2 * Note: this file was generated by the Gromacs sse4_1_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_sse4_1_single.h"
34 #include "kernelutil_x86_sse4_1_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sse4_1_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_VF_sse4_1_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;
76 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
77 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
78 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
79 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
80 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
81 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
82 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
83 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
86 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
89 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
90 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
91 __m128 dummy_mask,cutoff_mask;
92 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
93 __m128 one = _mm_set1_ps(1.0);
94 __m128 two = _mm_set1_ps(2.0);
100 jindex = nlist->jindex;
102 shiftidx = nlist->shift;
104 shiftvec = fr->shift_vec[0];
105 fshift = fr->fshift[0];
106 facel = _mm_set1_ps(fr->epsfac);
107 charge = mdatoms->chargeA;
108 nvdwtype = fr->ntype;
110 vdwtype = mdatoms->typeA;
112 /* Setup water-specific parameters */
113 inr = nlist->iinr[0];
114 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
115 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
116 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
117 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
119 /* Avoid stupid compiler warnings */
120 jnrA = jnrB = jnrC = jnrD = 0;
129 for(iidx=0;iidx<4*DIM;iidx++)
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
150 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
152 fix0 = _mm_setzero_ps();
153 fiy0 = _mm_setzero_ps();
154 fiz0 = _mm_setzero_ps();
155 fix1 = _mm_setzero_ps();
156 fiy1 = _mm_setzero_ps();
157 fiz1 = _mm_setzero_ps();
158 fix2 = _mm_setzero_ps();
159 fiy2 = _mm_setzero_ps();
160 fiz2 = _mm_setzero_ps();
161 fix3 = _mm_setzero_ps();
162 fiy3 = _mm_setzero_ps();
163 fiz3 = _mm_setzero_ps();
165 /* Reset potential sums */
166 velecsum = _mm_setzero_ps();
167 vvdwsum = _mm_setzero_ps();
169 /* Start inner kernel loop */
170 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
173 /* Get j neighbor index, and coordinate index */
178 j_coord_offsetA = DIM*jnrA;
179 j_coord_offsetB = DIM*jnrB;
180 j_coord_offsetC = DIM*jnrC;
181 j_coord_offsetD = DIM*jnrD;
183 /* load j atom coordinates */
184 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
185 x+j_coord_offsetC,x+j_coord_offsetD,
188 /* Calculate displacement vector */
189 dx00 = _mm_sub_ps(ix0,jx0);
190 dy00 = _mm_sub_ps(iy0,jy0);
191 dz00 = _mm_sub_ps(iz0,jz0);
192 dx10 = _mm_sub_ps(ix1,jx0);
193 dy10 = _mm_sub_ps(iy1,jy0);
194 dz10 = _mm_sub_ps(iz1,jz0);
195 dx20 = _mm_sub_ps(ix2,jx0);
196 dy20 = _mm_sub_ps(iy2,jy0);
197 dz20 = _mm_sub_ps(iz2,jz0);
198 dx30 = _mm_sub_ps(ix3,jx0);
199 dy30 = _mm_sub_ps(iy3,jy0);
200 dz30 = _mm_sub_ps(iz3,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
204 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
205 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
206 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
208 rinv10 = gmx_mm_invsqrt_ps(rsq10);
209 rinv20 = gmx_mm_invsqrt_ps(rsq20);
210 rinv30 = gmx_mm_invsqrt_ps(rsq30);
212 rinvsq00 = gmx_mm_inv_ps(rsq00);
213 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
214 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
215 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
217 /* Load parameters for j particles */
218 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
219 charge+jnrC+0,charge+jnrD+0);
220 vdwjidx0A = 2*vdwtype[jnrA+0];
221 vdwjidx0B = 2*vdwtype[jnrB+0];
222 vdwjidx0C = 2*vdwtype[jnrC+0];
223 vdwjidx0D = 2*vdwtype[jnrD+0];
225 /**************************
