2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW3P1_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
105 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
106 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
108 __m128 dummy_mask,cutoff_mask;
109 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
110 __m128 one = _mm_set1_ps(1.0);
111 __m128 two = _mm_set1_ps(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm_set1_ps(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
130 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
131 beta2 = _mm_mul_ps(beta,beta);
132 beta3 = _mm_mul_ps(beta,beta2);
133 ewtab = fr->ic->tabq_coul_FDV0;
134 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
135 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
140 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
141 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
142 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
144 /* Avoid stupid compiler warnings */
145 jnrA = jnrB = jnrC = jnrD = 0;
154 for(iidx=0;iidx<4*DIM;iidx++)
159 /* Start outer loop over neighborlists */
160 for(iidx=0; iidx<nri; iidx++)
162 /* Load shift vector for this list */
163 i_shift_offset = DIM*shiftidx[iidx];
165 /* Load limits for loop over neighbors */
166 j_index_start = jindex[iidx];
167 j_index_end = jindex[iidx+1];
169 /* Get outer coordinate index */
171 i_coord_offset = DIM*inr;
173 /* Load i particle coords and add shift vector */
174 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
175 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
177 fix0 = _mm_setzero_ps();
178 fiy0 = _mm_setzero_ps();
179 fiz0 = _mm_setzero_ps();
180 fix1 = _mm_setzero_ps();
181 fiy1 = _mm_setzero_ps();
182 fiz1 = _mm_setzero_ps();
183 fix2 = _mm_setzero_ps();
184 fiy2 = _mm_setzero_ps();
185 fiz2 = _mm_setzero_ps();
187 /* Reset potential sums */
188 velecsum = _mm_setzero_ps();
189 vvdwsum = _mm_setzero_ps();
191 /* Start inner kernel loop */
192 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
195 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
202 j_coord_offsetC = DIM*jnrC;
203 j_coord_offsetD = DIM*jnrD;
205 /* load j atom coordinates */
206 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
207 x+j_coord_offsetC,x+j_coord_offsetD,
210 /* Calculate displacement vector */
211 dx00 = _mm_sub_ps(ix0,jx0);
212 dy00 = _mm_sub_ps(iy0,jy0);
213 dz00 = _mm_sub_ps(iz0,jz0);
214 dx10 = _mm_sub_ps(ix1,jx0);
215 dy10 = _mm_sub_ps(iy1,jy0);
216 dz10 = _mm_sub_ps(iz1,jz0);
217 dx20 = _mm_sub_ps(ix2,jx0);
218 dy20 = _mm_sub_ps(iy2,jy0);
219 dz20 = _mm_sub_ps(iz2,jz0);
221 /* Calculate squared distance and things based on it */
222 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
223 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
224 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
226 rinv00 = gmx_mm_invsqrt_ps(rsq00);
227 rinv10 = gmx_mm_invsqrt_ps(rsq10);
228 rinv20 = gmx_mm_invsqrt_ps(rsq20);
230 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
231 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
232 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
234 /* Load parameters for j particles */
235 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
236 charge+jnrC+0,charge+jnrD+0);
237 vdwjidx0A = 2*vdwtype[jnrA+0];
238 vdwjidx0B = 2*vdwtype[jnrB+0];
239 vdwjidx0C = 2*vdwtype[jnrC+0];
240 vdwjidx0D = 2*vdwtype[jnrD+0];
242 fjx0 = _mm_setzero_ps();
243 fjy0 = _mm_setzero_ps();
244 fjz0 = _mm_setzero_ps();
246 /**************************
247 * CALCULATE INTERACTIONS *
248 **************************/
250 r00 = _mm_mul_ps(rsq00,rinv00);
252 /* Compute parameters for interactions between i and j atoms */
253 qq00 = _mm_mul_ps(iq0,jq0);
254 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
255 vdwparam+vdwioffset0+vdwjidx0B,
256 vdwparam+vdwioffset0+vdwjidx0C,
257 vdwparam+vdwioffset0+vdwjidx0D,
260 /* EWALD ELECTROSTATICS */
262 /* Analytical PME correction */
263 zeta2 = _mm_mul_ps(beta2,rsq00);
264 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
265 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
266 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
267 felec = _mm_mul_ps(qq00,felec);
268 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
269 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
270 velec = _mm_mul_ps(qq00,velec);
272 /* LENNARD-JONES DISPERSION/REPULSION */
274 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
275 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
276 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
277 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
278 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 velecsum = _mm_add_ps(velecsum,velec);
282 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
284 fscal = _mm_add_ps(felec,fvdw);
286 /* Update vectorial force */
287 fix0 = _mm_macc_ps(dx00,fscal,fix0);
288 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
289 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
291 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
292 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
