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_VdwLJ_GeomW4P1_VF_sse2_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwLJ_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);
88 __m128d dummy_mask,cutoff_mask;
89 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
90 __m128d one = _mm_set1_pd(1.0);
91 __m128d two = _mm_set1_pd(2.0);
97 jindex = nlist->jindex;
99 shiftidx = nlist->shift;
101 shiftvec = fr->shift_vec[0];
102 fshift = fr->fshift[0];
103 facel = _mm_set1_pd(fr->epsfac);
104 charge = mdatoms->chargeA;
105 krf = _mm_set1_pd(fr->ic->k_rf);
106 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
107 crf = _mm_set1_pd(fr->ic->c_rf);
108 nvdwtype = fr->ntype;
110 vdwtype = mdatoms->typeA;
112 /* Setup water-specific parameters */
113 inr = nlist->iinr[0];
114 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
115 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
116 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
117 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
119 /* Avoid stupid compiler warnings */
127 /* Start outer loop over neighborlists */
128 for(iidx=0; iidx<nri; iidx++)
130 /* Load shift vector for this list */
131 i_shift_offset = DIM*shiftidx[iidx];
133 /* Load limits for loop over neighbors */
134 j_index_start = jindex[iidx];
135 j_index_end = jindex[iidx+1];
137 /* Get outer coordinate index */
139 i_coord_offset = DIM*inr;
141 /* Load i particle coords and add shift vector */
142 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
143 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
145 fix0 = _mm_setzero_pd();
146 fiy0 = _mm_setzero_pd();
147 fiz0 = _mm_setzero_pd();
148 fix1 = _mm_setzero_pd();
149 fiy1 = _mm_setzero_pd();
150 fiz1 = _mm_setzero_pd();
151 fix2 = _mm_setzero_pd();
152 fiy2 = _mm_setzero_pd();
153 fiz2 = _mm_setzero_pd();
154 fix3 = _mm_setzero_pd();
155 fiy3 = _mm_setzero_pd();
156 fiz3 = _mm_setzero_pd();
158 /* Reset potential sums */
159 velecsum = _mm_setzero_pd();
160 vvdwsum = _mm_setzero_pd();
162 /* Start inner kernel loop */
163 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
166 /* Get j neighbor index, and coordinate index */
169 j_coord_offsetA = DIM*jnrA;
170 j_coord_offsetB = DIM*jnrB;
172 /* load j atom coordinates */
173 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
176 /* Calculate displacement vector */
177 dx00 = _mm_sub_pd(ix0,jx0);
178 dy00 = _mm_sub_pd(iy0,jy0);
179 dz00 = _mm_sub_pd(iz0,jz0);
180 dx10 = _mm_sub_pd(ix1,jx0);
181 dy10 = _mm_sub_pd(iy1,jy0);
182 dz10 = _mm_sub_pd(iz1,jz0);
183 dx20 = _mm_sub_pd(ix2,jx0);
184 dy20 = _mm_sub_pd(iy2,jy0);
185 dz20 = _mm_sub_pd(iz2,jz0);
186 dx30 = _mm_sub_pd(ix3,jx0);
187 dy30 = _mm_sub_pd(iy3,jy0);
188 dz30 = _mm_sub_pd(iz3,jz0);
190 /* Calculate squared distance and things based on it */
191 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
192 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
193 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
194 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
196 rinv10 = gmx_mm_invsqrt_pd(rsq10);
197 rinv20 = gmx_mm_invsqrt_pd(rsq20);
198 rinv30 = gmx_mm_invsqrt_pd(rsq30);
200 rinvsq00 = gmx_mm_inv_pd(rsq00);
201 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
202 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
203 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
205 /* Load parameters for j particles */
206 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
207 vdwjidx0A = 2*vdwtype[jnrA+0];
208 vdwjidx0B = 2*vdwtype[jnrB+0];
210 fjx0 = _mm_setzero_pd();
211 fjy0 = _mm_setzero_pd();
212 fjz0 = _mm_setzero_pd();
214 /**************************
