2 * Note: this file was generated by the Gromacs avx_128_fma_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_avx_128_fma_double.h"
34 #include "kernelutil_x86_avx_128_fma_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_128_fma_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_VF_avx_128_fma_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,twovfeps;
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 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff_scalar = fr->rcoulomb;
128 rcutoff = _mm_set1_pd(rcutoff_scalar);
129 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
131 /* Avoid stupid compiler warnings */
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
155 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
157 fix0 = _mm_setzero_pd();
158 fiy0 = _mm_setzero_pd();
159 fiz0 = _mm_setzero_pd();
160 fix1 = _mm_setzero_pd();
161 fiy1 = _mm_setzero_pd();
162 fiz1 = _mm_setzero_pd();
163 fix2 = _mm_setzero_pd();
164 fiy2 = _mm_setzero_pd();
165 fiz2 = _mm_setzero_pd();
166 fix3 = _mm_setzero_pd();
167 fiy3 = _mm_setzero_pd();
168 fiz3 = _mm_setzero_pd();
170 /* Reset potential sums */
171 velecsum = _mm_setzero_pd();
172 vvdwsum = _mm_setzero_pd();
174 /* Start inner kernel loop */
175 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
178 /* Get j neighbor index, and coordinate index */
181 j_coord_offsetA = DIM*jnrA;
182 j_coord_offsetB = DIM*jnrB;
184 /* load j atom coordinates */
185 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
188 /* Calculate displacement vector */
189 dx00 = _mm_sub_pd(ix0,jx0);
190 dy00 = _mm_sub_pd(iy0,jy0);
191 dz00 = _mm_sub_pd(iz0,jz0);
192 dx10 = _mm_sub_pd(ix1,jx0);
193 dy10 = _mm_sub_pd(iy1,jy0);
194 dz10 = _mm_sub_pd(iz1,jz0);
195 dx20 = _mm_sub_pd(ix2,jx0);
196 dy20 = _mm_sub_pd(iy2,jy0);
197 dz20 = _mm_sub_pd(iz2,jz0);
198 dx30 = _mm_sub_pd(ix3,jx0);
199 dy30 = _mm_sub_pd(iy3,jy0);
200 dz30 = _mm_sub_pd(iz3,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
204 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
205 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
206 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
208 rinv00 = gmx_mm_invsqrt_pd(rsq00);
209 rinv10 = gmx_mm_invsqrt_pd(rsq10);
210 rinv20 = gmx_mm_invsqrt_pd(rsq20);
211 rinv30 = gmx_mm_invsqrt_pd(rsq30);
213 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
214 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
215 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
219 vdwjidx0A = 2*vdwtype[jnrA+0];
220 vdwjidx0B = 2*vdwtype[jnrB+0];
222 fjx0 = _mm_setzero_pd();
223 fjy0 = _mm_setzero_pd();
224 fjz0 = _mm_setzero_pd();
226 /**************************
227 * CALCULATE INTERACTIONS *
228 **************************/
230 r00 = _mm_mul_pd(rsq00,rinv00);
232 /* Compute parameters for interactions between i and j atoms */
233 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
234 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
236 /* Calculate table index by multiplying r with table scale and truncate to integer */
237 rt = _mm_mul_pd(r00,vftabscale);
238 vfitab = _mm_cvttpd_epi32(rt);
240 vfeps = _mm_frcz_pd(rt);
242 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
244 twovfeps = _mm_add_pd(vfeps,vfeps);
245 vfitab = _mm_slli_epi32(vfitab,3);
247 /* CUBIC SPLINE TABLE DISPERSION */
248 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
249 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
250 GMX_MM_TRANSPOSE2_PD(Y,F);
251 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
252 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
253 GMX_MM_TRANSPOSE2_PD(G,H);
254 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
255 VV = _mm_macc_pd(vfeps,Fp,Y);
256 vvdw6 = _mm_mul_pd(c6_00,VV);
257 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
258 fvdw6 = _mm_mul_pd(c6_00,FF);
260 /* CUBIC SPLINE TABLE REPULSION */
261 vfitab = _mm_add_epi32(vfitab,ifour);
262 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
263 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
264 GMX_MM_TRANSPOSE2_PD(Y,F);
265 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
266 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
267 GMX_MM_TRANSPOSE2_PD(G,H);
268 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
269 VV = _mm_macc_pd(vfeps,Fp,Y);
270 vvdw12 = _mm_mul_pd(c12_00,VV);
271 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
272 fvdw12 = _mm_mul_pd(c12_00,FF);
273 vvdw = _mm_add_pd(vvdw12,vvdw6);
274 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
281 /* Update vectorial force */
