2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_sse2_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: None
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwNone_GeomW3P1_VF_sse2_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
63 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
65 real *shiftvec,*fshift,*x,*f;
66 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
68 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
75 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
76 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
77 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
78 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
79 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
80 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
82 __m128 dummy_mask,cutoff_mask;
83 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
84 __m128 one = _mm_set1_ps(1.0);
85 __m128 two = _mm_set1_ps(2.0);
91 jindex = nlist->jindex;
93 shiftidx = nlist->shift;
95 shiftvec = fr->shift_vec[0];
96 fshift = fr->fshift[0];
97 facel = _mm_set1_ps(fr->epsfac);
98 charge = mdatoms->chargeA;
99 krf = _mm_set1_ps(fr->ic->k_rf);
100 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
101 crf = _mm_set1_ps(fr->ic->c_rf);
103 /* Setup water-specific parameters */
104 inr = nlist->iinr[0];
105 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
106 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
107 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
109 /* Avoid stupid compiler warnings */
110 jnrA = jnrB = jnrC = jnrD = 0;
119 for(iidx=0;iidx<4*DIM;iidx++)
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_ps(shiftvec+i_shift_offset,x+i_coord_offset,
140 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
142 fix0 = _mm_setzero_ps();
143 fiy0 = _mm_setzero_ps();
144 fiz0 = _mm_setzero_ps();
145 fix1 = _mm_setzero_ps();
146 fiy1 = _mm_setzero_ps();
147 fiz1 = _mm_setzero_ps();
148 fix2 = _mm_setzero_ps();
149 fiy2 = _mm_setzero_ps();
150 fiz2 = _mm_setzero_ps();
152 /* Reset potential sums */
153 velecsum = _mm_setzero_ps();
155 /* Start inner kernel loop */
156 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
159 /* Get j neighbor index, and coordinate index */
164 j_coord_offsetA = DIM*jnrA;
165 j_coord_offsetB = DIM*jnrB;
166 j_coord_offsetC = DIM*jnrC;
167 j_coord_offsetD = DIM*jnrD;
169 /* load j atom coordinates */
170 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
171 x+j_coord_offsetC,x+j_coord_offsetD,
174 /* Calculate displacement vector */
175 dx00 = _mm_sub_ps(ix0,jx0);
176 dy00 = _mm_sub_ps(iy0,jy0);
177 dz00 = _mm_sub_ps(iz0,jz0);
178 dx10 = _mm_sub_ps(ix1,jx0);
179 dy10 = _mm_sub_ps(iy1,jy0);
180 dz10 = _mm_sub_ps(iz1,jz0);
181 dx20 = _mm_sub_ps(ix2,jx0);
182 dy20 = _mm_sub_ps(iy2,jy0);
183 dz20 = _mm_sub_ps(iz2,jz0);
185 /* Calculate squared distance and things based on it */
186 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
187 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
188 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
190 rinv00 = gmx_mm_invsqrt_ps(rsq00);
191 rinv10 = gmx_mm_invsqrt_ps(rsq10);
192 rinv20 = gmx_mm_invsqrt_ps(rsq20);
194 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
195 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
196 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
198 /* Load parameters for j particles */
199 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
200 charge+jnrC+0,charge+jnrD+0);
202 fjx0 = _mm_setzero_ps();
203 fjy0 = _mm_setzero_ps();
204 fjz0 = _mm_setzero_ps();
206 /**************************
207 * CALCULATE INTERACTIONS *
208 **************************/
210 /* Compute parameters for interactions between i and j atoms */
211 qq00 = _mm_mul_ps(iq0,jq0);
213 /* REACTION-FIELD ELECTROSTATICS */
214 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
215 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
217 /* Update potential sum for this i atom from the interaction with this j atom. */
218 velecsum = _mm_add_ps(velecsum,velec);
222 /* Calculate temporary vectorial force */
223 tx = _mm_mul_ps(fscal,dx00);
