pd(fjz0,tz);
377 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
379 /* Inner loop uses 155 flops */
386 j_coord_offsetA = DIM*jnrA;
388 /* load j atom coordinates */
389 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
392 /* Calculate displacement vector */
393 dx00 = _mm_sub_pd(ix0,jx0);
394 dy00 = _mm_sub_pd(iy0,jy0);
395 dz00 = _mm_sub_pd(iz0,jz0);
396 dx10 = _mm_sub_pd(ix1,jx0);
397 dy10 = _mm_sub_pd(iy1,jy0);
398 dz10 = _mm_sub_pd(iz1,jz0);
399 dx20 = _mm_sub_pd(ix2,jx0);
400 dy20 = _mm_sub_pd(iy2,jy0);
401 dz20 = _mm_sub_pd(iz2,jz0);
402 dx30 = _mm_sub_pd(ix3,jx0);
403 dy30 = _mm_sub_pd(iy3,jy0);
404 dz30 = _mm_sub_pd(iz3,jz0);
406 /* Calculate squared distance and things based on it */
407 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
408 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
409 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
410 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
412 rinv00 = gmx_mm_invsqrt_pd(rsq00);
413 rinv10 = gmx_mm_invsqrt_pd(rsq10);
414 rinv20 = gmx_mm_invsqrt_pd(rsq20);
415 rinv30 = gmx_mm_invsqrt_pd(rsq30);
417 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
418 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
419 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
421 /* Load parameters for j particles */
422 jq0 = _mm_load_sd(charge+jnrA+0);
423 vdwjidx0A = 2*vdwtype[jnrA+0];
425 fjx0 = _mm_setzero_pd();
426 fjy0 = _mm_setzero_pd();
427 fjz0 = _mm_setzero_pd();
429 /**************************
430 * CALCULATE INTERACTIONS *
431 **************************/
433 r00 = _mm_mul_pd(rsq00,rinv00);
435 /* Compute parameters for interactions between i and j atoms */
436 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
438 /* Calculate table index by multiplying r with table scale and truncate to integer */
439 rt = _mm_mul_pd(r00,vftabscale);
440 vfitab = _mm_cvttpd_epi32(rt);
441 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
442 vfitab = _mm_slli_epi32(vfitab,3);
444 /* CUBIC SPLINE TABLE DISPERSION */
445 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
446 F = _mm_setzero_pd();
447 GMX_MM_TRANSPOSE2_PD(Y,F);
448 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
449 H = _mm_setzero_pd();
450 GMX_MM_TRANSPOSE2_PD(G,H);
451 Heps = _mm_mul_pd(vfeps,H);
452 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
453 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
454 vvdw6 = _mm_mul_pd(c6_00,VV);
455 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
456 fvdw6 = _mm_mul_pd(c6_00,FF);
458 /* CUBIC SPLINE TABLE REPULSION */
459 vfitab = _mm_add_epi32(vfitab,ifour);
460 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
461 F = _mm_setzero_pd();
462 GMX_MM_TRANSPOSE2_PD(Y,F);
463 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
464 H = _mm_setzero_pd();
465 GMX_MM_TRANSPOSE2_PD(G,H);
466 Heps = _mm_mul_pd(vfeps,H);
467 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
468 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
469 vvdw12 = _mm_mul_pd(c12_00,VV);
470 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
471 fvdw12 = _mm_mul_pd(c12_00,FF);
472 vvdw = _mm_add_pd(vvdw12,vvdw6);
473 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
477 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
481 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
483 /* Calculate temporary vectorial force */
484 tx = _mm_mul_pd(fscal,dx00);
485 ty = _mm_mul_pd(fscal,dy00);
486 tz = _mm_mul_pd(fscal,dz00);
488 /* Update vectorial force */
489 fix0 = _mm_add_pd(fix0,tx);
490 fiy0 = _mm_add_pd(fiy0,ty);
491 fiz0 = _mm_add_pd(fiz0,tz);
493 fjx0 = _mm_add_pd(fjx0,tx);
494 fjy0 = _mm_add_pd(fjy0,ty);
495 fjz0 = _mm_add_pd(fjz0,tz);
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