282 fix0 = _mm_macc_pd(dx00,fscal,fix0);
283 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
284 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
286 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
287 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
288 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
290 /**************************
291 * CALCULATE INTERACTIONS *
292 **************************/
294 if (gmx_mm_any_lt(rsq10,rcutoff2))
297 /* Compute parameters for interactions between i and j atoms */
298 qq10 = _mm_mul_pd(iq1,jq0);
300 /* REACTION-FIELD ELECTROSTATICS */
301 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
302 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
304 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 velec = _mm_and_pd(velec,cutoff_mask);
308 velecsum = _mm_add_pd(velecsum,velec);
312 fscal = _mm_and_pd(fscal,cutoff_mask);
314 /* Update vectorial force */
315 fix1 = _mm_macc_pd(dx10,fscal,fix1);
316 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
317 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
319 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
320 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
321 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
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_pd(iq2,jq0);
335 /* REACTION-FIELD ELECTROSTATICS */
336 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
337 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
339 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velec = _mm_and_pd(velec,cutoff_mask);
343 velecsum = _mm_add_pd(velecsum,velec);
347 fscal = _mm_and_pd(fscal,cutoff_mask);
349 /* Update vectorial force */
350 fix2 = _mm_macc_pd(dx20,fscal,fix2);
351 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
352 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
354 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
355 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
356 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
364 if (gmx_mm_any_lt(rsq30,rcutoff2))
367 /* Compute parameters for interactions between i and j atoms */
368 qq30 = _mm_mul_pd(iq3,jq0);
370 /* REACTION-FIELD ELECTROSTATICS */
371 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
372 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
374 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velec = _mm_and_pd(velec,cutoff_mask);
378 velecsum = _mm_add_pd(velecsum,velec);
382 fscal = _mm_and_pd(fscal,cutoff_mask);
384 /* Update vectorial force */
385 fix3 = _mm_macc_pd(dx30,fscal,fix3);
386 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
387 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
389 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
390 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
391 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
395 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
397 /* Inner loop uses 179 flops */
404 j_coord_offsetA = DIM*jnrA;
406 /* load j atom coordinates */
407 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
410 /* Calculate displacement vector */
411 dx00 = _mm_sub_pd(ix0,jx0);
412 dy00 = _mm_sub_pd(iy0,jy0);
413 dz00 = _mm_sub_pd(iz0,jz0);
414 dx10 = _mm_sub_pd(ix1,jx0);
415 dy10 = _mm_sub_pd(iy1,jy0);
416 dz10 = _mm_sub_pd(iz1,jz0);
417 dx20 = _mm_sub_pd(ix2,jx0);
418 dy20 = _mm_sub_pd(iy2,jy0);
419 dz20 = _mm_sub_pd(iz2,jz0);
420 dx30 = _mm_sub_pd(ix3,jx0);
421 dy30 = _mm_sub_pd(iy3,jy0);
422 dz30 = _mm_sub_pd(iz3,jz0);
424 /* Calculate squared distance and things based on it */
425 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
426 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
427 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
428 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
430 rinv00 = gmx_mm_invsqrt_pd(rsq00);
431 rinv10 = gmx_mm_invsqrt_pd(rsq10);
432 rinv20 = gmx_mm_invsqrt_pd(rsq20);
433 rinv30 = gmx_mm_invsqrt_pd(rsq30);
435 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
436 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
437 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
439 /* Load parameters for j particles */
440 jq0 = _mm_load_sd(charge+jnrA+0);
441 vdwjidx0A = 2*vdwtype[jnrA+0];
443 fjx0 = _mm_setzero_pd();
444 fjy0 = _mm_setzero_pd();
445 fjz0 = _mm_setzero_pd();
447 /**************************
448 * CALCULATE INTERACTIONS *
449 **************************/
451 r00 = _mm_mul_pd(rsq00,rinv00);
453 /* Compute parameters for interactions between i and j atoms */