226 * CALCULATE INTERACTIONS *
227 **************************/
229 /* Compute parameters for interactions between i and j atoms */
230 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
231 vdwparam+vdwioffset0+vdwjidx0B,
232 vdwparam+vdwioffset0+vdwjidx0C,
233 vdwparam+vdwioffset0+vdwjidx0D,
236 /* LENNARD-JONES DISPERSION/REPULSION */
238 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
239 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
240 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
241 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
242 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
244 /* Update potential sum for this i atom from the interaction with this j atom. */
245 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
249 /* Calculate temporary vectorial force */
250 tx = _mm_mul_ps(fscal,dx00);
251 ty = _mm_mul_ps(fscal,dy00);
252 tz = _mm_mul_ps(fscal,dz00);
254 /* Update vectorial force */
255 fix0 = _mm_add_ps(fix0,tx);
256 fiy0 = _mm_add_ps(fiy0,ty);
257 fiz0 = _mm_add_ps(fiz0,tz);
259 fjptrA = f+j_coord_offsetA;
260 fjptrB = f+j_coord_offsetB;
261 fjptrC = f+j_coord_offsetC;
262 fjptrD = f+j_coord_offsetD;
263 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
265 /**************************
266 * CALCULATE INTERACTIONS *
267 **************************/
269 /* Compute parameters for interactions between i and j atoms */
270 qq10 = _mm_mul_ps(iq1,jq0);
272 /* COULOMB ELECTROSTATICS */
273 velec = _mm_mul_ps(qq10,rinv10);
274 felec = _mm_mul_ps(velec,rinvsq10);
276 /* Update potential sum for this i atom from the interaction with this j atom. */
277 velecsum = _mm_add_ps(velecsum,velec);
281 /* Calculate temporary vectorial force */
282 tx = _mm_mul_ps(fscal,dx10);
283 ty = _mm_mul_ps(fscal,dy10);
284 tz = _mm_mul_ps(fscal,dz10);
286 /* Update vectorial force */
287 fix1 = _mm_add_ps(fix1,tx);
288 fiy1 = _mm_add_ps(fiy1,ty);
289 fiz1 = _mm_add_ps(fiz1,tz);
291 fjptrA = f+j_coord_offsetA;
292 fjptrB = f+j_coord_offsetB;
293 fjptrC = f+j_coord_offsetC;
294 fjptrD = f+j_coord_offsetD;
295 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
301 /* Compute parameters for interactions between i and j atoms */
302 qq20 = _mm_mul_ps(iq2,jq0);
304 /* COULOMB ELECTROSTATICS */
305 velec = _mm_mul_ps(qq20,rinv20);
306 felec = _mm_mul_ps(velec,rinvsq20);
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 velecsum = _mm_add_ps(velecsum,velec);
313 /* Calculate temporary vectorial force */
314 tx = _mm_mul_ps(fscal,dx20);
315 ty = _mm_mul_ps(fscal,dy20);
316 tz = _mm_mul_ps(fscal,dz20);
318 /* Update vectorial force */
319 fix2 = _mm_add_ps(fix2,tx);
320 fiy2 = _mm_add_ps(fiy2,ty);
321 fiz2 = _mm_add_ps(fiz2,tz);
323 fjptrA = f+j_coord_offsetA;
324 fjptrB = f+j_coord_offsetB;
325 fjptrC = f+j_coord_offsetC;
326 fjptrD = f+j_coord_offsetD;
327 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
329 /**************************
330 * CALCULATE INTERACTIONS *
331 **************************/
333 /* Compute parameters for interactions between i and j atoms */
334 qq30 = _mm_mul_ps(iq3,jq0);
336 /* COULOMB ELECTROSTATICS */
337 velec = _mm_mul_ps(qq30,rinv30);
338 felec = _mm_mul_ps(velec,rinvsq30);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _mm_add_ps(velecsum,velec);
345 /* Calculate temporary vectorial force */
346 tx = _mm_mul_ps(fscal,dx30);
347 ty = _mm_mul_ps(fscal,dy30);
348 tz = _mm_mul_ps(fscal,dz30);
350 /* Update vectorial force */
351 fix3 = _mm_add_ps(fix3,tx);
352 fiy3 = _mm_add_ps(fiy3,ty);
353 fiz3 = _mm_add_ps(fiz3,tz);
355 fjptrA = f+j_coord_offsetA;
356 fjptrB = f+j_coord_offsetB;
357 fjptrC = f+j_coord_offsetC;
358 fjptrD = f+j_coord_offsetD;
359 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
361 /* Inner loop uses 116 flops */
367 /* Get j neighbor index, and coordinate index */
368 jnrlistA = jjnr[jidx];
369 jnrlistB = jjnr[jidx+1];
370 jnrlistC = jjnr[jidx+2];
371 jnrlistD = jjnr[jidx+3];
372 /* Sign of each element will be negative for non-real atoms.