501 /* Compute parameters for interactions between i and j atoms */
502 qq10 = _mm_mul_pd(iq1,jq0);
504 /* REACTION-FIELD ELECTROSTATICS */
505 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
506 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
508 /* Update potential sum for this i atom from the interaction with this j atom. */
509 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
510 velecsum = _mm_add_pd(velecsum,velec);
514 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
516 /* Calculate temporary vectorial force */
517 tx = _mm_mul_pd(fscal,dx10);
518 ty = _mm_mul_pd(fscal,dy10);
519 tz = _mm_mul_pd(fscal,dz10);
521 /* Update vectorial force */
522 fix1 = _mm_add_pd(fix1,tx);
523 fiy1 = _mm_add_pd(fiy1,ty);
524 fiz1 = _mm_add_pd(fiz1,tz);
526 fjx0 = _mm_add_pd(fjx0,tx);
527 fjy0 = _mm_add_pd(fjy0,ty);
528 fjz0 = _mm_add_pd(fjz0,tz);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 /* Compute parameters for interactions between i and j atoms */
535 qq20 = _mm_mul_pd(iq2,jq0);
537 /* REACTION-FIELD ELECTROSTATICS */
538 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
539 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
543 velecsum = _mm_add_pd(velecsum,velec);
547 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
549 /* Calculate temporary vectorial force */
550 tx = _mm_mul_pd(fscal,dx20);
551 ty = _mm_mul_pd(fscal,dy20);
552 tz = _mm_mul_pd(fscal,dz20);
554 /* Update vectorial force */
555 fix2 = _mm_add_pd(fix2,tx);
556 fiy2 = _mm_add_pd(fiy2,ty);
557 fiz2 = _mm_add_pd(fiz2,tz);
559 fjx0 = _mm_add_pd(fjx0,tx);
560 fjy0 = _mm_add_pd(fjy0,ty);
561 fjz0 = _mm_add_pd(fjz0,tz);
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 /* Compute parameters for interactions between i and j atoms */
568 qq30 = _mm_mul_pd(iq3,jq0);
570 /* REACTION-FIELD ELECTROSTATICS */
571 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
572 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
574 /* Update potential sum for this i atom from the interaction with this j atom. */
575 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
576 velecsum = _mm_add_pd(velecsum,velec);
580 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
582 /* Calculate temporary vectorial force */
583 tx = _mm_mul_pd(fscal,dx30);
584 ty = _mm_mul_pd(fscal,dy30);
585 tz = _mm_mul_pd(fscal,dz30);
587 /* Update vectorial force */
588 fix3 = _mm_add_pd(fix3,tx);
589 fiy3 = _mm_add_pd(fiy3,ty);
590 fiz3 = _mm_add_pd(fiz3,tz);
592 fjx0 = _mm_add_pd(fjx0,tx);
593 fjy0 = _mm_add_pd(fjy0,ty);
594 fjz0 = _mm_add_pd(fjz0,tz);
596 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
598 /* Inner loop uses 155 flops */
601 /* End of innermost loop */
603 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
604 f+i_coord_offset,fshift+i_shift_offset);
607 /* Update potential energies */
608 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
609 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
611 /* Increment number of inner iterations */
612 inneriter += j_index_end - j_index_start;
614 /* Outer loop uses 26 flops */
617 /* Increment number of outer iterations */
620 /* Update outer/inner flops */
622 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*155);
625 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse2_double
626 * Electrostatics interaction: ReactionField
627 * VdW interaction: CubicSplineTable
628 * Geometry: Water4-Particle
629 * Calculate force/pot: Force
632 nb_kernel_ElecRF_VdwCSTab_GeomW4P1_F_sse2_double
633 (t_nblist * gmx_restrict nlist,
634 rvec * gmx_restrict xx,
635 rvec * gmx_restrict ff,
636 t_forcerec * gmx_restrict fr,
637 t_mdatoms * gmx_restrict mdatoms,
638 nb_kernel_data_t * gmx_restrict kernel_data,
639 t_nrnb * gmx_restrict nrnb)
641 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
642 * just 0 for non-waters.