293 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
295 /**************************
296 * CALCULATE INTERACTIONS *
297 **************************/
299 r10 = _mm_mul_ps(rsq10,rinv10);
301 /* Compute parameters for interactions between i and j atoms */
302 qq10 = _mm_mul_ps(iq1,jq0);
304 /* EWALD ELECTROSTATICS */
306 /* Analytical PME correction */
307 zeta2 = _mm_mul_ps(beta2,rsq10);
308 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
309 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
310 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
311 felec = _mm_mul_ps(qq10,felec);
312 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
313 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
314 velec = _mm_mul_ps(qq10,velec);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _mm_add_ps(velecsum,velec);
321 /* Update vectorial force */
322 fix1 = _mm_macc_ps(dx10,fscal,fix1);
323 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
324 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
326 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
327 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
328 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
334 r20 = _mm_mul_ps(rsq20,rinv20);
336 /* Compute parameters for interactions between i and j atoms */
337 qq20 = _mm_mul_ps(iq2,jq0);
339 /* EWALD ELECTROSTATICS */
341 /* Analytical PME correction */
342 zeta2 = _mm_mul_ps(beta2,rsq20);
343 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
344 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
345 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
346 felec = _mm_mul_ps(qq20,felec);
347 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
348 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
349 velec = _mm_mul_ps(qq20,velec);
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velecsum = _mm_add_ps(velecsum,velec);
356 /* Update vectorial force */
357 fix2 = _mm_macc_ps(dx20,fscal,fix2);
358 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
359 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
361 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
362 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
363 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
365 fjptrA = f+j_coord_offsetA;
366 fjptrB = f+j_coord_offsetB;
367 fjptrC = f+j_coord_offsetC;
368 fjptrD = f+j_coord_offsetD;
370 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
372 /* Inner loop uses 99 flops */
378 /* Get j neighbor index, and coordinate index */
379 jnrlistA = jjnr[jidx];
380 jnrlistB = jjnr[jidx+1];
381 jnrlistC = jjnr[jidx+2];
382 jnrlistD = jjnr[jidx+3];
383 /* Sign of each element will be negative for non-real atoms.
384 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
385 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
387 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
388 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
389 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
390 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
391 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
392 j_coord_offsetA = DIM*jnrA;
393 j_coord_offsetB = DIM*jnrB;
394 j_coord_offsetC = DIM*jnrC;
395 j_coord_offsetD = DIM*jnrD;
397 /* load j atom coordinates */
398 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
399 x+j_coord_offsetC,x+j_coord_offsetD,
402 /* Calculate displacement vector */
403 dx00 = _mm_sub_ps(ix0,jx0);
404 dy00 = _mm_sub_ps(iy0,jy0);
405 dz00 = _mm_sub_ps(iz0,jz0);
406 dx10 = _mm_sub_ps(ix1,jx0);
407 dy10 = _mm_sub_ps(iy1,jy0);
408 dz10 = _mm_sub_ps(iz1,jz0);
409 dx20 = _mm_sub_ps(ix2,jx0);
410 dy20 = _mm_sub_ps(iy2,jy0);
411 dz20 = _mm_sub_ps(iz2,jz0);
413 /* Calculate squared distance and things based on it */
414 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
415 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
416 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
418 rinv00 = gmx_mm_invsqrt_ps(rsq00);
419 rinv10 = gmx_mm_invsqrt_ps(rsq10);
420 rinv20 = gmx_mm_invsqrt_ps(rsq20);
422 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
423 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
424 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
426 /* Load parameters for j particles */
427 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
428 charge+jnrC+0,charge+jnrD+0);
429 vdwjidx0A = 2*vdwtype[jnrA+0];
430 vdwjidx0B = 2*vdwtype[jnrB+0];
431 vdwjidx0C = 2*vdwtype[jnrC+0];
432 vdwjidx0D = 2*vdwtype[jnrD+0];
434 fjx0 = _mm_setzero_ps();
435 fjy0 = _mm_setzero_ps();
436 fjz0 = _mm_setzero_ps();
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 r00 = _mm_mul_ps(rsq00,rinv00);
443 r00 = _mm_andnot_ps(dummy_mask,r00);
445 /* Compute parameters for interactions between i and j atoms */
446 qq00 = _mm_mul_ps(iq0,jq0);
447 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
448 vdwparam+vdwioffset0+vdwjidx0B,
449 vdwparam+vdwioffset0+vdwjidx0C,
450 vdwparam+vdwioffset0+vdwjidx0D,
453 /* EWALD ELECTROSTATICS */
455 /* Analytical PME correction */
456 zeta2 = _mm_mul_ps(beta2,rsq00);
457 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