215 * CALCULATE INTERACTIONS *
216 **************************/
218 /* Compute parameters for interactions between i and j atoms */
219 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
220 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
222 /* LENNARD-JONES DISPERSION/REPULSION */
224 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
225 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
226 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
227 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
228 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
230 /* Update potential sum for this i atom from the interaction with this j atom. */
231 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
235 /* Calculate temporary vectorial force */
236 tx = _mm_mul_pd(fscal,dx00);
237 ty = _mm_mul_pd(fscal,dy00);
238 tz = _mm_mul_pd(fscal,dz00);
240 /* Update vectorial force */
241 fix0 = _mm_add_pd(fix0,tx);
242 fiy0 = _mm_add_pd(fiy0,ty);
243 fiz0 = _mm_add_pd(fiz0,tz);
245 fjx0 = _mm_add_pd(fjx0,tx);
246 fjy0 = _mm_add_pd(fjy0,ty);
247 fjz0 = _mm_add_pd(fjz0,tz);
249 /**************************
250 * CALCULATE INTERACTIONS *
251 **************************/
253 /* Compute parameters for interactions between i and j atoms */
254 qq10 = _mm_mul_pd(iq1,jq0);
256 /* REACTION-FIELD ELECTROSTATICS */
257 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
258 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
260 /* Update potential sum for this i atom from the interaction with this j atom. */
261 velecsum = _mm_add_pd(velecsum,velec);
265 /* Calculate temporary vectorial force */
266 tx = _mm_mul_pd(fscal,dx10);
267 ty = _mm_mul_pd(fscal,dy10);
268 tz = _mm_mul_pd(fscal,dz10);
270 /* Update vectorial force */
271 fix1 = _mm_add_pd(fix1,tx);
272 fiy1 = _mm_add_pd(fiy1,ty);
273 fiz1 = _mm_add_pd(fiz1,tz);
275 fjx0 = _mm_add_pd(fjx0,tx);
276 fjy0 = _mm_add_pd(fjy0,ty);
277 fjz0 = _mm_add_pd(fjz0,tz);
279 /**************************
280 * CALCULATE INTERACTIONS *
281 **************************/
283 /* Compute parameters for interactions between i and j atoms */
284 qq20 = _mm_mul_pd(iq2,jq0);
286 /* REACTION-FIELD ELECTROSTATICS */
287 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
288 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
290 /* Update potential sum for this i atom from the interaction with this j atom. */
291 velecsum = _mm_add_pd(velecsum,velec);
295 /* Calculate temporary vectorial force */
296 tx = _mm_mul_pd(fscal,dx20);
297 ty = _mm_mul_pd(fscal,dy20);
298 tz = _mm_mul_pd(fscal,dz20);
300 /* Update vectorial force */
301 fix2 = _mm_add_pd(fix2,tx);
302 fiy2 = _mm_add_pd(fiy2,ty);
303 fiz2 = _mm_add_pd(fiz2,tz);
305 fjx0 = _mm_add_pd(fjx0,tx);
306 fjy0 = _mm_add_pd(fjy0,ty);
307 fjz0 = _mm_add_pd(fjz0,tz);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 /* Compute parameters for interactions between i and j atoms */
314 qq30 = _mm_mul_pd(iq3,jq0);
316 /* REACTION-FIELD ELECTROSTATICS */
317 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
318 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
320 /* Update potential sum for this i atom from the interaction with this j atom. */
321 velecsum = _mm_add_pd(velecsum,velec);
325 /* Calculate temporary vectorial force */
326 tx = _mm_mul_pd(fscal,dx30);
327 ty = _mm_mul_pd(fscal,dy30);
328 tz = _mm_mul_pd(fscal,dz30);
330 /* Update vectorial force */
331 fix3 = _mm_add_pd(fix3,tx);
332 fiy3 = _mm_add_pd(fiy3,ty);
333 fiz3 = _mm_add_pd(fiz3,tz);
335 fjx0 = _mm_add_pd(fjx0,tx);
336 fjy0 = _mm_add_pd(fjy0,ty);
337 fjz0 = _mm_add_pd(fjz0,tz);
339 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