643 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
644 * jnr indices corresponding to data put in the four positions in the SIMD register.
646 int i_shift_offset,i_coord_offset,outeriter,inneriter;
647 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
649 int j_coord_offsetA,j_coord_offsetB;
650 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
652 real *shiftvec,*fshift,*x,*f;
653 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
655 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
657 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
659 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
661 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
662 int vdwjidx0A,vdwjidx0B;
663 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
664 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
665 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
666 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
667 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
668 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
671 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
674 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
675 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
677 __m128i ifour = _mm_set1_epi32(4);
678 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
680 __m128d dummy_mask,cutoff_mask;
681 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
682 __m128d one = _mm_set1_pd(1.0);
683 __m128d two = _mm_set1_pd(2.0);
689 jindex = nlist->jindex;
691 shiftidx = nlist->shift;
693 shiftvec = fr->shift_vec[0];
694 fshift = fr->fshift[0];
695 facel = _mm_set1_pd(fr->epsfac);
696 charge = mdatoms->chargeA;
697 krf = _mm_set1_pd(fr->ic->k_rf);
698 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
699 crf = _mm_set1_pd(fr->ic->c_rf);
700 nvdwtype = fr->ntype;
702 vdwtype = mdatoms->typeA;
704 vftab = kernel_data->table_vdw->data;
705 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
707 /* Setup water-specific parameters */
708 inr = nlist->iinr[0];
709 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
710 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
711 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
712 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
714 /* Avoid stupid compiler warnings */
722 /* Start outer loop over neighborlists */
723 for(iidx=0; iidx<nri; iidx++)
725 /* Load shift vector for this list */
726 i_shift_offset = DIM*shiftidx[iidx];
728 /* Load limits for loop over neighbors */
729 j_index_start = jindex[iidx];
730 j_index_end = jindex[iidx+1];
732 /* Get outer coordinate index */
734 i_coord_offset = DIM*inr;
736 /* Load i particle coords and add shift vector */
737 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
738 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
740 fix0 = _mm_setzero_pd();
741 fiy0 = _mm_setzero_pd();
742 fiz0 = _mm_setzero_pd();
743 fix1 = _mm_setzero_pd();
744 fiy1 = _mm_setzero_pd();
745 fiz1 = _mm_setzero_pd();
746 fix2 = _mm_setzero_pd();
747 fiy2 = _mm_setzero_pd();
748 fiz2 = _mm_setzero_pd();
749 fix3 = _mm_setzero_pd();
750 fiy3 = _mm_setzero_pd();
751 fiz3 = _mm_setzero_pd();
753 /* Start inner kernel loop */
754 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
757 /* Get j neighbor index, and coordinate index */
760 j_coord_offsetA = DIM*jnrA;
761 j_coord_offsetB = DIM*jnrB;
763 /* load j atom coordinates */
764 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
767 /* Calculate displacement vector */
768 dx00 = _mm_sub_pd(ix0,jx0);
769 dy00 = _mm_sub_pd(iy0,jy0);
770 dz00 = _mm_sub_pd(iz0,jz0);
771 dx10 = _mm_sub_pd(ix1,jx0);
772 dy10 = _mm_sub_pd(iy1,jy0);
773 dz10 = _mm_sub_pd(iz1,jz0);
774 dx20 = _mm_sub_pd(ix2,jx0);
