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_ElecCoul_VdwNone_GeomW3P1_VF_sse2_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: None
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_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;
100 /* Setup water-specific parameters */
101 inr = nlist->iinr[0];
102 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
103 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
104 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
106 /* Avoid stupid compiler warnings */
107 jnrA = jnrB = jnrC = jnrD = 0;
116 for(iidx=0;iidx<4*DIM;iidx++)
121 /* Start outer loop over neighborlists */
122 for(iidx=0; iidx<nri; iidx++)
124 /* Load shift vector for this list */
125 i_shift_offset = DIM*shiftidx[iidx];
127 /* Load limits for loop over neighbors */
128 j_index_start = jindex[iidx];
129 j_index_end = jindex[iidx+1];
131 /* Get outer coordinate index */
133 i_coord_offset = DIM*inr;
135 /* Load i particle coords and add shift vector */
136 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
137 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
139 fix0 = _mm_setzero_ps();
140 fiy0 = _mm_setzero_ps();
141 fiz0 = _mm_setzero_ps();
142 fix1 = _mm_setzero_ps();
143 fiy1 = _mm_setzero_ps();
144 fiz1 = _mm_setzero_ps();
145 fix2 = _mm_setzero_ps();
146 fiy2 = _mm_setzero_ps();
147 fiz2 = _mm_setzero_ps();
149 /* Reset potential sums */
150 velecsum = _mm_setzero_ps();
152 /* Start inner kernel loop */
153 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
156 /* Get j neighbor index, and coordinate index */
161 j_coord_offsetA = DIM*jnrA;
162 j_coord_offsetB = DIM*jnrB;
163 j_coord_offsetC = DIM*jnrC;
164 j_coord_offsetD = DIM*jnrD;
166 /* load j atom coordinates */
167 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
168 x+j_coord_offsetC,x+j_coord_offsetD,
171 /* Calculate displacement vector */
172 dx00 = _mm_sub_ps(ix0,jx0);
173 dy00 = _mm_sub_ps(iy0,jy0);
174 dz00 = _mm_sub_ps(iz0,jz0);
175 dx10 = _mm_sub_ps(ix1,jx0);
176 dy10 = _mm_sub_ps(iy1,jy0);
177 dz10 = _mm_sub_ps(iz1,jz0);
178 dx20 = _mm_sub_ps(ix2,jx0);
179 dy20 = _mm_sub_ps(iy2,jy0);
180 dz20 = _mm_sub_ps(iz2,jz0);
182 /* Calculate squared distance and things based on it */
183 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
184 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
185 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
187 rinv00 = gmx_mm_invsqrt_ps(rsq00);
188 rinv10 = gmx_mm_invsqrt_ps(rsq10);
189 rinv20 = gmx_mm_invsqrt_ps(rsq20);
191 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
192 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
193 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
195 /* Load parameters for j particles */
196 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
197 charge+jnrC+0,charge+jnrD+0);
199 fjx0 = _mm_setzero_ps();
200 fjy0 = _mm_setzero_ps();
201 fjz0 = _mm_setzero_ps();
203 /**************************
204 * CALCULATE INTERACTIONS *
205 **************************/
207 /* Compute parameters for interactions between i and j atoms */
208 qq00 = _mm_mul_ps(iq0,jq0);
210 /* COULOMB ELECTROSTATICS */
211 velec = _mm_mul_ps(qq00,rinv00);
212 felec = _mm_mul_ps(velec,rinvsq00);
214 /* Update potential sum for this i atom from the interaction with this j atom. */
215 velecsum = _mm_add_ps(velecsum,velec);
219 /* Calculate temporary vectorial force */
220 tx = _mm_mul_ps(fscal,dx00);
221 ty = _mm_mul_ps(fscal,dy00);
222 tz = _mm_mul_ps(fscal,dz00);
224 /* Update vectorial force */
225 fix0 = _mm_add_ps(fix0,tx);
226 fiy0 = _mm_add_ps(fiy0,ty);
227 fiz0 = _mm_add_ps(fiz0,tz);
229 fjx0 = _mm_add_ps(fjx0,tx);
230 fjy0 = _mm_add_ps(fjy0,ty);
231 fjz0 = _mm_add_ps(fjz0,tz);