224 ty = _mm_mul_ps(fscal,dy00);
225 tz = _mm_mul_ps(fscal,dz00);
227 /* Update vectorial force */
228 fix0 = _mm_add_ps(fix0,tx);
229 fiy0 = _mm_add_ps(fiy0,ty);
230 fiz0 = _mm_add_ps(fiz0,tz);
232 fjx0 = _mm_add_ps(fjx0,tx);
233 fjy0 = _mm_add_ps(fjy0,ty);
234 fjz0 = _mm_add_ps(fjz0,tz);
236 /**************************
237 * CALCULATE INTERACTIONS *
238 **************************/
240 /* Compute parameters for interactions between i and j atoms */
241 qq10 = _mm_mul_ps(iq1,jq0);
243 /* REACTION-FIELD ELECTROSTATICS */
244 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
245 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
247 /* Update potential sum for this i atom from the interaction with this j atom. */
248 velecsum = _mm_add_ps(velecsum,velec);
252 /* Calculate temporary vectorial force */
253 tx = _mm_mul_ps(fscal,dx10);
254 ty = _mm_mul_ps(fscal,dy10);
255 tz = _mm_mul_ps(fscal,dz10);
257 /* Update vectorial force */
258 fix1 = _mm_add_ps(fix1,tx);
259 fiy1 = _mm_add_ps(fiy1,ty);
260 fiz1 = _mm_add_ps(fiz1,tz);
262 fjx0 = _mm_add_ps(fjx0,tx);
263 fjy0 = _mm_add_ps(fjy0,ty);
264 fjz0 = _mm_add_ps(fjz0,tz);
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 /* Compute parameters for interactions between i and j atoms */
271 qq20 = _mm_mul_ps(iq2,jq0);
273 /* REACTION-FIELD ELECTROSTATICS */
274 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
275 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
277 /* Update potential sum for this i atom from the interaction with this j atom. */
278 velecsum = _mm_add_ps(velecsum,velec);
282 /* Calculate temporary vectorial force */
283 tx = _mm_mul_ps(fscal,dx20);
284 ty = _mm_mul_ps(fscal,dy20);
285 tz = _mm_mul_ps(fscal,dz20);
287 /* Update vectorial force */
288 fix2 = _mm_add_ps(fix2,tx);
289 fiy2 = _mm_add_ps(fiy2,ty);
290 fiz2 = _mm_add_ps(fiz2,tz);
292 fjx0 = _mm_add_ps(fjx0,tx);
293 fjy0 = _mm_add_ps(fjy0,ty);
294 fjz0 = _mm_add_ps(fjz0,tz);
296 fjptrA = f+j_coord_offsetA;
297 fjptrB = f+j_coord_offsetB;
298 fjptrC = f+j_coord_offsetC;
299 fjptrD = f+j_coord_offsetD;
301 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
303 /* Inner loop uses 96 flops */
309 /* Get j neighbor index, and coordinate index */
310 jnrlistA = jjnr[jidx];
311 jnrlistB = jjnr[jidx+1];
312 jnrlistC = jjnr[jidx+2];
313 jnrlistD = jjnr[jidx+3];
314 /* Sign of each element will be negative for non-real atoms.
315 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
316 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
318 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
319 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
320 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
321 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
322 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
323 j_coord_offsetA = DIM*jnrA;
324 j_coord_offsetB = DIM*jnrB;
325 j_coord_offsetC = DIM*jnrC;
326 j_coord_offsetD = DIM*jnrD;
328 /* load j atom coordinates */
329 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
330 x+j_coord_offsetC,x+j_coord_offsetD,
333 /* Calculate displacement vector */
334 dx00 = _mm_sub_ps(ix0,jx0);
335 dy00 = _mm_sub_ps(iy0,jy0);
336 dz00 = _mm_sub_ps(iz0,jz0);
337 dx10 = _mm_sub_ps(ix1,jx0);
338 dy10 = _mm_sub_ps(iy1,jy0);
339 dz10 = _mm_sub_ps(iz1,jz0);
340 dx20 = _mm_sub_ps(ix2,jx0);
341 dy20 = _mm_sub_ps(iy2,jy0);
342 dz20 = _mm_sub_ps(iz2,jz0);
344 /* Calculate squared distance and things based on it */
345 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
346 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
347 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
349 rinv00 = gmx_mm_invsqrt_ps(rsq00);
350 rinv10 = gmx_mm_invsqrt_ps(rsq10);
351 rinv20 = gmx_mm_invsqrt_ps(rsq20);
353 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
354 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
355 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
357 /* Load parameters for j particles */
358 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
359 charge+jnrC+0,charge+jnrD+0);
361 fjx0 = _mm_setzero_ps();
362 fjy0 = _mm_setzero_ps();
363 fjz0 = _mm_setzero_ps();
