2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_double.h"
34 #include "kernelutil_x86_sse4_1_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse4_1_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sse4_1_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;
72 int vdwjidx0A,vdwjidx0B;
73 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
76 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
77 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
80 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
83 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
84 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
85 __m128d dummy_mask,cutoff_mask;
86 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
87 __m128d one = _mm_set1_pd(1.0);
88 __m128d two = _mm_set1_pd(2.0);
94 jindex = nlist->jindex;
96 shiftidx = nlist->shift;
98 shiftvec = fr->shift_vec[0];
99 fshift = fr->fshift[0];
100 facel = _mm_set1_pd(fr->epsfac);
101 charge = mdatoms->chargeA;
102 krf = _mm_set1_pd(fr->ic->k_rf);
103 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
104 crf = _mm_set1_pd(fr->ic->c_rf);
105 nvdwtype = fr->ntype;
107 vdwtype = mdatoms->typeA;
109 /* Setup water-specific parameters */
110 inr = nlist->iinr[0];
111 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
112 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
113 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
114 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
116 /* Avoid stupid compiler warnings */
124 /* Start outer loop over neighborlists */
125 for(iidx=0; iidx<nri; iidx++)
127 /* Load shift vector for this list */
128 i_shift_offset = DIM*shiftidx[iidx];
130 /* Load limits for loop over neighbors */
131 j_index_start = jindex[iidx];
132 j_index_end = jindex[iidx+1];
134 /* Get outer coordinate index */
136 i_coord_offset = DIM*inr;
138 /* Load i particle coords and add shift vector */
139 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
140 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
142 fix0 = _mm_setzero_pd();
143 fiy0 = _mm_setzero_pd();
144 fiz0 = _mm_setzero_pd();
145 fix1 = _mm_setzero_pd();
146 fiy1 = _mm_setzero_pd();
147 fiz1 = _mm_setzero_pd();
148 fix2 = _mm_setzero_pd();
149 fiy2 = _mm_setzero_pd();
150 fiz2 = _mm_setzero_pd();
152 /* Reset potential sums */
153 velecsum = _mm_setzero_pd();
154 vvdwsum = _mm_setzero_pd();
156 /* Start inner kernel loop */
157 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
160 /* Get j neighbor index, and coordinate index */
163 j_coord_offsetA = DIM*jnrA;
164 j_coord_offsetB = DIM*jnrB;
166 /* load j atom coordinates */
167 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
170 /* Calculate displacement vector */
171 dx00 = _mm_sub_pd(ix0,jx0);
172 dy00 = _mm_sub_pd(iy0,jy0);
173 dz00 = _mm_sub_pd(iz0,jz0);
174 dx10 = _mm_sub_pd(ix1,jx0);
175 dy10 = _mm_sub_pd(iy1,jy0);
176 dz10 = _mm_sub_pd(iz1,jz0);
177 dx20 = _mm_sub_pd(ix2,jx0);
178 dy20 = _mm_sub_pd(iy2,jy0);
179 dz20 = _mm_sub_pd(iz2,jz0);
181 /* Calculate squared distance and things based on it */
182 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
183 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
184 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
186 rinv00 = gmx_mm_invsqrt_pd(rsq00);
187 rinv10 = gmx_mm_invsqrt_pd(rsq10);
188 rinv20 = gmx_mm_invsqrt_pd(rsq20);
190 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
191 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
192 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
194 /* Load parameters for j particles */
195 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
196 vdwjidx0A = 2*vdwtype[jnrA+0];
197 vdwjidx0B = 2*vdwtype[jnrB+0];
199 fjx0 = _mm_setzero_pd();
200 fjy0 = _mm_setzero_pd();
201 fjz0 = _mm_setzero_pd();
203 /**************************
204 * CALCULATE INTERACTIONS *
205 **************************/
207 /* Compute parameters for interactions between i and j atoms */
208 qq00 = _mm_mul_pd(iq0,jq0);
209 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
210 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