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 /* Compute parameters for interactions between i and j atoms */
238 qq10 = _mm_mul_ps(iq1,jq0);
240 /* COULOMB ELECTROSTATICS */
241 velec = _mm_mul_ps(qq10,rinv10);
242 felec = _mm_mul_ps(velec,rinvsq10);
244 /* Update potential sum for this i atom from the interaction with this j atom. */
245 velecsum = _mm_add_ps(velecsum,velec);
249 /* Calculate temporary vectorial force */
250 tx = _mm_mul_ps(fscal,dx10);
251 ty = _mm_mul_ps(fscal,dy10);
252 tz = _mm_mul_ps(fscal,dz10);
254 /* Update vectorial force */
255 fix1 = _mm_add_ps(fix1,tx);
256 fiy1 = _mm_add_ps(fiy1,ty);
257 fiz1 = _mm_add_ps(fiz1,tz);
259 fjx0 = _mm_add_ps(fjx0,tx);
260 fjy0 = _mm_add_ps(fjy0,ty);
261 fjz0 = _mm_add_ps(fjz0,tz);
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 /* Compute parameters for interactions between i and j atoms */
268 qq20 = _mm_mul_ps(iq2,jq0);
270 /* COULOMB ELECTROSTATICS */
271 velec = _mm_mul_ps(qq20,rinv20);
272 felec = _mm_mul_ps(velec,rinvsq20);
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 velecsum = _mm_add_ps(velecsum,velec);
279 /* Calculate temporary vectorial force */
280 tx = _mm_mul_ps(fscal,dx20);
281 ty = _mm_mul_ps(fscal,dy20);
282 tz = _mm_mul_ps(fscal,dz20);
284 /* Update vectorial force */
285 fix2 = _mm_add_ps(fix2,tx);
286 fiy2 = _mm_add_ps(fiy2,ty);
287 fiz2 = _mm_add_ps(fiz2,tz);
289 fjx0 = _mm_add_ps(fjx0,tx);
290 fjy0 = _mm_add_ps(fjy0,ty);
291 fjz0 = _mm_add_ps(fjz0,tz);
293 fjptrA = f+j_coord_offsetA;
294 fjptrB = f+j_coord_offsetB;
295 fjptrC = f+j_coord_offsetC;
296 fjptrD = f+j_coord_offsetD;
298 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
300 /* Inner loop uses 84 flops */
306 /* Get j neighbor index, and coordinate index */
307 jnrlistA = jjnr[jidx];
308 jnrlistB = jjnr[jidx+1];
309 jnrlistC = jjnr[jidx+2];
310 jnrlistD = jjnr[jidx+3];
311 /* Sign of each element will be negative for non-real atoms.
312 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
313 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
315 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
316 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
317 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
318 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
319 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
320 j_coord_offsetA = DIM*jnrA;
321 j_coord_offsetB = DIM*jnrB;
322 j_coord_offsetC = DIM*jnrC;
323 j_coord_offsetD = DIM*jnrD;
325 /* load j atom coordinates */
326 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
327 x+j_coord_offsetC,x+j_coord_offsetD,
330 /* Calculate displacement vector */
331 dx00 = _mm_sub_ps(ix0,jx0);
332 dy00 = _mm_sub_ps(iy0,jy0);
333 dz00 = _mm_sub_ps(iz0,jz0);
334 dx10 = _mm_sub_ps(ix1,jx0);
335 dy10 = _mm_sub_ps(iy1,jy0);
336 dz10 = _mm_sub_ps(iz1,jz0);
337 dx20 = _mm_sub_ps(ix2,jx0);
338 dy20 = _mm_sub_ps(iy2,jy0);
339 dz20 = _mm_sub_ps(iz2,jz0);
341 /* Calculate squared distance and things based on it */
342 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
343 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
344 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
346 rinv00 = gmx_mm_invsqrt_ps(rsq00);
347 rinv10 = gmx_mm_invsqrt_ps(rsq10);
348 rinv20 = gmx_mm_invsqrt_ps(rsq20);
350 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
351 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
352 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
354 /* Load parameters for j particles */
355 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
356 charge+jnrC+0,charge+jnrD+0);
358 fjx0 = _mm_setzero_ps();
359 fjy0 = _mm_setzero_ps();
360 fjz0 = _mm_setzero_ps();
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 /* Compute parameters for interactions between i and j atoms */
367 qq00 = _mm_mul_ps(iq0,jq0);