458 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
459 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
460 felec = _mm_mul_ps(qq00,felec);
461 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
462 velec = _mm_nmacc_ps(pmecorrV,beta,rinv00);
463 velec = _mm_mul_ps(qq00,velec);
465 /* LENNARD-JONES DISPERSION/REPULSION */
467 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
468 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
469 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
470 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
471 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velec = _mm_andnot_ps(dummy_mask,velec);
475 velecsum = _mm_add_ps(velecsum,velec);
476 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
477 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
479 fscal = _mm_add_ps(felec,fvdw);
481 fscal = _mm_andnot_ps(dummy_mask,fscal);
483 /* Update vectorial force */
484 fix0 = _mm_macc_ps(dx00,fscal,fix0);
485 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
486 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
488 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
489 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
490 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
492 /**************************
493 * CALCULATE INTERACTIONS *
494 **************************/
496 r10 = _mm_mul_ps(rsq10,rinv10);
497 r10 = _mm_andnot_ps(dummy_mask,r10);
499 /* Compute parameters for interactions between i and j atoms */
500 qq10 = _mm_mul_ps(iq1,jq0);
502 /* EWALD ELECTROSTATICS */
504 /* Analytical PME correction */
505 zeta2 = _mm_mul_ps(beta2,rsq10);
506 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
507 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
508 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
509 felec = _mm_mul_ps(qq10,felec);
510 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
511 velec = _mm_nmacc_ps(pmecorrV,beta,rinv10);
512 velec = _mm_mul_ps(qq10,velec);
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velec = _mm_andnot_ps(dummy_mask,velec);
516 velecsum = _mm_add_ps(velecsum,velec);
520 fscal = _mm_andnot_ps(dummy_mask,fscal);
522 /* Update vectorial force */
523 fix1 = _mm_macc_ps(dx10,fscal,fix1);
524 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
525 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
527 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
528 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
529 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 r20 = _mm_mul_ps(rsq20,rinv20);
536 r20 = _mm_andnot_ps(dummy_mask,r20);
538 /* Compute parameters for interactions between i and j atoms */
539 qq20 = _mm_mul_ps(iq2,jq0);
541 /* EWALD ELECTROSTATICS */
543 /* Analytical PME correction */
544 zeta2 = _mm_mul_ps(beta2,rsq20);
545 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
546 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
547 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
548 felec = _mm_mul_ps(qq20,felec);
549 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
550 velec = _mm_nmacc_ps(pmecorrV,beta,rinv20);
551 velec = _mm_mul_ps(qq20,velec);
553 /* Update potential sum for this i atom from the interaction with this j atom. */
554 velec = _mm_andnot_ps(dummy_mask,velec);
555 velecsum = _mm_add_ps(velecsum,velec);
559 fscal = _mm_andnot_ps(dummy_mask,fscal);
561 /* Update vectorial force */
562 fix2 = _mm_macc_ps(dx20,fscal,fix2);
563 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
564 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
566 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
567 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
568 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
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;
575 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
577 /* Inner loop uses 102 flops */
580 /* End of innermost loop */
582 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
583 f+i_coord_offset,fshift+i_shift_offset);
586 /* Update potential energies */
587 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
588 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
590 /* Increment number of inner iterations */
591 inneriter += j_index_end - j_index_start;
593 /* Outer loop uses 20 flops */
596 /* Increment number of outer iterations */
599 /* Update outer/inner flops */
601 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*102);
604 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_avx_128_fma_single
605 * Electrostatics interaction: Ewald
606 * VdW interaction: LennardJones
607 * Geometry: Water3-Particle
608 * Calculate force/pot: Force
611 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_avx_128_fma_single
612 (t_nblist * gmx_restrict nlist,
613 rvec * gmx_restrict xx,
614 rvec * gmx_restrict ff,
615 t_forcerec * gmx_restrict fr,
616 t_mdatoms * gmx_restrict mdatoms,
617 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
618 t_nrnb * gmx_restrict nrnb)
620 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
621 * just 0 for non-waters.