775 dy20 = _mm_sub_pd(iy2,jy0);
776 dz20 = _mm_sub_pd(iz2,jz0);
777 dx30 = _mm_sub_pd(ix3,jx0);
778 dy30 = _mm_sub_pd(iy3,jy0);
779 dz30 = _mm_sub_pd(iz3,jz0);
781 /* Calculate squared distance and things based on it */
782 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
783 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
784 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
785 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
787 rinv00 = gmx_mm_invsqrt_pd(rsq00);
788 rinv10 = gmx_mm_invsqrt_pd(rsq10);
789 rinv20 = gmx_mm_invsqrt_pd(rsq20);
790 rinv30 = gmx_mm_invsqrt_pd(rsq30);
792 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
793 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
794 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
796 /* Load parameters for j particles */
797 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
798 vdwjidx0A = 2*vdwtype[jnrA+0];
799 vdwjidx0B = 2*vdwtype[jnrB+0];
801 fjx0 = _mm_setzero_pd();
802 fjy0 = _mm_setzero_pd();
803 fjz0 = _mm_setzero_pd();
805 /**************************
806 * CALCULATE INTERACTIONS *
807 **************************/
809 r00 = _mm_mul_pd(rsq00,rinv00);
811 /* Compute parameters for interactions between i and j atoms */
812 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
813 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
815 /* Calculate table index by multiplying r with table scale and truncate to integer */
816 rt = _mm_mul_pd(r00,vftabscale);
817 vfitab = _mm_cvttpd_epi32(rt);
818 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
819 vfitab = _mm_slli_epi32(vfitab,3);
821 /* CUBIC SPLINE TABLE DISPERSION */
822 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
823 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
824 GMX_MM_TRANSPOSE2_PD(Y,F);
825 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
826 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
827 GMX_MM_TRANSPOSE2_PD(G,H);
828 Heps = _mm_mul_pd(vfeps,H);
829 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
830 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
831 fvdw6 = _mm_mul_pd(c6_00,FF);
833 /* CUBIC SPLINE TABLE REPULSION */
834 vfitab = _mm_add_epi32(vfitab,ifour);
835 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
836 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
837 GMX_MM_TRANSPOSE2_PD(Y,F);
838 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
839 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
840 GMX_MM_TRANSPOSE2_PD(G,H);
841 Heps = _mm_mul_pd(vfeps,H);
842 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
843 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
844 fvdw12 = _mm_mul_pd(c12_00,FF);
845 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
849 /* Calculate temporary vectorial force */
850 tx = _mm_mul_pd(fscal,dx00);
851 ty = _mm_mul_pd(fscal,dy00);
852 tz = _mm_mul_pd(fscal,dz00);
854 /* Update vectorial force */
855 fix0 = _mm_add_pd(fix0,tx);
856 fiy0 = _mm_add_pd(fiy0,ty);
857 fiz0 = _mm_add_pd(fiz0,tz);
859 fjx0 = _mm_add_pd(fjx0,tx);
860 fjy0 = _mm_add_pd(fjy0,ty);
861 fjz0 = _mm_add_pd(fjz0,tz);
863 /**************************
864 * CALCULATE INTERACTIONS *
865 **************************/
867 /* Compute parameters for interactions between i and j atoms */
868 qq10 = _mm_mul_pd(iq1,jq0);
870 /* REACTION-FIELD ELECTROSTATICS */
871 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
875 /* Calculate temporary vectorial force */
876 tx = _mm_mul_pd(fscal,dx10);
877 ty = _mm_mul_pd(fscal,dy10);
878 tz = _mm_mul_pd(fscal,dz10);
880 /* Update vectorial force */
881 fix1 = _mm_add_pd(fix1,tx);
882 fiy1 = _mm_add_pd(fiy1,ty);
883 fiz1 = _mm_add_pd(fiz1,tz);
885 fjx0 = _mm_add_pd(fjx0,tx);