454 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
456 /* Calculate table index by multiplying r with table scale and truncate to integer */
457 rt = _mm_mul_pd(r00,vftabscale);
458 vfitab = _mm_cvttpd_epi32(rt);
460 vfeps = _mm_frcz_pd(rt);
462 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
464 twovfeps = _mm_add_pd(vfeps,vfeps);
465 vfitab = _mm_slli_epi32(vfitab,3);
467 /* CUBIC SPLINE TABLE DISPERSION */
468 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
469 F = _mm_setzero_pd();
470 GMX_MM_TRANSPOSE2_PD(Y,F);
471 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
472 H = _mm_setzero_pd();
473 GMX_MM_TRANSPOSE2_PD(G,H);
474 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
475 VV = _mm_macc_pd(vfeps,Fp,Y);
476 vvdw6 = _mm_mul_pd(c6_00,VV);
477 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
478 fvdw6 = _mm_mul_pd(c6_00,FF);
480 /* CUBIC SPLINE TABLE REPULSION */
481 vfitab = _mm_add_epi32(vfitab,ifour);
482 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
483 F = _mm_setzero_pd();
484 GMX_MM_TRANSPOSE2_PD(Y,F);
485 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
486 H = _mm_setzero_pd();
487 GMX_MM_TRANSPOSE2_PD(G,H);
488 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
489 VV = _mm_macc_pd(vfeps,Fp,Y);
490 vvdw12 = _mm_mul_pd(c12_00,VV);
491 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
492 fvdw12 = _mm_mul_pd(c12_00,FF);
493 vvdw = _mm_add_pd(vvdw12,vvdw6);
494 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
496 /* Update potential sum for this i atom from the interaction with this j atom. */
497 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
498 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
502 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
504 /* Update vectorial force */
505 fix0 = _mm_macc_pd(dx00,fscal,fix0);
506 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
507 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
509 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
510 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
511 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
513 /**************************
514 * CALCULATE INTERACTIONS *
515 **************************/
517 if (gmx_mm_any_lt(rsq10,rcutoff2))
520 /* Compute parameters for interactions between i and j atoms */
521 qq10 = _mm_mul_pd(iq1,jq0);
523 /* REACTION-FIELD ELECTROSTATICS */
524 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
525 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
527 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
529 /* Update potential sum for this i atom from the interaction with this j atom. */
530 velec = _mm_and_pd(velec,cutoff_mask);
531 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
532 velecsum = _mm_add_pd(velecsum,velec);
536 fscal = _mm_and_pd(fscal,cutoff_mask);
538 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
540 /* Update vectorial force */
541 fix1 = _mm_macc_pd(dx10,fscal,fix1);
542 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
543 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
545 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
546 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
547 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
551 /**************************
552 * CALCULATE INTERACTIONS *
553 **************************/
555 if (gmx_mm_any_lt(rsq20,rcutoff2))
558 /* Compute parameters for interactions between i and j atoms */
559 qq20 = _mm_mul_pd(iq2,jq0);
561 /* REACTION-FIELD ELECTROSTATICS */
562 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
563 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
565 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
567 /* Update potential sum for this i atom from the interaction with this j atom. */
568 velec = _mm_and_pd(velec,cutoff_mask);
569 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
570 velecsum = _mm_add_pd(velecsum,velec);
574 fscal = _mm_and_pd(fscal,cutoff_mask);
576 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
578 /* Update vectorial force */
579 fix2 = _mm_macc_pd(dx20,fscal,fix2);
580 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
581 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
583 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
584 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
585 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 if (gmx_mm_any_lt(rsq30,rcutoff2))
596 /* Compute parameters for interactions between i and j atoms */
597 qq30 = _mm_mul_pd(iq3,jq0);
599 /* REACTION-FIELD ELECTROSTATICS */