369 /* COULOMB ELECTROSTATICS */
370 velec = _mm_mul_ps(qq00,rinv00);
371 felec = _mm_mul_ps(velec,rinvsq00);
373 /* Update potential sum for this i atom from the interaction with this j atom. */
374 velec = _mm_andnot_ps(dummy_mask,velec);
375 velecsum = _mm_add_ps(velecsum,velec);
379 fscal = _mm_andnot_ps(dummy_mask,fscal);
381 /* Calculate temporary vectorial force */
382 tx = _mm_mul_ps(fscal,dx00);
383 ty = _mm_mul_ps(fscal,dy00);
384 tz = _mm_mul_ps(fscal,dz00);
386 /* Update vectorial force */
387 fix0 = _mm_add_ps(fix0,tx);
388 fiy0 = _mm_add_ps(fiy0,ty);
389 fiz0 = _mm_add_ps(fiz0,tz);
391 fjx0 = _mm_add_ps(fjx0,tx);
392 fjy0 = _mm_add_ps(fjy0,ty);
393 fjz0 = _mm_add_ps(fjz0,tz);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 /* Compute parameters for interactions between i and j atoms */
400 qq10 = _mm_mul_ps(iq1,jq0);
402 /* COULOMB ELECTROSTATICS */
403 velec = _mm_mul_ps(qq10,rinv10);
404 felec = _mm_mul_ps(velec,rinvsq10);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velec = _mm_andnot_ps(dummy_mask,velec);
408 velecsum = _mm_add_ps(velecsum,velec);
412 fscal = _mm_andnot_ps(dummy_mask,fscal);
414 /* Calculate temporary vectorial force */
415 tx = _mm_mul_ps(fscal,dx10);
416 ty = _mm_mul_ps(fscal,dy10);
417 tz = _mm_mul_ps(fscal,dz10);
419 /* Update vectorial force */
420 fix1 = _mm_add_ps(fix1,tx);
421 fiy1 = _mm_add_ps(fiy1,ty);
422 fiz1 = _mm_add_ps(fiz1,tz);
424 fjx0 = _mm_add_ps(fjx0,tx);
425 fjy0 = _mm_add_ps(fjy0,ty);
426 fjz0 = _mm_add_ps(fjz0,tz);
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 /* Compute parameters for interactions between i and j atoms */
433 qq20 = _mm_mul_ps(iq2,jq0);
435 /* COULOMB ELECTROSTATICS */
436 velec = _mm_mul_ps(qq20,rinv20);
437 felec = _mm_mul_ps(velec,rinvsq20);
439 /* Update potential sum for this i atom from the interaction with this j atom. */
440 velec = _mm_andnot_ps(dummy_mask,velec);
441 velecsum = _mm_add_ps(velecsum,velec);
445 fscal = _mm_andnot_ps(dummy_mask,fscal);
447 /* Calculate temporary vectorial force */
448 tx = _mm_mul_ps(fscal,dx20);
449 ty = _mm_mul_ps(fscal,dy20);
450 tz = _mm_mul_ps(fscal,dz20);
452 /* Update vectorial force */
453 fix2 = _mm_add_ps(fix2,tx);
454 fiy2 = _mm_add_ps(fiy2,ty);
455 fiz2 = _mm_add_ps(fiz2,tz);
457 fjx0 = _mm_add_ps(fjx0,tx);
458 fjy0 = _mm_add_ps(fjy0,ty);
459 fjz0 = _mm_add_ps(fjz0,tz);
461 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
462 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
463 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
464 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
466 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
468 /* Inner loop uses 84 flops */
471 /* End of innermost loop */
473 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
474 f+i_coord_offset,fshift+i_shift_offset);
477 /* Update potential energies */
478 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
480 /* Increment number of inner iterations */
481 inneriter += j_index_end - j_index_start;
483 /* Outer loop uses 19 flops */
486 /* Increment number of outer iterations */
489 /* Update outer/inner flops */
491 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*19 + inneriter*84);
494 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_single
495 * Electrostatics interaction: Coulomb
496 * VdW interaction: None
497 * Geometry: Water3-Particle
498 * Calculate force/pot: Force
501 nb_kernel_ElecCoul_VdwNone_GeomW3P1_F_sse2_single
502 (t_nblist * gmx_restrict nlist,
503 rvec * gmx_restrict xx,
504 rvec * gmx_restrict ff,
505 t_forcerec * gmx_restrict fr,
506 t_mdatoms * gmx_restrict mdatoms,
507 nb_kernel_data_t * gmx_restrict kernel_data,
508 t_nrnb * gmx_restrict nrnb)
510 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
511 * just 0 for non-waters.