341 /* Inner loop uses 131 flops */
348 j_coord_offsetA = DIM*jnrA;
350 /* load j atom coordinates */
351 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
354 /* Calculate displacement vector */
355 dx00 = _mm_sub_pd(ix0,jx0);
356 dy00 = _mm_sub_pd(iy0,jy0);
357 dz00 = _mm_sub_pd(iz0,jz0);
358 dx10 = _mm_sub_pd(ix1,jx0);
359 dy10 = _mm_sub_pd(iy1,jy0);
360 dz10 = _mm_sub_pd(iz1,jz0);
361 dx20 = _mm_sub_pd(ix2,jx0);
362 dy20 = _mm_sub_pd(iy2,jy0);
363 dz20 = _mm_sub_pd(iz2,jz0);
364 dx30 = _mm_sub_pd(ix3,jx0);
365 dy30 = _mm_sub_pd(iy3,jy0);
366 dz30 = _mm_sub_pd(iz3,jz0);
368 /* Calculate squared distance and things based on it */
369 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
370 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
371 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
372 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
374 rinv10 = gmx_mm_invsqrt_pd(rsq10);
375 rinv20 = gmx_mm_invsqrt_pd(rsq20);
376 rinv30 = gmx_mm_invsqrt_pd(rsq30);
378 rinvsq00 = gmx_mm_inv_pd(rsq00);
379 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
380 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
381 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
383 /* Load parameters for j particles */
384 jq0 = _mm_load_sd(charge+jnrA+0);
385 vdwjidx0A = 2*vdwtype[jnrA+0];
387 fjx0 = _mm_setzero_pd();
388 fjy0 = _mm_setzero_pd();
389 fjz0 = _mm_setzero_pd();
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
395 /* Compute parameters for interactions between i and j atoms */
396 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
398 /* LENNARD-JONES DISPERSION/REPULSION */
400 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
401 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
402 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
403 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
404 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
408 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
412 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
414 /* Calculate temporary vectorial force */
415 tx = _mm_mul_pd(fscal,dx00);
416 ty = _mm_mul_pd(fscal,dy00);
417 tz = _mm_mul_pd(fscal,dz00);
419 /* Update vectorial force */
420 fix0 = _mm_add_pd(fix0,tx);
421 fiy0 = _mm_add_pd(fiy0,ty);
422 fiz0 = _mm_add_pd(fiz0,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 qq10 = _mm_mul_pd(iq1,jq0);
435 /* REACTION-FIELD ELECTROSTATICS */
436 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
437 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),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,dx10);
449 ty = _mm_mul_pd(fscal,dy10);
450 tz = _mm_mul_pd(fscal,dz10);
452 /* Update vectorial force */
453 fix1 = _mm_add_pd(fix1,tx);
454 fiy1 = _mm_add_pd(fiy1,ty);
455 fiz1 = _mm_add_pd(fiz1,tz);
457 fjx0 = _mm_add_pd(fjx0,tx);
458 fjy0 = _mm_add_pd(fjy0,ty);
459 fjz0 = _mm_add_pd(fjz0,tz);
461 /**************************
462 * CALCULATE INTERACTIONS *
463 **************************/
465 /* Compute parameters for interactions between i and j atoms */
466 qq20 = _mm_mul_pd(iq2,jq0);
468 /* REACTION-FIELD ELECTROSTATICS */
469 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
470 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
474 velecsum = _mm_add_pd(velecsum,velec);
478 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
480 /* Calculate temporary vectorial force */
481 tx = _mm_mul_pd(fscal,dx20);
482 ty = _mm_mul_pd(fscal,dy20);
483 tz = _mm_mul_pd(fscal,dz20);
485 /* Update vectorial force */
486 fix2 = _mm_add_pd(fix2,tx);
487 fiy2 = _mm_add_pd(fiy2,ty);
488 fiz2 = _mm_add_pd(fiz2,tz);
490 fjx0 = _mm_add_pd(fjx0,tx);