373 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
374 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
376 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
377 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
378 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
379 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
380 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
381 j_coord_offsetA = DIM*jnrA;
382 j_coord_offsetB = DIM*jnrB;
383 j_coord_offsetC = DIM*jnrC;
384 j_coord_offsetD = DIM*jnrD;
386 /* load j atom coordinates */
387 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
388 x+j_coord_offsetC,x+j_coord_offsetD,
391 /* Calculate displacement vector */
392 dx00 = _mm_sub_ps(ix0,jx0);
393 dy00 = _mm_sub_ps(iy0,jy0);
394 dz00 = _mm_sub_ps(iz0,jz0);
395 dx10 = _mm_sub_ps(ix1,jx0);
396 dy10 = _mm_sub_ps(iy1,jy0);
397 dz10 = _mm_sub_ps(iz1,jz0);
398 dx20 = _mm_sub_ps(ix2,jx0);
399 dy20 = _mm_sub_ps(iy2,jy0);
400 dz20 = _mm_sub_ps(iz2,jz0);
401 dx30 = _mm_sub_ps(ix3,jx0);
402 dy30 = _mm_sub_ps(iy3,jy0);
403 dz30 = _mm_sub_ps(iz3,jz0);
405 /* Calculate squared distance and things based on it */
406 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
407 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
408 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
409 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
411 rinv10 = gmx_mm_invsqrt_ps(rsq10);
412 rinv20 = gmx_mm_invsqrt_ps(rsq20);
413 rinv30 = gmx_mm_invsqrt_ps(rsq30);
415 rinvsq00 = gmx_mm_inv_ps(rsq00);
416 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
417 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
418 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
420 /* Load parameters for j particles */
421 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
422 charge+jnrC+0,charge+jnrD+0);
423 vdwjidx0A = 2*vdwtype[jnrA+0];
424 vdwjidx0B = 2*vdwtype[jnrB+0];
425 vdwjidx0C = 2*vdwtype[jnrC+0];
426 vdwjidx0D = 2*vdwtype[jnrD+0];
428 /**************************
429 * CALCULATE INTERACTIONS *
430 **************************/
432 /* Compute parameters for interactions between i and j atoms */
433 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
434 vdwparam+vdwioffset0+vdwjidx0B,
435 vdwparam+vdwioffset0+vdwjidx0C,
436 vdwparam+vdwioffset0+vdwjidx0D,
439 /* LENNARD-JONES DISPERSION/REPULSION */
441 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
442 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
443 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
444 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
445 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
447 /* Update potential sum for this i atom from the interaction with this j atom. */
448 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
449 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
453 fscal = _mm_andnot_ps(dummy_mask,fscal);
455 /* Calculate temporary vectorial force */
456 tx = _mm_mul_ps(fscal,dx00);
457 ty = _mm_mul_ps(fscal,dy00);
458 tz = _mm_mul_ps(fscal,dz00);
460 /* Update vectorial force */
461 fix0 = _mm_add_ps(fix0,tx);
462 fiy0 = _mm_add_ps(fiy0,ty);
463 fiz0 = _mm_add_ps(fiz0,tz);
465 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
466 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
467 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
468 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
469 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
471 /**************************
472 * CALCULATE INTERACTIONS *
473 **************************/
475 /* Compute parameters for interactions between i and j atoms */
476 qq10 = _mm_mul_ps(iq1,jq0);
478 /* COULOMB ELECTROSTATICS */
479 velec = _mm_mul_ps(qq10,rinv10);
480 felec = _mm_mul_ps(velec,rinvsq10);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velec = _mm_andnot_ps(dummy_mask,velec);
484 velecsum = _mm_add_ps(velecsum,velec);