600 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_macc_pd(krf,rsq30,rinv30),crf));
601 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
603 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm_and_pd(velec,cutoff_mask);
607 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
608 velecsum = _mm_add_pd(velecsum,velec);
612 fscal = _mm_and_pd(fscal,cutoff_mask);
614 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
616 /* Update vectorial force */
617 fix3 = _mm_macc_pd(dx30,fscal,fix3);
618 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
619 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
621 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
622 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
623 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
627 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
629 /* Inner loop uses 179 flops */
632 /* End of innermost loop */
634 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
635 f+i_coord_offset,fshift+i_shift_offset);
638 /* Update potential energies */
639 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
640 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
642 /* Increment number of inner iterations */
643 inneriter += j_index_end - j_index_start;
645 /* Outer loop uses 26 flops */
648 /* Increment number of outer iterations */
651 /* Update outer/inner flops */
653 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*179);
656 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_128_fma_double
657 * Electrostatics interaction: ReactionField
658 * VdW interaction: CubicSplineTable
659 * Geometry: Water4-Particle
660 * Calculate force/pot: Force
663 nb_kernel_ElecRFCut_VdwCSTab_GeomW4P1_F_avx_128_fma_double
664 (t_nblist * gmx_restrict nlist,
665 rvec * gmx_restrict xx,
666 rvec * gmx_restrict ff,
667 t_forcerec * gmx_restrict fr,
668 t_mdatoms * gmx_restrict mdatoms,
669 nb_kernel_data_t * gmx_restrict kernel_data,
670 t_nrnb * gmx_restrict nrnb)
672 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
673 * just 0 for non-waters.
674 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
675 * jnr indices corresponding to data put in the four positions in the SIMD register.
677 int i_shift_offset,i_coord_offset,outeriter,inneriter;
678 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
680 int j_coord_offsetA,j_coord_offsetB;
681 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
683 real *shiftvec,*fshift,*x,*f;
684 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
686 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
688 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
690 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
692 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
693 int vdwjidx0A,vdwjidx0B;
694 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
695 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
696 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
697 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
698 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
699 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
702 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
705 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
706 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
708 __m128i ifour = _mm_set1_epi32(4);
709 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
711 __m128d dummy_mask,cutoff_mask;
712 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
713 __m128d one = _mm_set1_pd(1.0);
714 __m128d two = _mm_set1_pd(2.0);
720 jindex = nlist->jindex;
722 shiftidx = nlist->shift;
724 shiftvec = fr->shift_vec[0];
725 fshift = fr->fshift[0];
726 facel = _mm_set1_pd(fr->epsfac);
727 charge = mdatoms->chargeA;
728 krf = _mm_set1_pd(fr->ic->k_rf);
729 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
730 crf = _mm_set1_pd(fr->ic->c_rf);
731 nvdwtype = fr->ntype;
733 vdwtype = mdatoms->typeA;
735 vftab = kernel_data->table_vdw->data;
736 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
738 /* Setup water-specific parameters */
739 inr = nlist->iinr[0];
740 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
741 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
742 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
743 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
745 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
746 rcutoff_scalar = fr->rcoulomb;
747 rcutoff = _mm_set1_pd(rcutoff_scalar);
748 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