491 fjy0 = _mm_add_pd(fjy0,ty);
492 fjz0 = _mm_add_pd(fjz0,tz);
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 /* Compute parameters for interactions between i and j atoms */
499 qq30 = _mm_mul_pd(iq3,jq0);
501 /* REACTION-FIELD ELECTROSTATICS */
502 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_add_pd(rinv30,_mm_mul_pd(krf,rsq30)),crf));
503 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
505 /* Update potential sum for this i atom from the interaction with this j atom. */
506 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
507 velecsum = _mm_add_pd(velecsum,velec);
511 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
513 /* Calculate temporary vectorial force */
514 tx = _mm_mul_pd(fscal,dx30);
515 ty = _mm_mul_pd(fscal,dy30);
516 tz = _mm_mul_pd(fscal,dz30);
518 /* Update vectorial force */
519 fix3 = _mm_add_pd(fix3,tx);
520 fiy3 = _mm_add_pd(fiy3,ty);
521 fiz3 = _mm_add_pd(fiz3,tz);
523 fjx0 = _mm_add_pd(fjx0,tx);
524 fjy0 = _mm_add_pd(fjy0,ty);
525 fjz0 = _mm_add_pd(fjz0,tz);
527 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
529 /* Inner loop uses 131 flops */
532 /* End of innermost loop */
534 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
535 f+i_coord_offset,fshift+i_shift_offset);
538 /* Update potential energies */
539 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
540 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
542 /* Increment number of inner iterations */
543 inneriter += j_index_end - j_index_start;
545 /* Outer loop uses 26 flops */
548 /* Increment number of outer iterations */
551 /* Update outer/inner flops */
553 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*131);
556 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse2_double
557 * Electrostatics interaction: ReactionField
558 * VdW interaction: LennardJones
559 * Geometry: Water4-Particle
560 * Calculate force/pot: Force
563 nb_kernel_ElecRF_VdwLJ_GeomW4P1_F_sse2_double
564 (t_nblist * gmx_restrict nlist,
565 rvec * gmx_restrict xx,
566 rvec * gmx_restrict ff,
567 t_forcerec * gmx_restrict fr,
568 t_mdatoms * gmx_restrict mdatoms,
569 nb_kernel_data_t * gmx_restrict kernel_data,
570 t_nrnb * gmx_restrict nrnb)
572 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
573 * just 0 for non-waters.
574 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
575 * jnr indices corresponding to data put in the four positions in the SIMD register.
577 int i_shift_offset,i_coord_offset,outeriter,inneriter;
578 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
580 int j_coord_offsetA,j_coord_offsetB;
581 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
583 real *shiftvec,*fshift,*x,*f;
584 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
586 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
588 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
590 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
592 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
593 int vdwjidx0A,vdwjidx0B;
594 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
595 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
596 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
597 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
598 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
599 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
602 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
605 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
606 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
607 __m128d dummy_mask,cutoff_mask;
608 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
609 __m128d one = _mm_set1_pd(1.0);