212 /* REACTION-FIELD ELECTROSTATICS */
213 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
214 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
216 /* LENNARD-JONES DISPERSION/REPULSION */
218 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
219 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
220 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
221 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
222 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
224 /* Update potential sum for this i atom from the interaction with this j atom. */
225 velecsum = _mm_add_pd(velecsum,velec);
226 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
228 fscal = _mm_add_pd(felec,fvdw);
230 /* Calculate temporary vectorial force */
231 tx = _mm_mul_pd(fscal,dx00);
232 ty = _mm_mul_pd(fscal,dy00);
233 tz = _mm_mul_pd(fscal,dz00);
235 /* Update vectorial force */
236 fix0 = _mm_add_pd(fix0,tx);
237 fiy0 = _mm_add_pd(fiy0,ty);
238 fiz0 = _mm_add_pd(fiz0,tz);
240 fjx0 = _mm_add_pd(fjx0,tx);
241 fjy0 = _mm_add_pd(fjy0,ty);
242 fjz0 = _mm_add_pd(fjz0,tz);
244 /**************************
245 * CALCULATE INTERACTIONS *
246 **************************/
248 /* Compute parameters for interactions between i and j atoms */
249 qq10 = _mm_mul_pd(iq1,jq0);
251 /* REACTION-FIELD ELECTROSTATICS */
252 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
253 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
255 /* Update potential sum for this i atom from the interaction with this j atom. */
256 velecsum = _mm_add_pd(velecsum,velec);
260 /* Calculate temporary vectorial force */
261 tx = _mm_mul_pd(fscal,dx10);
262 ty = _mm_mul_pd(fscal,dy10);
263 tz = _mm_mul_pd(fscal,dz10);
265 /* Update vectorial force */
266 fix1 = _mm_add_pd(fix1,tx);
267 fiy1 = _mm_add_pd(fiy1,ty);
268 fiz1 = _mm_add_pd(fiz1,tz);
270 fjx0 = _mm_add_pd(fjx0,tx);
271 fjy0 = _mm_add_pd(fjy0,ty);
272 fjz0 = _mm_add_pd(fjz0,tz);
274 /**************************
275 * CALCULATE INTERACTIONS *
276 **************************/
278 /* Compute parameters for interactions between i and j atoms */
279 qq20 = _mm_mul_pd(iq2,jq0);
281 /* REACTION-FIELD ELECTROSTATICS */
282 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
283 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velecsum = _mm_add_pd(velecsum,velec);
290 /* Calculate temporary vectorial force */
291 tx = _mm_mul_pd(fscal,dx20);
292 ty = _mm_mul_pd(fscal,dy20);
293 tz = _mm_mul_pd(fscal,dz20);
295 /* Update vectorial force */
296 fix2 = _mm_add_pd(fix2,tx);
297 fiy2 = _mm_add_pd(fiy2,ty);
298 fiz2 = _mm_add_pd(fiz2,tz);
300 fjx0 = _mm_add_pd(fjx0,tx);
301 fjy0 = _mm_add_pd(fjy0,ty);
302 fjz0 = _mm_add_pd(fjz0,tz);
304 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
306 /* Inner loop uses 111 flops */
313 j_coord_offsetA = DIM*jnrA;
315 /* load j atom coordinates */
316 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
319 /* Calculate displacement vector */
320 dx00 = _mm_sub_pd(ix0,jx0);
321 dy00 = _mm_sub_pd(iy0,jy0);
322 dz00 = _mm_sub_pd(iz0,jz0);
323 dx10 = _mm_sub_pd(ix1,jx0);
324 dy10 = _mm_sub_pd(iy1,jy0);
325 dz10 = _mm_sub_pd(iz1,jz0);
326 dx20 = _mm_sub_pd(ix2,jx0);
327 dy20 = _mm_sub_pd(iy2,jy0);
328 dz20 = _mm_sub_pd(iz2,jz0);
330 /* Calculate squared distance and things based on it */
331 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
332 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
333 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
335 rinv00 = gmx_mm_invsqrt_pd(rsq00);
336 rinv10 = gmx_mm_invsqrt_pd(rsq10);
337 rinv20 = gmx_mm_invsqrt_pd(rsq20);
339 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
340 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
341 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
343 /* Load parameters for j particles */
344 jq0 = _mm_load_sd(charge+jnrA+0);
345 vdwjidx0A = 2*vdwtype[jnrA+0];
347 fjx0 = _mm_setzero_pd();
348 fjy0 = _mm_setzero_pd();
349 fjz0 = _mm_setzero_pd();
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 /* Compute parameters for interactions between i and j atoms */