622 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
623 * jnr indices corresponding to data put in the four positions in the SIMD register.
625 int i_shift_offset,i_coord_offset,outeriter,inneriter;
626 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
627 int jnrA,jnrB,jnrC,jnrD;
628 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
629 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
630 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
632 real *shiftvec,*fshift,*x,*f;
633 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
635 __m128 fscal,rcutoff,rcutoff2,jidxall;
637 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
639 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
641 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
642 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
643 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
644 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
645 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
646 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
647 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
650 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
653 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
654 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
656 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
657 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
659 __m128 dummy_mask,cutoff_mask;
660 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
661 __m128 one = _mm_set1_ps(1.0);
662 __m128 two = _mm_set1_ps(2.0);
668 jindex = nlist->jindex;
670 shiftidx = nlist->shift;
672 shiftvec = fr->shift_vec[0];
673 fshift = fr->fshift[0];
674 facel = _mm_set1_ps(fr->epsfac);
675 charge = mdatoms->chargeA;
676 nvdwtype = fr->ntype;
678 vdwtype = mdatoms->typeA;
680 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
681 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
682 beta2 = _mm_mul_ps(beta,beta);
683 beta3 = _mm_mul_ps(beta,beta2);
684 ewtab = fr->ic->tabq_coul_F;
685 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
686 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
688 /* Setup water-specific parameters */
689 inr = nlist->iinr[0];
690 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
691 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
692 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
693 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
695 /* Avoid stupid compiler warnings */
696 jnrA = jnrB = jnrC = jnrD = 0;
705 for(iidx=0;iidx<4*DIM;iidx++)
710 /* Start outer loop over neighborlists */
711 for(iidx=0; iidx<nri; iidx++)
713 /* Load shift vector for this list */
714 i_shift_offset = DIM*shiftidx[iidx];
716 /* Load limits for loop over neighbors */
717 j_index_start = jindex[iidx];
718 j_index_end = jindex[iidx+1];
720 /* Get outer coordinate index */
722 i_coord_offset = DIM*inr;
724 /* Load i particle coords and add shift vector */
725 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
726 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
728 fix0 = _mm_setzero_ps();
729 fiy0 = _mm_setzero_ps();
730 fiz0 = _mm_setzero_ps();
731 fix1 = _mm_setzero_ps();
732 fiy1 = _mm_setzero_ps();
733 fiz1 = _mm_setzero_ps();
734 fix2 = _mm_setzero_ps();
735 fiy2 = _mm_setzero_ps();
736 fiz2 = _mm_setzero_ps();
738 /* Start inner kernel loop */
739 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
742 /* Get j neighbor index, and coordinate index */
747 j_coord_offsetA = DIM*jnrA;
748 j_coord_offsetB = DIM*jnrB;
749 j_coord_offsetC = DIM*jnrC;
750 j_coord_offsetD = DIM*jnrD;
752 /* load j atom coordinates */
753 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
754 x+j_coord_offsetC,x+j_coord_offsetD,
757 /* Calculate displacement vector */
758 dx00 = _mm_sub_ps(ix0,jx0);
759 dy00 = _mm_sub_ps(iy0,jy0);
760 dz00 = _mm_sub_ps(iz0,jz0);
761 dx10 = _mm_sub_ps(ix1,jx0);
762 dy10 = _mm_sub_ps(iy1,jy0);
763 dz10 = _mm_sub_ps(iz1,jz0);
764 dx20 = _mm_sub_ps(ix2,jx0);
765 dy20 = _mm_sub_ps(iy2,jy0);
766 dz20 = _mm_sub_ps(iz2,jz0);
768 /* Calculate squared distance and things based on it */
769 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
770 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