886 fjy0 = _mm_add_pd(fjy0,ty);
887 fjz0 = _mm_add_pd(fjz0,tz);
889 /**************************
890 * CALCULATE INTERACTIONS *
891 **************************/
893 /* Compute parameters for interactions between i and j atoms */
894 qq20 = _mm_mul_pd(iq2,jq0);
896 /* REACTION-FIELD ELECTROSTATICS */
897 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
901 /* Calculate temporary vectorial force */
902 tx = _mm_mul_pd(fscal,dx20);
903 ty = _mm_mul_pd(fscal,dy20);
904 tz = _mm_mul_pd(fscal,dz20);
906 /* Update vectorial force */
907 fix2 = _mm_add_pd(fix2,tx);
908 fiy2 = _mm_add_pd(fiy2,ty);
909 fiz2 = _mm_add_pd(fiz2,tz);
911 fjx0 = _mm_add_pd(fjx0,tx);
912 fjy0 = _mm_add_pd(fjy0,ty);
913 fjz0 = _mm_add_pd(fjz0,tz);
915 /**************************
916 * CALCULATE INTERACTIONS *
917 **************************/
919 /* Compute parameters for interactions between i and j atoms */
920 qq30 = _mm_mul_pd(iq3,jq0);
922 /* REACTION-FIELD ELECTROSTATICS */
923 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
927 /* Calculate temporary vectorial force */
928 tx = _mm_mul_pd(fscal,dx30);
929 ty = _mm_mul_pd(fscal,dy30);
930 tz = _mm_mul_pd(fscal,dz30);
932 /* Update vectorial force */
933 fix3 = _mm_add_pd(fix3,tx);
934 fiy3 = _mm_add_pd(fiy3,ty);
935 fiz3 = _mm_add_pd(fiz3,tz);
937 fjx0 = _mm_add_pd(fjx0,tx);
938 fjy0 = _mm_add_pd(fjy0,ty);
939 fjz0 = _mm_add_pd(fjz0,tz);
941 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
943 /* Inner loop uses 132 flops */
950 j_coord_offsetA = DIM*jnrA;
952 /* load j atom coordinates */
953 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
956 /* Calculate displacement vector */
957 dx00 = _mm_sub_pd(ix0,jx0);
958 dy00 = _mm_sub_pd(iy0,jy0);
959 dz00 = _mm_sub_pd(iz0,jz0);
960 dx10 = _mm_sub_pd(ix1,jx0);
961 dy10 = _mm_sub_pd(iy1,jy0);
962 dz10 = _mm_sub_pd(iz1,jz0);
963 dx20 = _mm_sub_pd(ix2,jx0);
964 dy20 = _mm_sub_pd(iy2,jy0);
965 dz20 = _mm_sub_pd(iz2,jz0);
966 dx30 = _mm_sub_pd(ix3,jx0);
967 dy30 = _mm_sub_pd(iy3,jy0);
968 dz30 = _mm_sub_pd(iz3,jz0);
970 /* Calculate squared distance and things based on it */
971 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
972 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
973 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
974 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
976 rinv00 = gmx_mm_invsqrt_pd(rsq00);
977 rinv10 = gmx_mm_invsqrt_pd(rsq10);
978 rinv20 = gmx_mm_invsqrt_pd(rsq20);
979 rinv30 = gmx_mm_invsqrt_pd(rsq30);
981 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
982 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
983 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
985 /* Load parameters for j particles */
986 jq0 = _mm_load_sd(charge+jnrA+0);
987 vdwjidx0A = 2*vdwtype[jnrA+0];
989 fjx0 = _mm_setzero_pd();
990 fjy0 = _mm_setzero_pd();
991 fjz0 = _mm_setzero_pd();
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 r00 = _mm_mul_pd(rsq00,rinv00);
999 /* Compute parameters for interactions between i and j atoms */
1000 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1002 /* Calculate table index by multiplying r with table scale and truncate to integer */
1003 rt = _mm_mul_pd(r00,vftabscale);
1004 vfitab = _mm_cvttpd_epi32(rt);
1005 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1006 vfitab = _mm_slli_epi32(vfitab,3);
1008 /* CUBIC SPLINE TABLE DISPERSION */
1009 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1010 F = _mm_setzero_pd();
1011 GMX_MM_TRANSPOSE2_PD(Y,F);
1012 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1013 H = _mm_setzero_pd();
1014 GMX_MM_TRANSPOSE2_PD(G,H);
1015 Heps = _mm_mul_pd(vfeps,H);
1016 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1017 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1018 fvdw6 = _mm_mul_pd(c6_00,FF);