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
369 /* Compute parameters for interactions between i and j atoms */
370 qq00 = _mm_mul_ps(iq0,jq0);
372 /* REACTION-FIELD ELECTROSTATICS */
373 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
374 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
376 /* Update potential sum for this i atom from the interaction with this j atom. */
377 velec = _mm_andnot_ps(dummy_mask,velec);
378 velecsum = _mm_add_ps(velecsum,velec);
382 fscal = _mm_andnot_ps(dummy_mask,fscal);
384 /* Calculate temporary vectorial force */
385 tx = _mm_mul_ps(fscal,dx00);
386 ty = _mm_mul_ps(fscal,dy00);
387 tz = _mm_mul_ps(fscal,dz00);
389 /* Update vectorial force */
390 fix0 = _mm_add_ps(fix0,tx);
391 fiy0 = _mm_add_ps(fiy0,ty);
392 fiz0 = _mm_add_ps(fiz0,tz);
394 fjx0 = _mm_add_ps(fjx0,tx);
395 fjy0 = _mm_add_ps(fjy0,ty);
396 fjz0 = _mm_add_ps(fjz0,tz);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 /* Compute parameters for interactions between i and j atoms */
403 qq10 = _mm_mul_ps(iq1,jq0);
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
407 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
409 /* Update potential sum for this i atom from the interaction with this j atom. */
410 velec = _mm_andnot_ps(dummy_mask,velec);
411 velecsum = _mm_add_ps(velecsum,velec);
415 fscal = _mm_andnot_ps(dummy_mask,fscal);
417 /* Calculate temporary vectorial force */
418 tx = _mm_mul_ps(fscal,dx10);
419 ty = _mm_mul_ps(fscal,dy10);
420 tz = _mm_mul_ps(fscal,dz10);
422 /* Update vectorial force */
423 fix1 = _mm_add_ps(fix1,tx);
424 fiy1 = _mm_add_ps(fiy1,ty);
425 fiz1 = _mm_add_ps(fiz1,tz);
427 fjx0 = _mm_add_ps(fjx0,tx);
428 fjy0 = _mm_add_ps(fjy0,ty);
429 fjz0 = _mm_add_ps(fjz0,tz);
431 /**************************
432 * CALCULATE INTERACTIONS *
433 **************************/
435 /* Compute parameters for interactions between i and j atoms */
436 qq20 = _mm_mul_ps(iq2,jq0);
438 /* REACTION-FIELD ELECTROSTATICS */
439 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
440 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
442 /* Update potential sum for this i atom from the interaction with this j atom. */
443 velec = _mm_andnot_ps(dummy_mask,velec);
444 velecsum = _mm_add_ps(velecsum,velec);
448 fscal = _mm_andnot_ps(dummy_mask,fscal);
450 /* Calculate temporary vectorial force */
451 tx = _mm_mul_ps(fscal,dx20);
452 ty = _mm_mul_ps(fscal,dy20);
453 tz = _mm_mul_ps(fscal,dz20);
455 /* Update vectorial force */
456 fix2 = _mm_add_ps(fix2,tx);
457 fiy2 = _mm_add_ps(fiy2,ty);
458 fiz2 = _mm_add_ps(fiz2,tz);
460 fjx0 = _mm_add_ps(fjx0,tx);
461 fjy0 = _mm_add_ps(fjy0,ty);
462 fjz0 = _mm_add_ps(fjz0,tz);
464 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
465 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
466 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
467 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
469 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
471 /* Inner loop uses 96 flops */
474 /* End of innermost loop */
476 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
477 f+i_coord_offset,fshift+i_shift_offset);
480 /* Update potential energies */
481 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
483 /* Increment number of inner iterations */
484 inneriter += j_index_end - j_index_start;
486 /* Outer loop uses 19 flops */
489 /* Increment number of outer iterations */
492 /* Update outer/inner flops */
494 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*96);
497 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwNone_GeomW3P1_F_sse2_single
498 * Electrostatics interaction: ReactionField
499 * VdW interaction: None
500 * Geometry: Water3-Particle
501 * Calculate force/pot: Force
504 nb_kernel_ElecRF_VdwNone_GeomW3P1_F_sse2_single
505 (t_nblist * gmx_restrict nlist,
506 rvec * gmx_restrict xx,
507 rvec * gmx_restrict ff,
508 t_forcerec * gmx_restrict fr,
509 t_mdatoms * gmx_restrict mdatoms,
510 nb_kernel_data_t * gmx_restrict kernel_data,
511 t_nrnb * gmx_restrict nrnb)
513 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
514 * just 0 for non-waters.