488 fscal = _mm_andnot_ps(dummy_mask,fscal);
490 /* Calculate temporary vectorial force */
491 tx = _mm_mul_ps(fscal,dx10);
492 ty = _mm_mul_ps(fscal,dy10);
493 tz = _mm_mul_ps(fscal,dz10);
495 /* Update vectorial force */
496 fix1 = _mm_add_ps(fix1,tx);
497 fiy1 = _mm_add_ps(fiy1,ty);
498 fiz1 = _mm_add_ps(fiz1,tz);
500 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
501 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
502 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
503 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
504 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
506 /**************************
507 * CALCULATE INTERACTIONS *
508 **************************/
510 /* Compute parameters for interactions between i and j atoms */
511 qq20 = _mm_mul_ps(iq2,jq0);
513 /* COULOMB ELECTROSTATICS */
514 velec = _mm_mul_ps(qq20,rinv20);
515 felec = _mm_mul_ps(velec,rinvsq20);
517 /* Update potential sum for this i atom from the interaction with this j atom. */
518 velec = _mm_andnot_ps(dummy_mask,velec);
519 velecsum = _mm_add_ps(velecsum,velec);
523 fscal = _mm_andnot_ps(dummy_mask,fscal);
525 /* Calculate temporary vectorial force */
526 tx = _mm_mul_ps(fscal,dx20);
527 ty = _mm_mul_ps(fscal,dy20);
528 tz = _mm_mul_ps(fscal,dz20);
530 /* Update vectorial force */
531 fix2 = _mm_add_ps(fix2,tx);
532 fiy2 = _mm_add_ps(fiy2,ty);
533 fiz2 = _mm_add_ps(fiz2,tz);
535 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
536 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
537 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
538 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
539 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 /* Compute parameters for interactions between i and j atoms */
546 qq30 = _mm_mul_ps(iq3,jq0);
548 /* COULOMB ELECTROSTATICS */
549 velec = _mm_mul_ps(qq30,rinv30);
550 felec = _mm_mul_ps(velec,rinvsq30);
552 /* Update potential sum for this i atom from the interaction with this j atom. */
553 velec = _mm_andnot_ps(dummy_mask,velec);
554 velecsum = _mm_add_ps(velecsum,velec);
558 fscal = _mm_andnot_ps(dummy_mask,fscal);
560 /* Calculate temporary vectorial force */
561 tx = _mm_mul_ps(fscal,dx30);
562 ty = _mm_mul_ps(fscal,dy30);
563 tz = _mm_mul_ps(fscal,dz30);
565 /* Update vectorial force */
566 fix3 = _mm_add_ps(fix3,tx);
567 fiy3 = _mm_add_ps(fiy3,ty);
568 fiz3 = _mm_add_ps(fiz3,tz);
570 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
571 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
572 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
573 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
574 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
576 /* Inner loop uses 116 flops */
579 /* End of innermost loop */
581 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
582 f+i_coord_offset,fshift+i_shift_offset);
585 /* Update potential energies */
586 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
587 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
589 /* Increment number of inner iterations */
590 inneriter += j_index_end - j_index_start;
592 /* Outer loop uses 26 flops */
595 /* Increment number of outer iterations */
598 /* Update outer/inner flops */
600 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*116);
603 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse4_1_single
604 * Electrostatics interaction: Coulomb
605 * VdW interaction: LennardJones
606 * Geometry: Water4-Particle
607 * Calculate force/pot: Force
610 nb_kernel_ElecCoul_VdwLJ_GeomW4P1_F_sse4_1_single
611 (t_nblist * gmx_restrict nlist,
612 rvec * gmx_restrict xx,
613 rvec * gmx_restrict ff,
614 t_forcerec * gmx_restrict fr,
615 t_mdatoms * gmx_restrict mdatoms,
616 nb_kernel_data_t * gmx_restrict kernel_data,
617 t_nrnb * gmx_restrict nrnb)
619 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
620 * just 0 for non-waters.