512 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
513 * jnr indices corresponding to data put in the four positions in the SIMD register.
515 int i_shift_offset,i_coord_offset,outeriter,inneriter;
516 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
517 int jnrA,jnrB,jnrC,jnrD;
518 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
519 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
520 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
522 real *shiftvec,*fshift,*x,*f;
523 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
525 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
527 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
529 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
531 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
532 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
533 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
534 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
535 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
536 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
537 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
539 __m128 dummy_mask,cutoff_mask;
540 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
541 __m128 one = _mm_set1_ps(1.0);
542 __m128 two = _mm_set1_ps(2.0);
548 jindex = nlist->jindex;
550 shiftidx = nlist->shift;
552 shiftvec = fr->shift_vec[0];
553 fshift = fr->fshift[0];
554 facel = _mm_set1_ps(fr->epsfac);
555 charge = mdatoms->chargeA;
557 /* Setup water-specific parameters */
558 inr = nlist->iinr[0];
559 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
560 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
561 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
563 /* Avoid stupid compiler warnings */
564 jnrA = jnrB = jnrC = jnrD = 0;
573 for(iidx=0;iidx<4*DIM;iidx++)
578 /* Start outer loop over neighborlists */
579 for(iidx=0; iidx<nri; iidx++)
581 /* Load shift vector for this list */
582 i_shift_offset = DIM*shiftidx[iidx];
584 /* Load limits for loop over neighbors */
585 j_index_start = jindex[iidx];
586 j_index_end = jindex[iidx+1];
588 /* Get outer coordinate index */
590 i_coord_offset = DIM*inr;
592 /* Load i particle coords and add shift vector */
593 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
594 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
596 fix0 = _mm_setzero_ps();
597 fiy0 = _mm_setzero_ps();
598 fiz0 = _mm_setzero_ps();
599 fix1 = _mm_setzero_ps();
600 fiy1 = _mm_setzero_ps();
601 fiz1 = _mm_setzero_ps();
602 fix2 = _mm_setzero_ps();
603 fiy2 = _mm_setzero_ps();
604 fiz2 = _mm_setzero_ps();
606 /* Start inner kernel loop */
607 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
610 /* Get j neighbor index, and coordinate index */
615 j_coord_offsetA = DIM*jnrA;
616 j_coord_offsetB = DIM*jnrB;
617 j_coord_offsetC = DIM*jnrC;
618 j_coord_offsetD = DIM*jnrD;
620 /* load j atom coordinates */
621 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
622 x+j_coord_offsetC,x+j_coord_offsetD,
625 /* Calculate displacement vector */
626 dx00 = _mm_sub_ps(ix0,jx0);
627 dy00 = _mm_sub_ps(iy0,jy0);
628 dz00 = _mm_sub_ps(iz0,jz0);
629 dx10 = _mm_sub_ps(ix1,jx0);
630 dy10 = _mm_sub_ps(iy1,jy0);
631 dz10 = _mm_sub_ps(iz1,jz0);