515 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
516 * jnr indices corresponding to data put in the four positions in the SIMD register.
518 int i_shift_offset,i_coord_offset,outeriter,inneriter;
519 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
520 int jnrA,jnrB,jnrC,jnrD;
521 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
522 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
523 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
525 real *shiftvec,*fshift,*x,*f;
526 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
528 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
530 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
532 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
534 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
535 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
536 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
537 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
538 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
539 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
540 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
542 __m128 dummy_mask,cutoff_mask;
543 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
544 __m128 one = _mm_set1_ps(1.0);
545 __m128 two = _mm_set1_ps(2.0);
551 jindex = nlist->jindex;
553 shiftidx = nlist->shift;
555 shiftvec = fr->shift_vec[0];
556 fshift = fr->fshift[0];
557 facel = _mm_set1_ps(fr->epsfac);
558 charge = mdatoms->chargeA;
559 krf = _mm_set1_ps(fr->ic->k_rf);
560 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
561 crf = _mm_set1_ps(fr->ic->c_rf);
563 /* Setup water-specific parameters */
564 inr = nlist->iinr[0];
565 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
566 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
567 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
569 /* Avoid stupid compiler warnings */
570 jnrA = jnrB = jnrC = jnrD = 0;
579 for(iidx=0;iidx<4*DIM;iidx++)
584 /* Start outer loop over neighborlists */
585 for(iidx=0; iidx<nri; iidx++)
587 /* Load shift vector for this list */
588 i_shift_offset = DIM*shiftidx[iidx];
590 /* Load limits for loop over neighbors */
591 j_index_start = jindex[iidx];
592 j_index_end = jindex[iidx+1];
594 /* Get outer coordinate index */
596 i_coord_offset = DIM*inr;
598 /* Load i particle coords and add shift vector */
599 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
600 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
602 fix0 = _mm_setzero_ps();
603 fiy0 = _mm_setzero_ps();
604 fiz0 = _mm_setzero_ps();
605 fix1 = _mm_setzero_ps();
606 fiy1 = _mm_setzero_ps();
607 fiz1 = _mm_setzero_ps();
608 fix2 = _mm_setzero_ps();
609 fiy2 = _mm_setzero_ps();
610 fiz2 = _mm_setzero_ps();
612 /* Start inner kernel loop */
613 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
616 /* Get j neighbor index, and coordinate index */
621 j_coord_offsetA = DIM*jnrA;
622 j_coord_offsetB = DIM*jnrB;
623 j_coord_offsetC = DIM*jnrC;
624 j_coord_offsetD = DIM*jnrD;
626 /* load j atom coordinates */
627 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
628 x+j_coord_offsetC,x+j_coord_offsetD,
631 /* Calculate displacement vector */
632 dx00 = _mm_sub_ps(ix0,jx0);
633 dy00 = _mm_sub_ps(iy0,jy0);
634 dz00 = _mm_sub_ps(iz0,jz0);
635 dx10 = _mm_sub_ps(ix1,jx0);