621 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
622 * jnr indices corresponding to data put in the four positions in the SIMD register.
624 int i_shift_offset,i_coord_offset,outeriter,inneriter;
625 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
626 int jnrA,jnrB,jnrC,jnrD;
627 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
628 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
629 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
631 real *shiftvec,*fshift,*x,*f;
632 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
634 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
636 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
638 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
640 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
642 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
643 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
644 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
645 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
646 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
647 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
648 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
649 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
652 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
655 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
656 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
657 __m128 dummy_mask,cutoff_mask;
658 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
659 __m128 one = _mm_set1_ps(1.0);
660 __m128 two = _mm_set1_ps(2.0);
666 jindex = nlist->jindex;
668 shiftidx = nlist->shift;
670 shiftvec = fr->shift_vec[0];
671 fshift = fr->fshift[0];
672 facel = _mm_set1_ps(fr->epsfac);
673 charge = mdatoms->chargeA;
674 nvdwtype = fr->ntype;
676 vdwtype = mdatoms->typeA;
678 /* Setup water-specific parameters */
679 inr = nlist->iinr[0];
680 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
681 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
682 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
683 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
685 /* Avoid stupid compiler warnings */
686 jnrA = jnrB = jnrC = jnrD = 0;
695 for(iidx=0;iidx<4*DIM;iidx++)
700 /* Start outer loop over neighborlists */
701 for(iidx=0; iidx<nri; iidx++)
703 /* Load shift vector for this list */
704 i_shift_offset = DIM*shiftidx[iidx];
706 /* Load limits for loop over neighbors */
707 j_index_start = jindex[iidx];
708 j_index_end = jindex[iidx+1];
710 /* Get outer coordinate index */
712 i_coord_offset = DIM*inr;
714 /* Load i particle coords and add shift vector */
715 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
716 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
718 fix0 = _mm_setzero_ps();
719 fiy0 = _mm_setzero_ps();
720 fiz0 = _mm_setzero_ps();
721 fix1 = _mm_setzero_ps();
722 fiy1 = _mm_setzero_ps();
723 fiz1 = _mm_setzero_ps();
724 fix2 = _mm_setzero_ps();
725 fiy2 = _mm_setzero_ps();
726 fiz2 = _mm_setzero_ps();
727 fix3 = _mm_setzero_ps();
728 fiy3 = _mm_setzero_ps();
729 fiz3 = _mm_setzero_ps();
731 /* Start inner kernel loop */
732 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
735 /* Get j neighbor index, and coordinate index */
740 j_coord_offsetA = DIM*jnrA;
741 j_coord_offsetB = DIM*jnrB;
742 j_coord_offsetC = DIM*jnrC;
743 j_coord_offsetD = DIM*jnrD;
745 /* load j atom coordinates */
746 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
747 x+j_coord_offsetC,x+j_coord_offsetD,
750 /* Calculate displacement vector */
751 dx00 = _mm_sub_ps(ix0,jx0);
752 dy00 = _mm_sub_ps(iy0,jy0);