771 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
773 rinv00 = gmx_mm_invsqrt_ps(rsq00);
774 rinv10 = gmx_mm_invsqrt_ps(rsq10);
775 rinv20 = gmx_mm_invsqrt_ps(rsq20);
777 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
778 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
779 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
781 /* Load parameters for j particles */
782 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
783 charge+jnrC+0,charge+jnrD+0);
784 vdwjidx0A = 2*vdwtype[jnrA+0];
785 vdwjidx0B = 2*vdwtype[jnrB+0];
786 vdwjidx0C = 2*vdwtype[jnrC+0];
787 vdwjidx0D = 2*vdwtype[jnrD+0];
789 fjx0 = _mm_setzero_ps();
790 fjy0 = _mm_setzero_ps();
791 fjz0 = _mm_setzero_ps();
793 /**************************
794 * CALCULATE INTERACTIONS *
795 **************************/
797 r00 = _mm_mul_ps(rsq00,rinv00);
799 /* Compute parameters for interactions between i and j atoms */
800 qq00 = _mm_mul_ps(iq0,jq0);
801 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
802 vdwparam+vdwioffset0+vdwjidx0B,
803 vdwparam+vdwioffset0+vdwjidx0C,
804 vdwparam+vdwioffset0+vdwjidx0D,
807 /* EWALD ELECTROSTATICS */
809 /* Analytical PME correction */
810 zeta2 = _mm_mul_ps(beta2,rsq00);
811 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
812 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
813 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
814 felec = _mm_mul_ps(qq00,felec);
816 /* LENNARD-JONES DISPERSION/REPULSION */
818 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
819 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
821 fscal = _mm_add_ps(felec,fvdw);
823 /* Update vectorial force */
824 fix0 = _mm_macc_ps(dx00,fscal,fix0);
825 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
826 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
828 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
829 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
830 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
832 /**************************
833 * CALCULATE INTERACTIONS *
834 **************************/
836 r10 = _mm_mul_ps(rsq10,rinv10);
838 /* Compute parameters for interactions between i and j atoms */
839 qq10 = _mm_mul_ps(iq1,jq0);
841 /* EWALD ELECTROSTATICS */
843 /* Analytical PME correction */
844 zeta2 = _mm_mul_ps(beta2,rsq10);
845 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
846 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
847 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
848 felec = _mm_mul_ps(qq10,felec);
852 /* Update vectorial force */
853 fix1 = _mm_macc_ps(dx10,fscal,fix1);
854 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
855 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
857 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
858 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
859 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
861 /**************************
862 * CALCULATE INTERACTIONS *
863 **************************/
865 r20 = _mm_mul_ps(rsq20,rinv20);
867 /* Compute parameters for interactions between i and j atoms */
868 qq20 = _mm_mul_ps(iq2,jq0);
870 /* EWALD ELECTROSTATICS */
872 /* Analytical PME correction */
873 zeta2 = _mm_mul_ps(beta2,rsq20);
874 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
875 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
876 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
877 felec = _mm_mul_ps(qq20,felec);
881 /* Update vectorial force */
882 fix2 = _mm_macc_ps(dx20,fscal,fix2);
883 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
884 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
886 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
887 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
888 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
890 fjptrA = f+j_coord_offsetA;
891 fjptrB = f+j_coord_offsetB;
892 fjptrC = f+j_coord_offsetC;
893 fjptrD = f+j_coord_offsetD;
895 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
897 /* Inner loop uses 91 flops */
903 /* Get j neighbor index, and coordinate index */
904 jnrlistA = jjnr[jidx];
905 jnrlistB = jjnr[jidx+1];
906 jnrlistC = jjnr[jidx+2];
907 jnrlistD = jjnr[jidx+3];
908 /* Sign of each element will be negative for non-real atoms.