356 qq00 = _mm_mul_pd(iq0,jq0);
357 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
359 /* REACTION-FIELD ELECTROSTATICS */
360 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
361 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
363 /* LENNARD-JONES DISPERSION/REPULSION */
365 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
366 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
367 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
368 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
369 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
373 velecsum = _mm_add_pd(velecsum,velec);
374 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
375 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
377 fscal = _mm_add_pd(felec,fvdw);
379 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_pd(fscal,dx00);
383 ty = _mm_mul_pd(fscal,dy00);
384 tz = _mm_mul_pd(fscal,dz00);
386 /* Update vectorial force */
387 fix0 = _mm_add_pd(fix0,tx);
388 fiy0 = _mm_add_pd(fiy0,ty);
389 fiz0 = _mm_add_pd(fiz0,tz);
391 fjx0 = _mm_add_pd(fjx0,tx);
392 fjy0 = _mm_add_pd(fjy0,ty);
393 fjz0 = _mm_add_pd(fjz0,tz);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 /* Compute parameters for interactions between i and j atoms */
400 qq10 = _mm_mul_pd(iq1,jq0);
402 /* REACTION-FIELD ELECTROSTATICS */
403 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
404 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
408 velecsum = _mm_add_pd(velecsum,velec);
412 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
414 /* Calculate temporary vectorial force */
415 tx = _mm_mul_pd(fscal,dx10);
416 ty = _mm_mul_pd(fscal,dy10);
417 tz = _mm_mul_pd(fscal,dz10);
419 /* Update vectorial force */
420 fix1 = _mm_add_pd(fix1,tx);
421 fiy1 = _mm_add_pd(fiy1,ty);
422 fiz1 = _mm_add_pd(fiz1,tz);
424 fjx0 = _mm_add_pd(fjx0,tx);
425 fjy0 = _mm_add_pd(fjy0,ty);
426 fjz0 = _mm_add_pd(fjz0,tz);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 /* Compute parameters for interactions between i and j atoms */
433 qq20 = _mm_mul_pd(iq2,jq0);
435 /* REACTION-FIELD ELECTROSTATICS */
436 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
437 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
439 /* Update potential sum for this i atom from the interaction with this j atom. */
440 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
441 velecsum = _mm_add_pd(velecsum,velec);
445 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
447 /* Calculate temporary vectorial force */
448 tx = _mm_mul_pd(fscal,dx20);
449 ty = _mm_mul_pd(fscal,dy20);
450 tz = _mm_mul_pd(fscal,dz20);
452 /* Update vectorial force */
453 fix2 = _mm_add_pd(fix2,tx);
454 fiy2 = _mm_add_pd(fiy2,ty);
455 fiz2 = _mm_add_pd(fiz2,tz);
457 fjx0 = _mm_add_pd(fjx0,tx);
458 fjy0 = _mm_add_pd(fjy0,ty);
459 fjz0 = _mm_add_pd(fjz0,tz);
461 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
463 /* Inner loop uses 111 flops */
466 /* End of innermost loop */
468 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
469 f+i_coord_offset,fshift+i_shift_offset);
472 /* Update potential energies */
473 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
474 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
476 /* Increment number of inner iterations */
477 inneriter += j_index_end - j_index_start;
479 /* Outer loop uses 20 flops */
482 /* Increment number of outer iterations */
485 /* Update outer/inner flops */
487 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*111);
490 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_double
491 * Electrostatics interaction: ReactionField
492 * VdW interaction: LennardJones
493 * Geometry: Water3-Particle
494 * Calculate force/pot: Force
497 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sse4_1_double
498 (t_nblist * gmx_restrict nlist,
499 rvec * gmx_restrict xx,
500 rvec * gmx_restrict ff,
501 t_forcerec * gmx_restrict fr,
502 t_mdatoms * gmx_restrict mdatoms,
503 nb_kernel_data_t * gmx_restrict kernel_data,
504 t_nrnb * gmx_restrict nrnb)
506 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
507 * just 0 for non-waters.