750 /* Avoid stupid compiler warnings */
758 /* Start outer loop over neighborlists */
759 for(iidx=0; iidx<nri; iidx++)
761 /* Load shift vector for this list */
762 i_shift_offset = DIM*shiftidx[iidx];
764 /* Load limits for loop over neighbors */
765 j_index_start = jindex[iidx];
766 j_index_end = jindex[iidx+1];
768 /* Get outer coordinate index */
770 i_coord_offset = DIM*inr;
772 /* Load i particle coords and add shift vector */
773 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
774 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
776 fix0 = _mm_setzero_pd();
777 fiy0 = _mm_setzero_pd();
778 fiz0 = _mm_setzero_pd();
779 fix1 = _mm_setzero_pd();
780 fiy1 = _mm_setzero_pd();
781 fiz1 = _mm_setzero_pd();
782 fix2 = _mm_setzero_pd();
783 fiy2 = _mm_setzero_pd();
784 fiz2 = _mm_setzero_pd();
785 fix3 = _mm_setzero_pd();
786 fiy3 = _mm_setzero_pd();
787 fiz3 = _mm_setzero_pd();
789 /* Start inner kernel loop */
790 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
793 /* Get j neighbor index, and coordinate index */
796 j_coord_offsetA = DIM*jnrA;
797 j_coord_offsetB = DIM*jnrB;
799 /* load j atom coordinates */
800 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
803 /* Calculate displacement vector */
804 dx00 = _mm_sub_pd(ix0,jx0);
805 dy00 = _mm_sub_pd(iy0,jy0);
806 dz00 = _mm_sub_pd(iz0,jz0);
807 dx10 = _mm_sub_pd(ix1,jx0);
808 dy10 = _mm_sub_pd(iy1,jy0);
809 dz10 = _mm_sub_pd(iz1,jz0);
810 dx20 = _mm_sub_pd(ix2,jx0);
811 dy20 = _mm_sub_pd(iy2,jy0);
812 dz20 = _mm_sub_pd(iz2,jz0);
813 dx30 = _mm_sub_pd(ix3,jx0);
814 dy30 = _mm_sub_pd(iy3,jy0);
815 dz30 = _mm_sub_pd(iz3,jz0);
817 /* Calculate squared distance and things based on it */
818 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
819 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
820 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
821 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
823 rinv00 = gmx_mm_invsqrt_pd(rsq00);
824 rinv10 = gmx_mm_invsqrt_pd(rsq10);
825 rinv20 = gmx_mm_invsqrt_pd(rsq20);
826 rinv30 = gmx_mm_invsqrt_pd(rsq30);
828 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
829 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
830 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
832 /* Load parameters for j particles */
833 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
834 vdwjidx0A = 2*vdwtype[jnrA+0];
835 vdwjidx0B = 2*vdwtype[jnrB+0];
837 fjx0 = _mm_setzero_pd();
838 fjy0 = _mm_setzero_pd();
839 fjz0 = _mm_setzero_pd();
841 /**************************
842 * CALCULATE INTERACTIONS *
843 **************************/
845 r00 = _mm_mul_pd(rsq00,rinv00);
847 /* Compute parameters for interactions between i and j atoms */
848 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
849 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
851 /* Calculate table index by multiplying r with table scale and truncate to integer */
852 rt = _mm_mul_pd(r00,vftabscale);
853 vfitab = _mm_cvttpd_epi32(rt);
855 vfeps = _mm_frcz_pd(rt);
857 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
859 twovfeps = _mm_add_pd(vfeps,vfeps);
860 vfitab = _mm_slli_epi32(vfitab,3);
862 /* CUBIC SPLINE TABLE DISPERSION */
863 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
864 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
865 GMX_MM_TRANSPOSE2_PD(Y,F);
866 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
867 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
868 GMX_MM_TRANSPOSE2_PD(G,H);
869 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
870 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
871 fvdw6 = _mm_mul_pd(c6_00,FF);
873 /* CUBIC SPLINE TABLE REPULSION */
874 vfitab = _mm_add_epi32(vfitab,ifour);
875 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
876 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
877 GMX_MM_TRANSPOSE2_PD(Y,F);
878 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
879 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
880 GMX_MM_TRANSPOSE2_PD(G,H);
881 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
882 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
883 fvdw12 = _mm_mul_pd(c12_00,FF);
884 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
888 /* Update vectorial force */
889 fix0 = _mm_macc_pd(dx00,fscal,fix0);
890 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
891 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
893 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
894 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
895 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