636 dy10 = _mm_sub_ps(iy1,jy0);
637 dz10 = _mm_sub_ps(iz1,jz0);
638 dx20 = _mm_sub_ps(ix2,jx0);
639 dy20 = _mm_sub_ps(iy2,jy0);
640 dz20 = _mm_sub_ps(iz2,jz0);
642 /* Calculate squared distance and things based on it */
643 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
644 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
645 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
647 rinv00 = gmx_mm_invsqrt_ps(rsq00);
648 rinv10 = gmx_mm_invsqrt_ps(rsq10);
649 rinv20 = gmx_mm_invsqrt_ps(rsq20);
651 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
652 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
653 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
655 /* Load parameters for j particles */
656 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
657 charge+jnrC+0,charge+jnrD+0);
659 fjx0 = _mm_setzero_ps();
660 fjy0 = _mm_setzero_ps();
661 fjz0 = _mm_setzero_ps();
663 /**************************
664 * CALCULATE INTERACTIONS *
665 **************************/
667 /* Compute parameters for interactions between i and j atoms */
668 qq00 = _mm_mul_ps(iq0,jq0);
670 /* REACTION-FIELD ELECTROSTATICS */
671 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
675 /* Calculate temporary vectorial force */
676 tx = _mm_mul_ps(fscal,dx00);
677 ty = _mm_mul_ps(fscal,dy00);
678 tz = _mm_mul_ps(fscal,dz00);
680 /* Update vectorial force */
681 fix0 = _mm_add_ps(fix0,tx);
682 fiy0 = _mm_add_ps(fiy0,ty);
683 fiz0 = _mm_add_ps(fiz0,tz);
685 fjx0 = _mm_add_ps(fjx0,tx);
686 fjy0 = _mm_add_ps(fjy0,ty);
687 fjz0 = _mm_add_ps(fjz0,tz);
689 /**************************
690 * CALCULATE INTERACTIONS *
691 **************************/
693 /* Compute parameters for interactions between i and j atoms */
694 qq10 = _mm_mul_ps(iq1,jq0);
696 /* REACTION-FIELD ELECTROSTATICS */
697 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
701 /* Calculate temporary vectorial force */
702 tx = _mm_mul_ps(fscal,dx10);
703 ty = _mm_mul_ps(fscal,dy10);
704 tz = _mm_mul_ps(fscal,dz10);
706 /* Update vectorial force */
707 fix1 = _mm_add_ps(fix1,tx);
708 fiy1 = _mm_add_ps(fiy1,ty);
709 fiz1 = _mm_add_ps(fiz1,tz);
711 fjx0 = _mm_add_ps(fjx0,tx);
712 fjy0 = _mm_add_ps(fjy0,ty);
713 fjz0 = _mm_add_ps(fjz0,tz);
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 /* Compute parameters for interactions between i and j atoms */
720 qq20 = _mm_mul_ps(iq2,jq0);
722 /* REACTION-FIELD ELECTROSTATICS */
723 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
727 /* Calculate temporary vectorial force */
728 tx = _mm_mul_ps(fscal,dx20);
729 ty = _mm_mul_ps(fscal,dy20);
730 tz = _mm_mul_ps(fscal,dz20);
732 /* Update vectorial force */
733 fix2 = _mm_add_ps(fix2,tx);
734 fiy2 = _mm_add_ps(fiy2,ty);
735 fiz2 = _mm_add_ps(fiz2,tz);
737 fjx0 = _mm_add_ps(fjx0,tx);
738 fjy0 = _mm_add_ps(fjy0,ty);
739 fjz0 = _mm_add_ps(fjz0,tz);
741 fjptrA = f+j_coord_offsetA;
742 fjptrB = f+j_coord_offsetB;
743 fjptrC = f+j_coord_offsetC;
744 fjptrD = f+j_coord_offsetD;
746 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
748 /* Inner loop uses 81 flops */
754 /* Get j neighbor index, and coordinate index */
755 jnrlistA = jjnr[jidx];
756 jnrlistB = jjnr[jidx+1];
757 jnrlistC = jjnr[jidx+2];
758 jnrlistD = jjnr[jidx+3];
759 /* Sign of each element will be negative for non-real atoms.