508 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
509 * jnr indices corresponding to data put in the four positions in the SIMD register.
511 int i_shift_offset,i_coord_offset,outeriter,inneriter;
512 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
514 int j_coord_offsetA,j_coord_offsetB;
515 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
517 real *shiftvec,*fshift,*x,*f;
518 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
520 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
522 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
524 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
525 int vdwjidx0A,vdwjidx0B;
526 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
527 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
528 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
529 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
530 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
533 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
536 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
537 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
538 __m128d dummy_mask,cutoff_mask;
539 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
540 __m128d one = _mm_set1_pd(1.0);
541 __m128d two = _mm_set1_pd(2.0);
547 jindex = nlist->jindex;
549 shiftidx = nlist->shift;
551 shiftvec = fr->shift_vec[0];
552 fshift = fr->fshift[0];
553 facel = _mm_set1_pd(fr->epsfac);
554 charge = mdatoms->chargeA;
555 krf = _mm_set1_pd(fr->ic->k_rf);
556 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
557 crf = _mm_set1_pd(fr->ic->c_rf);
558 nvdwtype = fr->ntype;
560 vdwtype = mdatoms->typeA;
562 /* Setup water-specific parameters */
563 inr = nlist->iinr[0];
564 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
565 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
566 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
567 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
569 /* Avoid stupid compiler warnings */
577 /* Start outer loop over neighborlists */
578 for(iidx=0; iidx<nri; iidx++)
580 /* Load shift vector for this list */
581 i_shift_offset = DIM*shiftidx[iidx];
583 /* Load limits for loop over neighbors */
584 j_index_start = jindex[iidx];
585 j_index_end = jindex[iidx+1];
587 /* Get outer coordinate index */
589 i_coord_offset = DIM*inr;
591 /* Load i particle coords and add shift vector */
592 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
593 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
595 fix0 = _mm_setzero_pd();
596 fiy0 = _mm_setzero_pd();
597 fiz0 = _mm_setzero_pd();
598 fix1 = _mm_setzero_pd();
599 fiy1 = _mm_setzero_pd();
600 fiz1 = _mm_setzero_pd();
601 fix2 = _mm_setzero_pd();
602 fiy2 = _mm_setzero_pd();
603 fiz2 = _mm_setzero_pd();
605 /* Start inner kernel loop */
606 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
609 /* Get j neighbor index, and coordinate index */
612 j_coord_offsetA = DIM*jnrA;
613 j_coord_offsetB = DIM*jnrB;
615 /* load j atom coordinates */
616 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
619 /* Calculate displacement vector */
620 dx00 = _mm_sub_pd(ix0,jx0);
621 dy00 = _mm_sub_pd(iy0,jy0);
622 dz00 = _mm_sub_pd(iz0,jz0);
623 dx10 = _mm_sub_pd(ix1,jx0);
624 dy10 = _mm_sub_pd(iy1,jy0);
625 dz10 = _mm_sub_pd(iz1,jz0);
626 dx20 = _mm_sub_pd(ix2,jx0);
627 dy20 = _mm_sub_pd(iy2,jy0);
628 dz20 = _mm_sub_pd(iz2,jz0);
630 /* Calculate squared distance and things based on it */
631 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