753 dz00 = _mm_sub_ps(iz0,jz0);
754 dx10 = _mm_sub_ps(ix1,jx0);
755 dy10 = _mm_sub_ps(iy1,jy0);
756 dz10 = _mm_sub_ps(iz1,jz0);
757 dx20 = _mm_sub_ps(ix2,jx0);
758 dy20 = _mm_sub_ps(iy2,jy0);
759 dz20 = _mm_sub_ps(iz2,jz0);
760 dx30 = _mm_sub_ps(ix3,jx0);
761 dy30 = _mm_sub_ps(iy3,jy0);
762 dz30 = _mm_sub_ps(iz3,jz0);
764 /* Calculate squared distance and things based on it */
765 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
766 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
767 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
768 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
770 rinv10 = gmx_mm_invsqrt_ps(rsq10);
771 rinv20 = gmx_mm_invsqrt_ps(rsq20);
772 rinv30 = gmx_mm_invsqrt_ps(rsq30);
774 rinvsq00 = gmx_mm_inv_ps(rsq00);
775 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
776 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
777 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
779 /* Load parameters for j particles */
780 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
781 charge+jnrC+0,charge+jnrD+0);
782 vdwjidx0A = 2*vdwtype[jnrA+0];
783 vdwjidx0B = 2*vdwtype[jnrB+0];
784 vdwjidx0C = 2*vdwtype[jnrC+0];
785 vdwjidx0D = 2*vdwtype[jnrD+0];
787 /**************************
788 * CALCULATE INTERACTIONS *
789 **************************/
791 /* Compute parameters for interactions between i and j atoms */
792 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
793 vdwparam+vdwioffset0+vdwjidx0B,
794 vdwparam+vdwioffset0+vdwjidx0C,
795 vdwparam+vdwioffset0+vdwjidx0D,
798 /* LENNARD-JONES DISPERSION/REPULSION */
800 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
801 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
805 /* Calculate temporary vectorial force */
806 tx = _mm_mul_ps(fscal,dx00);
807 ty = _mm_mul_ps(fscal,dy00);
808 tz = _mm_mul_ps(fscal,dz00);
810 /* Update vectorial force */
811 fix0 = _mm_add_ps(fix0,tx);
812 fiy0 = _mm_add_ps(fiy0,ty);
813 fiz0 = _mm_add_ps(fiz0,tz);
815 fjptrA = f+j_coord_offsetA;
816 fjptrB = f+j_coord_offsetB;
817 fjptrC = f+j_coord_offsetC;
818 fjptrD = f+j_coord_offsetD;
819 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
821 /**************************
822 * CALCULATE INTERACTIONS *
823 **************************/
825 /* Compute parameters for interactions between i and j atoms */
826 qq10 = _mm_mul_ps(iq1,jq0);
828 /* COULOMB ELECTROSTATICS */
829 velec = _mm_mul_ps(qq10,rinv10);
830 felec = _mm_mul_ps(velec,rinvsq10);
834 /* Calculate temporary vectorial force */
835 tx = _mm_mul_ps(fscal,dx10);
836 ty = _mm_mul_ps(fscal,dy10);
837 tz = _mm_mul_ps(fscal,dz10);
839 /* Update vectorial force */
840 fix1 = _mm_add_ps(fix1,tx);
841 fiy1 = _mm_add_ps(fiy1,ty);
842 fiz1 = _mm_add_ps(fiz1,tz);
844 fjptrA = f+j_coord_offsetA;
845 fjptrB = f+j_coord_offsetB;
846 fjptrC = f+j_coord_offsetC;
847 fjptrD = f+j_coord_offsetD;
848 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 /* Compute parameters for interactions between i and j atoms */
855 qq20 = _mm_mul_ps(iq2,jq0);
857 /* COULOMB ELECTROSTATICS */
858 velec = _mm_mul_ps(qq20,rinv20);
859 felec = _mm_mul_ps(velec,rinvsq20);
863 /* Calculate temporary vectorial force */
864 tx = _mm_mul_ps(fscal,dx20);
865 ty = _mm_mul_ps(fscal,dy20);
866 tz = _mm_mul_ps(fscal,dz20);
868 /* Update vectorial force */
869 fix2 = _mm_add_ps(fix2,tx);
870 fiy2 = _mm_add_ps(fiy2,ty);
871 fiz2 = _mm_add_ps(fiz2,tz);
873 fjptrA = f+j_coord_offsetA;
874 fjptrB = f+j_coord_offsetB;
875 fjptrC = f+j_coord_offsetC;
876 fjptrD = f+j_coord_offsetD;
877 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
879 /**************************