610 __m128d two = _mm_set1_pd(2.0);
616 jindex = nlist->jindex;
618 shiftidx = nlist->shift;
620 shiftvec = fr->shift_vec[0];
621 fshift = fr->fshift[0];
622 facel = _mm_set1_pd(fr->epsfac);
623 charge = mdatoms->chargeA;
624 krf = _mm_set1_pd(fr->ic->k_rf);
625 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
626 crf = _mm_set1_pd(fr->ic->c_rf);
627 nvdwtype = fr->ntype;
629 vdwtype = mdatoms->typeA;
631 /* Setup water-specific parameters */
632 inr = nlist->iinr[0];
633 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
634 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
635 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
636 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
638 /* Avoid stupid compiler warnings */
646 /* Start outer loop over neighborlists */
647 for(iidx=0; iidx<nri; iidx++)
649 /* Load shift vector for this list */
650 i_shift_offset = DIM*shiftidx[iidx];
652 /* Load limits for loop over neighbors */
653 j_index_start = jindex[iidx];
654 j_index_end = jindex[iidx+1];
656 /* Get outer coordinate index */
658 i_coord_offset = DIM*inr;
660 /* Load i particle coords and add shift vector */
661 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
662 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
664 fix0 = _mm_setzero_pd();
665 fiy0 = _mm_setzero_pd();
666 fiz0 = _mm_setzero_pd();
667 fix1 = _mm_setzero_pd();
668 fiy1 = _mm_setzero_pd();
669 fiz1 = _mm_setzero_pd();
670 fix2 = _mm_setzero_pd();
671 fiy2 = _mm_setzero_pd();
672 fiz2 = _mm_setzero_pd();
673 fix3 = _mm_setzero_pd();
674 fiy3 = _mm_setzero_pd();
675 fiz3 = _mm_setzero_pd();
677 /* Start inner kernel loop */
678 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
681 /* Get j neighbor index, and coordinate index */
684 j_coord_offsetA = DIM*jnrA;
685 j_coord_offsetB = DIM*jnrB;
687 /* load j atom coordinates */
688 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
691 /* Calculate displacement vector */
692 dx00 = _mm_sub_pd(ix0,jx0);
693 dy00 = _mm_sub_pd(iy0,jy0);
694 dz00 = _mm_sub_pd(iz0,jz0);
695 dx10 = _mm_sub_pd(ix1,jx0);
696 dy10 = _mm_sub_pd(iy1,jy0);
697 dz10 = _mm_sub_pd(iz1,jz0);
698 dx20 = _mm_sub_pd(ix2,jx0);
699 dy20 = _mm_sub_pd(iy2,jy0);
700 dz20 = _mm_sub_pd(iz2,jz0);
701 dx30 = _mm_sub_pd(ix3,jx0);
702 dy30 = _mm_sub_pd(iy3,jy0);
703 dz30 = _mm_sub_pd(iz3,jz0);
705 /* Calculate squared distance and things based on it */
706 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
707 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
708 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
709 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
711 rinv10 = gmx_mm_invsqrt_pd(rsq10);
712 rinv20 = gmx_mm_invsqrt_pd(rsq20);
713 rinv30 = gmx_mm_invsqrt_pd(rsq30);
715 rinvsq00 = gmx_mm_inv_pd(rsq00);
716 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
717 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
718 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
720 /* Load parameters for j particles */
721 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
722 vdwjidx0A = 2*vdwtype[jnrA+0];
723 vdwjidx0B = 2*vdwtype[jnrB+0];
725 fjx0 = _mm_setzero_pd();
726 fjy0 = _mm_setzero_pd();
727 fjz0 = _mm_setzero_pd();
729 /**************************
730 * CALCULATE INTERACTIONS *
731 **************************/
733 /* Compute parameters for interactions between i and j atoms */
734 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
735 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
737 /* LENNARD-JONES DISPERSION/REPULSION */
739 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
740 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