632 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
633 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
635 rinv00 = gmx_mm_invsqrt_pd(rsq00);
636 rinv10 = gmx_mm_invsqrt_pd(rsq10);
637 rinv20 = gmx_mm_invsqrt_pd(rsq20);
639 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
640 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
641 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
643 /* Load parameters for j particles */
644 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
645 vdwjidx0A = 2*vdwtype[jnrA+0];
646 vdwjidx0B = 2*vdwtype[jnrB+0];
648 fjx0 = _mm_setzero_pd();
649 fjy0 = _mm_setzero_pd();
650 fjz0 = _mm_setzero_pd();
652 /**************************
653 * CALCULATE INTERACTIONS *
654 **************************/
656 /* Compute parameters for interactions between i and j atoms */
657 qq00 = _mm_mul_pd(iq0,jq0);
658 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
659 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
661 /* REACTION-FIELD ELECTROSTATICS */
662 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
664 /* LENNARD-JONES DISPERSION/REPULSION */
666 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
667 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
669 fscal = _mm_add_pd(felec,fvdw);
671 /* Calculate temporary vectorial force */
672 tx = _mm_mul_pd(fscal,dx00);
673 ty = _mm_mul_pd(fscal,dy00);
674 tz = _mm_mul_pd(fscal,dz00);
676 /* Update vectorial force */
677 fix0 = _mm_add_pd(fix0,tx);
678 fiy0 = _mm_add_pd(fiy0,ty);
679 fiz0 = _mm_add_pd(fiz0,tz);
681 fjx0 = _mm_add_pd(fjx0,tx);
682 fjy0 = _mm_add_pd(fjy0,ty);
683 fjz0 = _mm_add_pd(fjz0,tz);
685 /**************************
686 * CALCULATE INTERACTIONS *
687 **************************/
689 /* Compute parameters for interactions between i and j atoms */
690 qq10 = _mm_mul_pd(iq1,jq0);
692 /* REACTION-FIELD ELECTROSTATICS */
693 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
697 /* Calculate temporary vectorial force */
698 tx = _mm_mul_pd(fscal,dx10);
699 ty = _mm_mul_pd(fscal,dy10);
700 tz = _mm_mul_pd(fscal,dz10);
702 /* Update vectorial force */
703 fix1 = _mm_add_pd(fix1,tx);
704 fiy1 = _mm_add_pd(fiy1,ty);
705 fiz1 = _mm_add_pd(fiz1,tz);
707 fjx0 = _mm_add_pd(fjx0,tx);
708 fjy0 = _mm_add_pd(fjy0,ty);
709 fjz0 = _mm_add_pd(fjz0,tz);
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
715 /* Compute parameters for interactions between i and j atoms */
716 qq20 = _mm_mul_pd(iq2,jq0);
718 /* REACTION-FIELD ELECTROSTATICS */
719 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
723 /* Calculate temporary vectorial force */
724 tx = _mm_mul_pd(fscal,dx20);
725 ty = _mm_mul_pd(fscal,dy20);
726 tz = _mm_mul_pd(fscal,dz20);
728 /* Update vectorial force */
729 fix2 = _mm_add_pd(fix2,tx);
730 fiy2 = _mm_add_pd(fiy2,ty);
731 fiz2 = _mm_add_pd(fiz2,tz);
733 fjx0 = _mm_add_pd(fjx0,tx);
734 fjy0 = _mm_add_pd(fjy0,ty);
735 fjz0 = _mm_add_pd(fjz0,tz);
737 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
739 /* Inner loop uses 91 flops */
746 j_coord_offsetA = DIM*jnrA;
748 /* load j atom coordinates */
749 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
752 /* Calculate displacement vector */
753 dx00 = _mm_sub_pd(ix0,jx0);
754 dy00 = _mm_sub_pd(iy0,jy0);
755 dz00 = _mm_sub_pd(iz0,jz0);
756 dx10 = _mm_sub_pd(ix1,jx0);
757 dy10 = _mm_sub_pd(iy1,jy0);
758 dz10 = _mm_sub_pd(iz1,jz0);
759 dx20 = _mm_sub_pd(ix2,jx0);
760 dy20 = _mm_sub_pd(iy2,jy0);
761 dz20 = _mm_sub_pd(iz2,jz0);
763 /* Calculate squared distance and things based on it */