880 * CALCULATE INTERACTIONS *
881 **************************/
883 /* Compute parameters for interactions between i and j atoms */
884 qq30 = _mm_mul_ps(iq3,jq0);
886 /* COULOMB ELECTROSTATICS */
887 velec = _mm_mul_ps(qq30,rinv30);
888 felec = _mm_mul_ps(velec,rinvsq30);
892 /* Calculate temporary vectorial force */
893 tx = _mm_mul_ps(fscal,dx30);
894 ty = _mm_mul_ps(fscal,dy30);
895 tz = _mm_mul_ps(fscal,dz30);
897 /* Update vectorial force */
898 fix3 = _mm_add_ps(fix3,tx);
899 fiy3 = _mm_add_ps(fiy3,ty);
900 fiz3 = _mm_add_ps(fiz3,tz);
902 fjptrA = f+j_coord_offsetA;
903 fjptrB = f+j_coord_offsetB;
904 fjptrC = f+j_coord_offsetC;
905 fjptrD = f+j_coord_offsetD;
906 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
908 /* Inner loop uses 108 flops */
914 /* Get j neighbor index, and coordinate index */
915 jnrlistA = jjnr[jidx];
916 jnrlistB = jjnr[jidx+1];
917 jnrlistC = jjnr[jidx+2];
918 jnrlistD = jjnr[jidx+3];
919 /* Sign of each element will be negative for non-real atoms.
920 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
921 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
923 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
924 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
925 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
926 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
927 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
928 j_coord_offsetA = DIM*jnrA;
929 j_coord_offsetB = DIM*jnrB;
930 j_coord_offsetC = DIM*jnrC;
931 j_coord_offsetD = DIM*jnrD;
933 /* load j atom coordinates */
934 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
935 x+j_coord_offsetC,x+j_coord_offsetD,
938 /* Calculate displacement vector */
939 dx00 = _mm_sub_ps(ix0,jx0);
940 dy00 = _mm_sub_ps(iy0,jy0);
941 dz00 = _mm_sub_ps(iz0,jz0);
942 dx10 = _mm_sub_ps(ix1,jx0);
943 dy10 = _mm_sub_ps(iy1,jy0);
944 dz10 = _mm_sub_ps(iz1,jz0);
945 dx20 = _mm_sub_ps(ix2,jx0);
946 dy20 = _mm_sub_ps(iy2,jy0);
947 dz20 = _mm_sub_ps(iz2,jz0);
948 dx30 = _mm_sub_ps(ix3,jx0);
949 dy30 = _mm_sub_ps(iy3,jy0);
950 dz30 = _mm_sub_ps(iz3,jz0);
952 /* Calculate squared distance and things based on it */
953 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
954 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
955 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
956 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
958 rinv10 = gmx_mm_invsqrt_ps(rsq10);
959 rinv20 = gmx_mm_invsqrt_ps(rsq20);
960 rinv30 = gmx_mm_invsqrt_ps(rsq30);
962 rinvsq00 = gmx_mm_inv_ps(rsq00);
963 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
964 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
965 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
967 /* Load parameters for j particles */
968 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
969 charge+jnrC+0,charge+jnrD+0);
970 vdwjidx0A = 2*vdwtype[jnrA+0];
971 vdwjidx0B = 2*vdwtype[jnrB+0];
972 vdwjidx0C = 2*vdwtype[jnrC+0];
973 vdwjidx0D = 2*vdwtype[jnrD+0];
975 /**************************
976 * CALCULATE INTERACTIONS *
977 **************************/
979 /* Compute parameters for interactions between i and j atoms */
980 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
981 vdwparam+vdwioffset0+vdwjidx0B,
982 vdwparam+vdwioffset0+vdwjidx0C,
983 vdwparam+vdwioffset0+vdwjidx0D,
986 /* LENNARD-JONES DISPERSION/REPULSION */
988 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
989 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
993 fscal = _mm_andnot_ps(dummy_mask,fscal);
995 /* Calculate temporary vectorial force */
996 tx = _mm_mul_ps(fscal,dx00);