744 /* Calculate temporary vectorial force */
745 tx = _mm_mul_pd(fscal,dx00);
746 ty = _mm_mul_pd(fscal,dy00);
747 tz = _mm_mul_pd(fscal,dz00);
749 /* Update vectorial force */
750 fix0 = _mm_add_pd(fix0,tx);
751 fiy0 = _mm_add_pd(fiy0,ty);
752 fiz0 = _mm_add_pd(fiz0,tz);
754 fjx0 = _mm_add_pd(fjx0,tx);
755 fjy0 = _mm_add_pd(fjy0,ty);
756 fjz0 = _mm_add_pd(fjz0,tz);
758 /**************************
759 * CALCULATE INTERACTIONS *
760 **************************/
762 /* Compute parameters for interactions between i and j atoms */
763 qq10 = _mm_mul_pd(iq1,jq0);
765 /* REACTION-FIELD ELECTROSTATICS */
766 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
770 /* Calculate temporary vectorial force */
771 tx = _mm_mul_pd(fscal,dx10);
772 ty = _mm_mul_pd(fscal,dy10);
773 tz = _mm_mul_pd(fscal,dz10);
775 /* Update vectorial force */
776 fix1 = _mm_add_pd(fix1,tx);
777 fiy1 = _mm_add_pd(fiy1,ty);
778 fiz1 = _mm_add_pd(fiz1,tz);
780 fjx0 = _mm_add_pd(fjx0,tx);
781 fjy0 = _mm_add_pd(fjy0,ty);
782 fjz0 = _mm_add_pd(fjz0,tz);
784 /**************************
785 * CALCULATE INTERACTIONS *
786 **************************/
788 /* Compute parameters for interactions between i and j atoms */
789 qq20 = _mm_mul_pd(iq2,jq0);
791 /* REACTION-FIELD ELECTROSTATICS */
792 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
796 /* Calculate temporary vectorial force */
797 tx = _mm_mul_pd(fscal,dx20);
798 ty = _mm_mul_pd(fscal,dy20);
799 tz = _mm_mul_pd(fscal,dz20);
801 /* Update vectorial force */
802 fix2 = _mm_add_pd(fix2,tx);
803 fiy2 = _mm_add_pd(fiy2,ty);
804 fiz2 = _mm_add_pd(fiz2,tz);
806 fjx0 = _mm_add_pd(fjx0,tx);
807 fjy0 = _mm_add_pd(fjy0,ty);
808 fjz0 = _mm_add_pd(fjz0,tz);
810 /**************************
811 * CALCULATE INTERACTIONS *
812 **************************/
814 /* Compute parameters for interactions between i and j atoms */
815 qq30 = _mm_mul_pd(iq3,jq0);
817 /* REACTION-FIELD ELECTROSTATICS */
818 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
822 /* Calculate temporary vectorial force */
823 tx = _mm_mul_pd(fscal,dx30);
824 ty = _mm_mul_pd(fscal,dy30);
825 tz = _mm_mul_pd(fscal,dz30);
827 /* Update vectorial force */
828 fix3 = _mm_add_pd(fix3,tx);
829 fiy3 = _mm_add_pd(fiy3,ty);
830 fiz3 = _mm_add_pd(fiz3,tz);
832 fjx0 = _mm_add_pd(fjx0,tx);
833 fjy0 = _mm_add_pd(fjy0,ty);
834 fjz0 = _mm_add_pd(fjz0,tz);
836 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
838 /* Inner loop uses 111 flops */
845 j_coord_offsetA = DIM*jnrA;
847 /* load j atom coordinates */
848 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
851 /* Calculate displacement vector */
852 dx00 = _mm_sub_pd(ix0,jx0);
853 dy00 = _mm_sub_pd(iy0,jy0);
854 dz00 = _mm_sub_pd(iz0,jz0);
855 dx10 = _mm_sub_pd(ix1,jx0);
856 dy10 = _mm_sub_pd(iy1,jy0);
857 dz10 = _mm_sub_pd(iz1,jz0);
858 dx20 = _mm_sub_pd(ix2,jx0);
859 dy20 = _mm_sub_pd(iy2,jy0);
860 dz20 = _mm_sub_pd(iz2,jz0);
861 dx30 = _mm_sub_pd(ix3,jx0);
862 dy30 = _mm_sub_pd(iy3,jy0);
863 dz30 = _mm_sub_pd(iz3,jz0);
865 /* Calculate squared distance and things based on it */
866 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
867 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
868 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
869 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
871 rinv10 = gmx_mm_invsqrt_pd(rsq10);
872 rinv20 = gmx_mm_invsqrt_pd(rsq20);
873 rinv30 = gmx_mm_invsqrt_pd(rsq30);
875 rinvsq00 = gmx_mm_inv_pd(rsq00);
876 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
877 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
878 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
880 /* Load parameters for j particles */