897 /**************************
898 * CALCULATE INTERACTIONS *
899 **************************/
901 if (gmx_mm_any_lt(rsq10,rcutoff2))
904 /* Compute parameters for interactions between i and j atoms */
905 qq10 = _mm_mul_pd(iq1,jq0);
907 /* REACTION-FIELD ELECTROSTATICS */
908 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
910 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
914 fscal = _mm_and_pd(fscal,cutoff_mask);
916 /* Update vectorial force */
917 fix1 = _mm_macc_pd(dx10,fscal,fix1);
918 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
919 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
921 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
922 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
923 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
927 /**************************
928 * CALCULATE INTERACTIONS *
929 **************************/
931 if (gmx_mm_any_lt(rsq20,rcutoff2))
934 /* Compute parameters for interactions between i and j atoms */
935 qq20 = _mm_mul_pd(iq2,jq0);
937 /* REACTION-FIELD ELECTROSTATICS */
938 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
940 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
944 fscal = _mm_and_pd(fscal,cutoff_mask);
946 /* Update vectorial force */
947 fix2 = _mm_macc_pd(dx20,fscal,fix2);
948 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
949 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
951 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
952 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
953 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
957 /**************************
958 * CALCULATE INTERACTIONS *
959 **************************/
961 if (gmx_mm_any_lt(rsq30,rcutoff2))
964 /* Compute parameters for interactions between i and j atoms */
965 qq30 = _mm_mul_pd(iq3,jq0);
967 /* REACTION-FIELD ELECTROSTATICS */
968 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
970 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
974 fscal = _mm_and_pd(fscal,cutoff_mask);
976 /* Update vectorial force */
977 fix3 = _mm_macc_pd(dx30,fscal,fix3);
978 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
979 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
981 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
982 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
983 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
987 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
989 /* Inner loop uses 153 flops */
996 j_coord_offsetA = DIM*jnrA;
998 /* load j atom coordinates */
999 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1002 /* Calculate displacement vector */
1003 dx00 = _mm_sub_pd(ix0,jx0);
1004 dy00 = _mm_sub_pd(iy0,jy0);
1005 dz00 = _mm_sub_pd(iz0,jz0);
1006 dx10 = _mm_sub_pd(ix1,jx0);
1007 dy10 = _mm_sub_pd(iy1,jy0);
1008 dz10 = _mm_sub_pd(iz1,jz0);
1009 dx20 = _mm_sub_pd(ix2,jx0);
1010 dy20 = _mm_sub_pd(iy2,jy0);
1011 dz20 = _mm_sub_pd(iz2,jz0);
1012 dx30 = _mm_sub_pd(ix3,jx0);
1013 dy30 = _mm_sub_pd(iy3,jy0);
1014 dz30 = _mm_sub_pd(iz3,jz0);
1016 /* Calculate squared distance and things based on it */
1017 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1018 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1019 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1020 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1022 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1023 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1024 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1025 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1027 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1028 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1029 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1031 /* Load parameters for j particles */
1032 jq0 = _mm_load_sd(charge+jnrA+0);
1033 vdwjidx0A = 2*vdwtype[jnrA+0];
1035 fjx0 = _mm_setzero_pd();
1036 fjy0 = _mm_setzero_pd();
1037 fjz0 = _mm_setzero_pd();
1039 /**************************
1040 * CALCULATE INTERACTIONS *
1041 **************************/
1043 r00 = _mm_mul_pd(rsq00,rinv00);
1045 /* Compute parameters for interactions between i and j atoms */
1046 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1048 /* Calculate table index by multiplying r with table scale and truncate to integer */
1049 rt = _mm_mul_pd(r00,vftabscale);
1050 vfitab = _mm_cvttpd_epi32(rt);
1052 vfeps = _mm_frcz_pd(rt);
1054 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1056 twovfeps = _mm_add_pd(vfeps,vfeps);
1057 vfitab = _mm_slli_epi32(vfitab,3);