909 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
910 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
912 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
913 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
914 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
915 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
916 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
917 j_coord_offsetA = DIM*jnrA;
918 j_coord_offsetB = DIM*jnrB;
919 j_coord_offsetC = DIM*jnrC;
920 j_coord_offsetD = DIM*jnrD;
922 /* load j atom coordinates */
923 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
924 x+j_coord_offsetC,x+j_coord_offsetD,
927 /* Calculate displacement vector */
928 dx00 = _mm_sub_ps(ix0,jx0);
929 dy00 = _mm_sub_ps(iy0,jy0);
930 dz00 = _mm_sub_ps(iz0,jz0);
931 dx10 = _mm_sub_ps(ix1,jx0);
932 dy10 = _mm_sub_ps(iy1,jy0);
933 dz10 = _mm_sub_ps(iz1,jz0);
934 dx20 = _mm_sub_ps(ix2,jx0);
935 dy20 = _mm_sub_ps(iy2,jy0);
936 dz20 = _mm_sub_ps(iz2,jz0);
938 /* Calculate squared distance and things based on it */
939 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
940 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
941 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
943 rinv00 = gmx_mm_invsqrt_ps(rsq00);
944 rinv10 = gmx_mm_invsqrt_ps(rsq10);
945 rinv20 = gmx_mm_invsqrt_ps(rsq20);
947 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
948 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
949 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
951 /* Load parameters for j particles */
952 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
953 charge+jnrC+0,charge+jnrD+0);
954 vdwjidx0A = 2*vdwtype[jnrA+0];
955 vdwjidx0B = 2*vdwtype[jnrB+0];
956 vdwjidx0C = 2*vdwtype[jnrC+0];
957 vdwjidx0D = 2*vdwtype[jnrD+0];
959 fjx0 = _mm_setzero_ps();
960 fjy0 = _mm_setzero_ps();
961 fjz0 = _mm_setzero_ps();
963 /**************************
964 * CALCULATE INTERACTIONS *
965 **************************/
967 r00 = _mm_mul_ps(rsq00,rinv00);
968 r00 = _mm_andnot_ps(dummy_mask,r00);
970 /* Compute parameters for interactions between i and j atoms */
971 qq00 = _mm_mul_ps(iq0,jq0);
972 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
973 vdwparam+vdwioffset0+vdwjidx0B,
974 vdwparam+vdwioffset0+vdwjidx0C,
975 vdwparam+vdwioffset0+vdwjidx0D,
978 /* EWALD ELECTROSTATICS */
980 /* Analytical PME correction */
981 zeta2 = _mm_mul_ps(beta2,rsq00);
982 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
983 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
984 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
985 felec = _mm_mul_ps(qq00,felec);
987 /* LENNARD-JONES DISPERSION/REPULSION */
989 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
990 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
992 fscal = _mm_add_ps(felec,fvdw);
994 fscal = _mm_andnot_ps(dummy_mask,fscal);
996 /* Update vectorial force */
997 fix0 = _mm_macc_ps(dx00,fscal,fix0);
998 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
999 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1001 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1002 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1003 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1005 /**************************
1006 * CALCULATE INTERACTIONS *
1007 **************************/
1009 r10 = _mm_mul_ps(rsq10,rinv10);
1010 r10 = _mm_andnot_ps(dummy_mask,r10);
1012 /* Compute parameters for interactions between i and j atoms */
1013 qq10 = _mm_mul_ps(iq1,jq0);
1015 /* EWALD ELECTROSTATICS */
1017 /* Analytical PME correction */
1018 zeta2 = _mm_mul_ps(beta2,rsq10);
1019 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1020 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1021 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1022 felec = _mm_mul_ps(qq10,felec);
1026 fscal = _mm_andnot_ps(dummy_mask,fscal);
1028 /* Update vectorial force */
1029 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1030 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1031 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1033 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1034 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1035 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 r20 = _mm_mul_ps(rsq20,rinv20);
1042 r20 = _mm_andnot_ps(dummy_mask,r20);
1044 /* Compute parameters for interactions between i and j atoms */
1045 qq20 = _mm_mul_ps(iq2,jq0);
1047 /* EWALD ELECTROSTATICS */
1049 /* Analytical PME correction */
1050 zeta2 = _mm_mul_ps(beta2,rsq20);
1051 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1052 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1053 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1054 felec = _mm_mul_ps(qq20,felec);
1058 fscal = _mm_andnot_ps(dummy_mask,fscal);
1060 /* Update vectorial force */
1061 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1062 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1063 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1065 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1066 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1067 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1069 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1070 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1071 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1072 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1074 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1076 /* Inner loop uses 94 flops */
1079 /* End of innermost loop */
1081 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1082 f+i_coord_offset,fshift+i_shift_offset);
1084 /* Increment number of inner iterations */
1085 inneriter += j_index_end - j_index_start;
1087 /* Outer loop uses 18 flops */
1090 /* Increment number of outer iterations */
1093 /* Update outer/inner flops */
1095 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*94);