1020 /* CUBIC SPLINE TABLE REPULSION */
1021 vfitab = _mm_add_epi32(vfitab,ifour);
1022 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1023 F = _mm_setzero_pd();
1024 GMX_MM_TRANSPOSE2_PD(Y,F);
1025 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1026 H = _mm_setzero_pd();
1027 GMX_MM_TRANSPOSE2_PD(G,H);
1028 Heps = _mm_mul_pd(vfeps,H);
1029 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1030 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1031 fvdw12 = _mm_mul_pd(c12_00,FF);
1032 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1036 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1038 /* Calculate temporary vectorial force */
1039 tx = _mm_mul_pd(fscal,dx00);
1040 ty = _mm_mul_pd(fscal,dy00);
1041 tz = _mm_mul_pd(fscal,dz00);
1043 /* Update vectorial force */
1044 fix0 = _mm_add_pd(fix0,tx);
1045 fiy0 = _mm_add_pd(fiy0,ty);
1046 fiz0 = _mm_add_pd(fiz0,tz);
1048 fjx0 = _mm_add_pd(fjx0,tx);
1049 fjy0 = _mm_add_pd(fjy0,ty);
1050 fjz0 = _mm_add_pd(fjz0,tz);
1052 /**************************
1053 * CALCULATE INTERACTIONS *
1054 **************************/
1056 /* Compute parameters for interactions between i and j atoms */
1057 qq10 = _mm_mul_pd(iq1,jq0);
1059 /* REACTION-FIELD ELECTROSTATICS */
1060 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1064 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1066 /* Calculate temporary vectorial force */
1067 tx = _mm_mul_pd(fscal,dx10);
1068 ty = _mm_mul_pd(fscal,dy10);
1069 tz = _mm_mul_pd(fscal,dz10);
1071 /* Update vectorial force */
1072 fix1 = _mm_add_pd(fix1,tx);
1073 fiy1 = _mm_add_pd(fiy1,ty);
1074 fiz1 = _mm_add_pd(fiz1,tz);
1076 fjx0 = _mm_add_pd(fjx0,tx);
1077 fjy0 = _mm_add_pd(fjy0,ty);
1078 fjz0 = _mm_add_pd(fjz0,tz);
1080 /**************************
1081 * CALCULATE INTERACTIONS *
1082 **************************/
1084 /* Compute parameters for interactions between i and j atoms */
1085 qq20 = _mm_mul_pd(iq2,jq0);
1087 /* REACTION-FIELD ELECTROSTATICS */
1088 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1092 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1094 /* Calculate temporary vectorial force */
1095 tx = _mm_mul_pd(fscal,dx20);
1096 ty = _mm_mul_pd(fscal,dy20);
1097 tz = _mm_mul_pd(fscal,dz20);
1099 /* Update vectorial force */
1100 fix2 = _mm_add_pd(fix2,tx);
1101 fiy2 = _mm_add_pd(fiy2,ty);
1102 fiz2 = _mm_add_pd(fiz2,tz);
1104 fjx0 = _mm_add_pd(fjx0,tx);
1105 fjy0 = _mm_add_pd(fjy0,ty);
1106 fjz0 = _mm_add_pd(fjz0,tz);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 /* Compute parameters for interactions between i and j atoms */
1113 qq30 = _mm_mul_pd(iq3,jq0);
1115 /* REACTION-FIELD ELECTROSTATICS */
1116 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
1120 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1122 /* Calculate temporary vectorial force */
1123 tx = _mm_mul_pd(fscal,dx30);
1124 ty = _mm_mul_pd(fscal,dy30);
1125 tz = _mm_mul_pd(fscal,dz30);
1127 /* Update vectorial force */
1128 fix3 = _mm_add_pd(fix3,tx);
1129 fiy3 = _mm_add_pd(fiy3,ty);
1130 fiz3 = _mm_add_pd(fiz3,tz);
1132 fjx0 = _mm_add_pd(fjx0,tx);
1133 fjy0 = _mm_add_pd(fjy0,ty);
1134 fjz0 = _mm_add_pd(fjz0,tz);
1136 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1138 /* Inner loop uses 132 flops */
1141 /* End of innermost loop */
1143 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1144 f+i_coord_offset,fshift+i_shift_offset);
1146 /* Increment number of inner iterations */
1147 inneriter += j_index_end - j_index_start;
1149 /* Outer loop uses 24 flops */
1152 /* Increment number of outer iterations */
1155 /* Update outer/inner flops */
1157 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*132);