1059 /* CUBIC SPLINE TABLE DISPERSION */
1060 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1061 F = _mm_setzero_pd();
1062 GMX_MM_TRANSPOSE2_PD(Y,F);
1063 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1064 H = _mm_setzero_pd();
1065 GMX_MM_TRANSPOSE2_PD(G,H);
1066 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1067 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1068 fvdw6 = _mm_mul_pd(c6_00,FF);
1070 /* CUBIC SPLINE TABLE REPULSION */
1071 vfitab = _mm_add_epi32(vfitab,ifour);
1072 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1073 F = _mm_setzero_pd();
1074 GMX_MM_TRANSPOSE2_PD(Y,F);
1075 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1076 H = _mm_setzero_pd();
1077 GMX_MM_TRANSPOSE2_PD(G,H);
1078 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1079 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1080 fvdw12 = _mm_mul_pd(c12_00,FF);
1081 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1085 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1087 /* Update vectorial force */
1088 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1089 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1090 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1092 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1093 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1094 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1096 /**************************
1097 * CALCULATE INTERACTIONS *
1098 **************************/
1100 if (gmx_mm_any_lt(rsq10,rcutoff2))
1103 /* Compute parameters for interactions between i and j atoms */
1104 qq10 = _mm_mul_pd(iq1,jq0);
1106 /* REACTION-FIELD ELECTROSTATICS */
1107 felec = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1109 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1113 fscal = _mm_and_pd(fscal,cutoff_mask);
1115 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1117 /* Update vectorial force */
1118 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1119 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1120 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1122 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1123 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1124 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1128 /**************************
1129 * CALCULATE INTERACTIONS *
1130 **************************/
1132 if (gmx_mm_any_lt(rsq20,rcutoff2))
1135 /* Compute parameters for interactions between i and j atoms */
1136 qq20 = _mm_mul_pd(iq2,jq0);
1138 /* REACTION-FIELD ELECTROSTATICS */
1139 felec = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1141 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1145 fscal = _mm_and_pd(fscal,cutoff_mask);
1147 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1149 /* Update vectorial force */
1150 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1151 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1152 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1154 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1155 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1156 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1160 /**************************
1161 * CALCULATE INTERACTIONS *
1162 **************************/
1164 if (gmx_mm_any_lt(rsq30,rcutoff2))
1167 /* Compute parameters for interactions between i and j atoms */
1168 qq30 = _mm_mul_pd(iq3,jq0);
1170 /* REACTION-FIELD ELECTROSTATICS */
1171 felec = _mm_mul_pd(qq30,_mm_msub_pd(rinv30,rinvsq30,krf2));
1173 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1177 fscal = _mm_and_pd(fscal,cutoff_mask);
1179 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1181 /* Update vectorial force */
1182 fix3 = _mm_macc_pd(dx30,fscal,fix3);
1183 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
1184 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
1186 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
1187 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
1188 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
1192 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1194 /* Inner loop uses 153 flops */
1197 /* End of innermost loop */
1199 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1200 f+i_coord_offset,fshift+i_shift_offset);
1202 /* Increment number of inner iterations */
1203 inneriter += j_index_end - j_index_start;
1205 /* Outer loop uses 24 flops */
1208 /* Increment number of outer iterations */
1211 /* Update outer/inner flops */
1213 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*153);