632 dx20 = _mm_sub_ps(ix2,jx0);
633 dy20 = _mm_sub_ps(iy2,jy0);
634 dz20 = _mm_sub_ps(iz2,jz0);
636 /* Calculate squared distance and things based on it */
637 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
638 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
639 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
641 rinv00 = gmx_mm_invsqrt_ps(rsq00);
642 rinv10 = gmx_mm_invsqrt_ps(rsq10);
643 rinv20 = gmx_mm_invsqrt_ps(rsq20);
645 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
646 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
647 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
649 /* Load parameters for j particles */
650 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
651 charge+jnrC+0,charge+jnrD+0);
653 fjx0 = _mm_setzero_ps();
654 fjy0 = _mm_setzero_ps();
655 fjz0 = _mm_setzero_ps();
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 /* Compute parameters for interactions between i and j atoms */
662 qq00 = _mm_mul_ps(iq0,jq0);
664 /* COULOMB ELECTROSTATICS */
665 velec = _mm_mul_ps(qq00,rinv00);
666 felec = _mm_mul_ps(velec,rinvsq00);
670 /* Calculate temporary vectorial force */
671 tx = _mm_mul_ps(fscal,dx00);
672 ty = _mm_mul_ps(fscal,dy00);
673 tz = _mm_mul_ps(fscal,dz00);
675 /* Update vectorial force */
676 fix0 = _mm_add_ps(fix0,tx);
677 fiy0 = _mm_add_ps(fiy0,ty);
678 fiz0 = _mm_add_ps(fiz0,tz);
680 fjx0 = _mm_add_ps(fjx0,tx);
681 fjy0 = _mm_add_ps(fjy0,ty);
682 fjz0 = _mm_add_ps(fjz0,tz);
684 /**************************
685 * CALCULATE INTERACTIONS *
686 **************************/
688 /* Compute parameters for interactions between i and j atoms */
689 qq10 = _mm_mul_ps(iq1,jq0);
691 /* COULOMB ELECTROSTATICS */
692 velec = _mm_mul_ps(qq10,rinv10);
693 felec = _mm_mul_ps(velec,rinvsq10);
697 /* Calculate temporary vectorial force */
698 tx = _mm_mul_ps(fscal,dx10);
699 ty = _mm_mul_ps(fscal,dy10);
700 tz = _mm_mul_ps(fscal,dz10);
702 /* Update vectorial force */
703 fix1 = _mm_add_ps(fix1,tx);
704 fiy1 = _mm_add_ps(fiy1,ty);
705 fiz1 = _mm_add_ps(fiz1,tz);
707 fjx0 = _mm_add_ps(fjx0,tx);
708 fjy0 = _mm_add_ps(fjy0,ty);
709 fjz0 = _mm_add_ps(fjz0,tz);
711 /**************************
712 * CALCULATE INTERACTIONS *
713 **************************/
715 /* Compute parameters for interactions between i and j atoms */
716 qq20 = _mm_mul_ps(iq2,jq0);
718 /* COULOMB ELECTROSTATICS */
719 velec = _mm_mul_ps(qq20,rinv20);
720 felec = _mm_mul_ps(velec,rinvsq20);
724 /* Calculate temporary vectorial force */
725 tx = _mm_mul_ps(fscal,dx20);
726 ty = _mm_mul_ps(fscal,dy20);
727 tz = _mm_mul_ps(fscal,dz20);
729 /* Update vectorial force */
730 fix2 = _mm_add_ps(fix2,tx);
731 fiy2 = _mm_add_ps(fiy2,ty);
732 fiz2 = _mm_add_ps(fiz2,tz);
734 fjx0 = _mm_add_ps(fjx0,tx);
735 fjy0 = _mm_add_ps(fjy0,ty);
736 fjz0 = _mm_add_ps(fjz0,tz);
738 fjptrA = f+j_coord_offsetA;
739 fjptrB = f+j_coord_offsetB;
740 fjptrC = f+j_coord_offsetC;
741 fjptrD = f+j_coord_offsetD;
743 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
745 /* Inner loop uses 81 flops */
751 /* Get j neighbor index, and coordinate index */
752 jnrlistA = jjnr[jidx];
753 jnrlistB = jjnr[jidx+1];
754 jnrlistC = jjnr[jidx+2];
755 jnrlistD = jjnr[jidx+3];
756 /* Sign of each element will be negative for non-real atoms.