764 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
765 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
766 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
768 rinv00 = gmx_mm_invsqrt_pd(rsq00);
769 rinv10 = gmx_mm_invsqrt_pd(rsq10);
770 rinv20 = gmx_mm_invsqrt_pd(rsq20);
772 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
773 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
774 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
776 /* Load parameters for j particles */
777 jq0 = _mm_load_sd(charge+jnrA+0);
778 vdwjidx0A = 2*vdwtype[jnrA+0];
780 fjx0 = _mm_setzero_pd();
781 fjy0 = _mm_setzero_pd();
782 fjz0 = _mm_setzero_pd();
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
788 /* Compute parameters for interactions between i and j atoms */
789 qq00 = _mm_mul_pd(iq0,jq0);
790 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
792 /* REACTION-FIELD ELECTROSTATICS */
793 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
795 /* LENNARD-JONES DISPERSION/REPULSION */
797 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
798 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
800 fscal = _mm_add_pd(felec,fvdw);
802 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
804 /* Calculate temporary vectorial force */
805 tx = _mm_mul_pd(fscal,dx00);
806 ty = _mm_mul_pd(fscal,dy00);
807 tz = _mm_mul_pd(fscal,dz00);
809 /* Update vectorial force */
810 fix0 = _mm_add_pd(fix0,tx);
811 fiy0 = _mm_add_pd(fiy0,ty);
812 fiz0 = _mm_add_pd(fiz0,tz);
814 fjx0 = _mm_add_pd(fjx0,tx);
815 fjy0 = _mm_add_pd(fjy0,ty);
816 fjz0 = _mm_add_pd(fjz0,tz);
818 /**************************
819 * CALCULATE INTERACTIONS *
820 **************************/
822 /* Compute parameters for interactions between i and j atoms */
823 qq10 = _mm_mul_pd(iq1,jq0);
825 /* REACTION-FIELD ELECTROSTATICS */
826 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
830 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
832 /* Calculate temporary vectorial force */
833 tx = _mm_mul_pd(fscal,dx10);
834 ty = _mm_mul_pd(fscal,dy10);
835 tz = _mm_mul_pd(fscal,dz10);
837 /* Update vectorial force */
838 fix1 = _mm_add_pd(fix1,tx);
839 fiy1 = _mm_add_pd(fiy1,ty);
840 fiz1 = _mm_add_pd(fiz1,tz);
842 fjx0 = _mm_add_pd(fjx0,tx);
843 fjy0 = _mm_add_pd(fjy0,ty);
844 fjz0 = _mm_add_pd(fjz0,tz);
846 /**************************
847 * CALCULATE INTERACTIONS *
848 **************************/
850 /* Compute parameters for interactions between i and j atoms */
851 qq20 = _mm_mul_pd(iq2,jq0);
853 /* REACTION-FIELD ELECTROSTATICS */
854 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
858 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
860 /* Calculate temporary vectorial force */
861 tx = _mm_mul_pd(fscal,dx20);
862 ty = _mm_mul_pd(fscal,dy20);
863 tz = _mm_mul_pd(fscal,dz20);
865 /* Update vectorial force */
866 fix2 = _mm_add_pd(fix2,tx);
867 fiy2 = _mm_add_pd(fiy2,ty);
868 fiz2 = _mm_add_pd(fiz2,tz);
870 fjx0 = _mm_add_pd(fjx0,tx);
871 fjy0 = _mm_add_pd(fjy0,ty);
872 fjz0 = _mm_add_pd(fjz0,tz);
874 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
876 /* Inner loop uses 91 flops */
879 /* End of innermost loop */
881 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
882 f+i_coord_offset,fshift+i_shift_offset);
884 /* Increment number of inner iterations */
885 inneriter += j_index_end - j_index_start;
887 /* Outer loop uses 18 flops */
890 /* Increment number of outer iterations */
893 /* Update outer/inner flops */
895 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*91);