997 ty = _mm_mul_ps(fscal,dy00);
998 tz = _mm_mul_ps(fscal,dz00);
1000 /* Update vectorial force */
1001 fix0 = _mm_add_ps(fix0,tx);
1002 fiy0 = _mm_add_ps(fiy0,ty);
1003 fiz0 = _mm_add_ps(fiz0,tz);
1005 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1006 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1007 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1008 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1009 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 /* Compute parameters for interactions between i and j atoms */
1016 qq10 = _mm_mul_ps(iq1,jq0);
1018 /* COULOMB ELECTROSTATICS */
1019 velec = _mm_mul_ps(qq10,rinv10);
1020 felec = _mm_mul_ps(velec,rinvsq10);
1024 fscal = _mm_andnot_ps(dummy_mask,fscal);
1026 /* Calculate temporary vectorial force */
1027 tx = _mm_mul_ps(fscal,dx10);
1028 ty = _mm_mul_ps(fscal,dy10);
1029 tz = _mm_mul_ps(fscal,dz10);
1031 /* Update vectorial force */
1032 fix1 = _mm_add_ps(fix1,tx);
1033 fiy1 = _mm_add_ps(fiy1,ty);
1034 fiz1 = _mm_add_ps(fiz1,tz);
1036 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1037 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1038 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1039 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1040 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1042 /**************************
1043 * CALCULATE INTERACTIONS *
1044 **************************/
1046 /* Compute parameters for interactions between i and j atoms */
1047 qq20 = _mm_mul_ps(iq2,jq0);
1049 /* COULOMB ELECTROSTATICS */
1050 velec = _mm_mul_ps(qq20,rinv20);
1051 felec = _mm_mul_ps(velec,rinvsq20);
1055 fscal = _mm_andnot_ps(dummy_mask,fscal);
1057 /* Calculate temporary vectorial force */
1058 tx = _mm_mul_ps(fscal,dx20);
1059 ty = _mm_mul_ps(fscal,dy20);
1060 tz = _mm_mul_ps(fscal,dz20);
1062 /* Update vectorial force */
1063 fix2 = _mm_add_ps(fix2,tx);
1064 fiy2 = _mm_add_ps(fiy2,ty);
1065 fiz2 = _mm_add_ps(fiz2,tz);
1067 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1068 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1069 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1070 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1071 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1073 /**************************
1074 * CALCULATE INTERACTIONS *
1075 **************************/
1077 /* Compute parameters for interactions between i and j atoms */
1078 qq30 = _mm_mul_ps(iq3,jq0);
1080 /* COULOMB ELECTROSTATICS */
1081 velec = _mm_mul_ps(qq30,rinv30);
1082 felec = _mm_mul_ps(velec,rinvsq30);
1086 fscal = _mm_andnot_ps(dummy_mask,fscal);
1088 /* Calculate temporary vectorial force */
1089 tx = _mm_mul_ps(fscal,dx30);
1090 ty = _mm_mul_ps(fscal,dy30);
1091 tz = _mm_mul_ps(fscal,dz30);
1093 /* Update vectorial force */
1094 fix3 = _mm_add_ps(fix3,tx);
1095 fiy3 = _mm_add_ps(fiy3,ty);
1096 fiz3 = _mm_add_ps(fiz3,tz);
1098 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1099 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1100 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1101 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1102 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
1104 /* Inner loop uses 108 flops */
1107 /* End of innermost loop */
1109 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1110 f+i_coord_offset,fshift+i_shift_offset);
1112 /* Increment number of inner iterations */
1113 inneriter += j_index_end - j_index_start;
1115 /* Outer loop uses 24 flops */
1118 /* Increment number of outer iterations */
1121 /* Update outer/inner flops */
1123 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*108);