757 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
758 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
760 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
761 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
762 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
763 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
764 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
765 j_coord_offsetA = DIM*jnrA;
766 j_coord_offsetB = DIM*jnrB;
767 j_coord_offsetC = DIM*jnrC;
768 j_coord_offsetD = DIM*jnrD;
770 /* load j atom coordinates */
771 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
772 x+j_coord_offsetC,x+j_coord_offsetD,
775 /* Calculate displacement vector */
776 dx00 = _mm_sub_ps(ix0,jx0);
777 dy00 = _mm_sub_ps(iy0,jy0);
778 dz00 = _mm_sub_ps(iz0,jz0);
779 dx10 = _mm_sub_ps(ix1,jx0);
780 dy10 = _mm_sub_ps(iy1,jy0);
781 dz10 = _mm_sub_ps(iz1,jz0);
782 dx20 = _mm_sub_ps(ix2,jx0);
783 dy20 = _mm_sub_ps(iy2,jy0);
784 dz20 = _mm_sub_ps(iz2,jz0);
786 /* Calculate squared distance and things based on it */
787 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
788 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
789 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
791 rinv00 = gmx_mm_invsqrt_ps(rsq00);
792 rinv10 = gmx_mm_invsqrt_ps(rsq10);
793 rinv20 = gmx_mm_invsqrt_ps(rsq20);
795 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
796 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
797 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
799 /* Load parameters for j particles */
800 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
801 charge+jnrC+0,charge+jnrD+0);
803 fjx0 = _mm_setzero_ps();
804 fjy0 = _mm_setzero_ps();
805 fjz0 = _mm_setzero_ps();
807 /**************************
808 * CALCULATE INTERACTIONS *
809 **************************/
811 /* Compute parameters for interactions between i and j atoms */
812 qq00 = _mm_mul_ps(iq0,jq0);
814 /* COULOMB ELECTROSTATICS */
815 velec = _mm_mul_ps(qq00,rinv00);
816 felec = _mm_mul_ps(velec,rinvsq00);
820 fscal = _mm_andnot_ps(dummy_mask,fscal);
822 /* Calculate temporary vectorial force */
823 tx = _mm_mul_ps(fscal,dx00);
824 ty = _mm_mul_ps(fscal,dy00);
825 tz = _mm_mul_ps(fscal,dz00);
827 /* Update vectorial force */
828 fix0 = _mm_add_ps(fix0,tx);
829 fiy0 = _mm_add_ps(fiy0,ty);
830 fiz0 = _mm_add_ps(fiz0,tz);
832 fjx0 = _mm_add_ps(fjx0,tx);
833 fjy0 = _mm_add_ps(fjy0,ty);
834 fjz0 = _mm_add_ps(fjz0,tz);
836 /**************************
837 * CALCULATE INTERACTIONS *
838 **************************/
840 /* Compute parameters for interactions between i and j atoms */
841 qq10 = _mm_mul_ps(iq1,jq0);
843 /* COULOMB ELECTROSTATICS */
844 velec = _mm_mul_ps(qq10,rinv10);
845 felec = _mm_mul_ps(velec,rinvsq10);
849 fscal = _mm_andnot_ps(dummy_mask,fscal);
851 /* Calculate temporary vectorial force */
852 tx = _mm_mul_ps(fscal,dx10);
853 ty = _mm_mul_ps(fscal,dy10);
854 tz = _mm_mul_ps(fscal,dz10);
856 /* Update vectorial force */
857 fix1 = _mm_add_ps(fix1,tx);
858 fiy1 = _mm_add_ps(fiy1,ty);
859 fiz1 = _mm_add_ps(fiz1,tz);
861 fjx0 = _mm_add_ps(fjx0,tx);
862 fjy0 = _mm_add_ps(fjy0,ty);
863 fjz0 = _mm_add_ps(fjz0,tz);
865 /**************************
866 * CALCULATE INTERACTIONS *
867 **************************/
869 /* Compute parameters for interactions between i and j atoms */
870 qq20 = _mm_mul_ps(iq2,jq0);
872 /* COULOMB ELECTROSTATICS */
873 velec = _mm_mul_ps(qq20,rinv20);
874 felec = _mm_mul_ps(velec,rinvsq20);
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);