881 jq0 = _mm_load_sd(charge+jnrA+0);
882 vdwjidx0A = 2*vdwtype[jnrA+0];
884 fjx0 = _mm_setzero_pd();
885 fjy0 = _mm_setzero_pd();
886 fjz0 = _mm_setzero_pd();
888 /**************************
889 * CALCULATE INTERACTIONS *
890 **************************/
892 /* Compute parameters for interactions between i and j atoms */
893 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
895 /* LENNARD-JONES DISPERSION/REPULSION */
897 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
898 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
902 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
904 /* Calculate temporary vectorial force */
905 tx = _mm_mul_pd(fscal,dx00);
906 ty = _mm_mul_pd(fscal,dy00);
907 tz = _mm_mul_pd(fscal,dz00);
909 /* Update vectorial force */
910 fix0 = _mm_add_pd(fix0,tx);
911 fiy0 = _mm_add_pd(fiy0,ty);
912 fiz0 = _mm_add_pd(fiz0,tz);
914 fjx0 = _mm_add_pd(fjx0,tx);
915 fjy0 = _mm_add_pd(fjy0,ty);
916 fjz0 = _mm_add_pd(fjz0,tz);
918 /**************************
919 * CALCULATE INTERACTIONS *
920 **************************/
922 /* Compute parameters for interactions between i and j atoms */
923 qq10 = _mm_mul_pd(iq1,jq0);
925 /* REACTION-FIELD ELECTROSTATICS */
926 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
930 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
932 /* Calculate temporary vectorial force */
933 tx = _mm_mul_pd(fscal,dx10);
934 ty = _mm_mul_pd(fscal,dy10);
935 tz = _mm_mul_pd(fscal,dz10);
937 /* Update vectorial force */
938 fix1 = _mm_add_pd(fix1,tx);
939 fiy1 = _mm_add_pd(fiy1,ty);
940 fiz1 = _mm_add_pd(fiz1,tz);
942 fjx0 = _mm_add_pd(fjx0,tx);
943 fjy0 = _mm_add_pd(fjy0,ty);
944 fjz0 = _mm_add_pd(fjz0,tz);
946 /**************************
947 * CALCULATE INTERACTIONS *
948 **************************/
950 /* Compute parameters for interactions between i and j atoms */
951 qq20 = _mm_mul_pd(iq2,jq0);
953 /* REACTION-FIELD ELECTROSTATICS */
954 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
958 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
960 /* Calculate temporary vectorial force */
961 tx = _mm_mul_pd(fscal,dx20);
962 ty = _mm_mul_pd(fscal,dy20);
963 tz = _mm_mul_pd(fscal,dz20);
965 /* Update vectorial force */
966 fix2 = _mm_add_pd(fix2,tx);
967 fiy2 = _mm_add_pd(fiy2,ty);
968 fiz2 = _mm_add_pd(fiz2,tz);
970 fjx0 = _mm_add_pd(fjx0,tx);
971 fjy0 = _mm_add_pd(fjy0,ty);
972 fjz0 = _mm_add_pd(fjz0,tz);
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
978 /* Compute parameters for interactions between i and j atoms */
979 qq30 = _mm_mul_pd(iq3,jq0);
981 /* REACTION-FIELD ELECTROSTATICS */
982 felec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_mul_pd(rinv30,rinvsq30),krf2));
986 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
988 /* Calculate temporary vectorial force */
989 tx = _mm_mul_pd(fscal,dx30);
990 ty = _mm_mul_pd(fscal,dy30);
991 tz = _mm_mul_pd(fscal,dz30);
993 /* Update vectorial force */
994 fix3 = _mm_add_pd(fix3,tx);
995 fiy3 = _mm_add_pd(fiy3,ty);
996 fiz3 = _mm_add_pd(fiz3,tz);
998 fjx0 = _mm_add_pd(fjx0,tx);
999 fjy0 = _mm_add_pd(fjy0,ty);
1000 fjz0 = _mm_add_pd(fjz0,tz);
1002 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1004 /* Inner loop uses 111 flops */
1007 /* End of innermost loop */
1009 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1010 f+i_coord_offset,fshift+i_shift_offset);
1012 /* Increment number of inner iterations */
1013 inneriter += j_index_end - j_index_start;
1015 /* Outer loop uses 24 flops */
1018 /* Increment number of outer iterations */
1021 /* Update outer/inner flops */
1023 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*111);