760 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
761 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
763 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
764 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
765 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
766 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
767 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
768 j_coord_offsetA = DIM*jnrA;
769 j_coord_offsetB = DIM*jnrB;
770 j_coord_offsetC = DIM*jnrC;
771 j_coord_offsetD = DIM*jnrD;
773 /* load j atom coordinates */
774 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
775 x+j_coord_offsetC,x+j_coord_offsetD,
778 /* Calculate displacement vector */
779 dx00 = _mm_sub_ps(ix0,jx0);
780 dy00 = _mm_sub_ps(iy0,jy0);
781 dz00 = _mm_sub_ps(iz0,jz0);
782 dx10 = _mm_sub_ps(ix1,jx0);
783 dy10 = _mm_sub_ps(iy1,jy0);
784 dz10 = _mm_sub_ps(iz1,jz0);
785 dx20 = _mm_sub_ps(ix2,jx0);
786 dy20 = _mm_sub_ps(iy2,jy0);
787 dz20 = _mm_sub_ps(iz2,jz0);
789 /* Calculate squared distance and things based on it */
790 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
791 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
792 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
794 rinv00 = gmx_mm_invsqrt_ps(rsq00);
795 rinv10 = gmx_mm_invsqrt_ps(rsq10);
796 rinv20 = gmx_mm_invsqrt_ps(rsq20);
798 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
799 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
800 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
802 /* Load parameters for j particles */
803 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
804 charge+jnrC+0,charge+jnrD+0);
806 fjx0 = _mm_setzero_ps();
807 fjy0 = _mm_setzero_ps();
808 fjz0 = _mm_setzero_ps();
810 /**************************
811 * CALCULATE INTERACTIONS *
812 **************************/
814 /* Compute parameters for interactions between i and j atoms */
815 qq00 = _mm_mul_ps(iq0,jq0);
817 /* REACTION-FIELD ELECTROSTATICS */
818 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
822 fscal = _mm_andnot_ps(dummy_mask,fscal);
824 /* Calculate temporary vectorial force */
825 tx = _mm_mul_ps(fscal,dx00);
826 ty = _mm_mul_ps(fscal,dy00);
827 tz = _mm_mul_ps(fscal,dz00);
829 /* Update vectorial force */
830 fix0 = _mm_add_ps(fix0,tx);
831 fiy0 = _mm_add_ps(fiy0,ty);
832 fiz0 = _mm_add_ps(fiz0,tz);
834 fjx0 = _mm_add_ps(fjx0,tx);
835 fjy0 = _mm_add_ps(fjy0,ty);
836 fjz0 = _mm_add_ps(fjz0,tz);
838 /**************************
839 * CALCULATE INTERACTIONS *
840 **************************/
842 /* Compute parameters for interactions between i and j atoms */
843 qq10 = _mm_mul_ps(iq1,jq0);
845 /* REACTION-FIELD ELECTROSTATICS */
846 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
850 fscal = _mm_andnot_ps(dummy_mask,fscal);
852 /* Calculate temporary vectorial force */
853 tx = _mm_mul_ps(fscal,dx10);
854 ty = _mm_mul_ps(fscal,dy10);
855 tz = _mm_mul_ps(fscal,dz10);
857 /* Update vectorial force */
858 fix1 = _mm_add_ps(fix1,tx);
859 fiy1 = _mm_add_ps(fiy1,ty);
860 fiz1 = _mm_add_ps(fiz1,tz);
862 fjx0 = _mm_add_ps(fjx0,tx);
863 fjy0 = _mm_add_ps(fjy0,ty);
864 fjz0 = _mm_add_ps(fjz0,tz);
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 /* Compute parameters for interactions between i and j atoms */
871 qq20 = _mm_mul_ps(iq2,jq0);
873 /* REACTION-FIELD ELECTROSTATICS */
874 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
878 fscal = _mm_andnot_ps(dummy_mask,fscal);
880 /* Calculate temporary vectorial force */
881 tx = _mm_mul_ps(fscal,dx20);
882 ty = _mm_mul_ps(fscal,dy20);
883 tz = _mm_mul_ps(fscal,dz20);
885 /* Update vectorial force */
886 fix2 = _mm_add_ps(fix2,tx);
887 fiy2 = _mm_add_ps(fiy2,ty);
888 fiz2 = _mm_add_ps(fiz2,tz);
890 fjx0 = _mm_add_ps(fjx0,tx);
891 fjy0 = _mm_add_ps(fjy0,ty);
892 fjz0 = _mm_add_ps(fjz0,tz);
894 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
895 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
896 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
897 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
899 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
901 /* Inner loop uses 81 flops */
904 /* End of innermost loop */
906 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
907 f+i_coord_offset,fshift+i_shift_offset);
909 /* Increment number of inner iterations */
910 inneriter += j_index_end - j_index_start;
912 /* Outer loop uses 18 flops */
915 /* Increment number of outer iterations */
918 /* Update outer/inner flops */
920 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*18 + inneriter*81);