2 * Note: this file was generated by the Gromacs avx_256_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_avx_256_single.h"
34 #include "kernelutil_x86_avx_256_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_256_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_avx_256_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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
62 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
63 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
64 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
65 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
66 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
68 real *shiftvec,*fshift,*x,*f;
69 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
71 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
72 real * vdwioffsetptr0;
73 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
74 real * vdwioffsetptr1;
75 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
76 real * vdwioffsetptr2;
77 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
78 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
79 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
81 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
83 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
86 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
89 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
90 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
91 __m256 dummy_mask,cutoff_mask;
92 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
93 __m256 one = _mm256_set1_ps(1.0);
94 __m256 two = _mm256_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 = _mm256_set1_ps(fr->epsfac);
107 charge = mdatoms->chargeA;
108 krf = _mm256_set1_ps(fr->ic->k_rf);
109 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
110 crf = _mm256_set1_ps(fr->ic->c_rf);
111 nvdwtype = fr->ntype;
113 vdwtype = mdatoms->typeA;
115 /* Setup water-specific parameters */
116 inr = nlist->iinr[0];
117 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
118 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
119 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
120 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
136 for(iidx=0;iidx<4*DIM;iidx++)
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
159 fix0 = _mm256_setzero_ps();
160 fiy0 = _mm256_setzero_ps();
161 fiz0 = _mm256_setzero_ps();
162 fix1 = _mm256_setzero_ps();
163 fiy1 = _mm256_setzero_ps();
164 fiz1 = _mm256_setzero_ps();
165 fix2 = _mm256_setzero_ps();
166 fiy2 = _mm256_setzero_ps();
167 fiz2 = _mm256_setzero_ps();
169 /* Reset potential sums */
170 velecsum = _mm256_setzero_ps();
171 vvdwsum = _mm256_setzero_ps();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
177 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
188 j_coord_offsetC = DIM*jnrC;
189 j_coord_offsetD = DIM*jnrD;
190 j_coord_offsetE = DIM*jnrE;
191 j_coord_offsetF = DIM*jnrF;
192 j_coord_offsetG = DIM*jnrG;
193 j_coord_offsetH = DIM*jnrH;
195 /* load j atom coordinates */
196 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
197 x+j_coord_offsetC,x+j_coord_offsetD,
198 x+j_coord_offsetE,x+j_coord_offsetF,
199 x+j_coord_offsetG,x+j_coord_offsetH,
202 /* Calculate displacement vector */
203 dx00 = _mm256_sub_ps(ix0,jx0);
204 dy00 = _mm256_sub_ps(iy0,jy0);
205 dz00 = _mm256_sub_ps(iz0,jz0);
206 dx10 = _mm256_sub_ps(ix1,jx0);
207 dy10 = _mm256_sub_ps(iy1,jy0);
208 dz10 = _mm256_sub_ps(iz1,jz0);
209 dx20 = _mm256_sub_ps(ix2,jx0);
210 dy20 = _mm256_sub_ps(iy2,jy0);
211 dz20 = _mm256_sub_ps(iz2,jz0);
213 /* Calculate squared distance and things based on it */
214 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
215 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
216 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
218 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
219 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
220 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
222 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
223 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
224 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
226 /* Load parameters for j particles */
227 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
228 charge+jnrC+0,charge+jnrD+0,
229 charge+jnrE+0,charge+jnrF+0,
230 charge+jnrG+0,charge+jnrH+0);
231 vdwjidx0A = 2*vdwtype[jnrA+0];
232 vdwjidx0B = 2*vdwtype[jnrB+0];
233 vdwjidx0C = 2*vdwtype[jnrC+0];
234 vdwjidx0D = 2*vdwtype[jnrD+0];
235 vdwjidx0E = 2*vdwtype[jnrE+0];
236 vdwjidx0F = 2*vdwtype[jnrF+0];
237 vdwjidx0G = 2*vdwtype[jnrG+0];
238 vdwjidx0H = 2*vdwtype[jnrH+0];
240 fjx0 = _mm256_setzero_ps();
241 fjy0 = _mm256_setzero_ps();
242 fjz0 = _mm256_setzero_ps();
244 /**************************
245 * CALCULATE INTERACTIONS *
246 **************************/
248 /* Compute parameters for interactions between i and j atoms */
249 qq00 = _mm256_mul_ps(iq0,jq0);
250 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
251 vdwioffsetptr0+vdwjidx0B,
252 vdwioffsetptr0+vdwjidx0C,
253 vdwioffsetptr0+vdwjidx0D,
254 vdwioffsetptr0+vdwjidx0E,
255 vdwioffsetptr0+vdwjidx0F,
256 vdwioffsetptr0+vdwjidx0G,
257 vdwioffsetptr0+vdwjidx0H,
260 /* REACTION-FIELD ELECTROSTATICS */
261 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
262 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
264 /* LENNARD-JONES DISPERSION/REPULSION */
266 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
267 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
268 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
269 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
270 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
272 /* Update potential sum for this i atom from the interaction with this j atom. */
273 velecsum = _mm256_add_ps(velecsum,velec);
274 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
276 fscal = _mm256_add_ps(felec,fvdw);
278 /* Calculate temporary vectorial force */
279 tx = _mm256_mul_ps(fscal,dx00);
280 ty = _mm256_mul_ps(fscal,dy00);
281 tz = _mm256_mul_ps(fscal,dz00);
283 /* Update vectorial force */
284 fix0 = _mm256_add_ps(fix0,tx);
285 fiy0 = _mm256_add_ps(fiy0,ty);
286 fiz0 = _mm256_add_ps(fiz0,tz);
288 fjx0 = _mm256_add_ps(fjx0,tx);
289 fjy0 = _mm256_add_ps(fjy0,ty);
290 fjz0 = _mm256_add_ps(fjz0,tz);
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 /* Compute parameters for interactions between i and j atoms */
297 qq10 = _mm256_mul_ps(iq1,jq0);
299 /* REACTION-FIELD ELECTROSTATICS */
300 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
301 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
303 /* Update potential sum for this i atom from the interaction with this j atom. */
304 velecsum = _mm256_add_ps(velecsum,velec);
308 /* Calculate temporary vectorial force */
309 tx = _mm256_mul_ps(fscal,dx10);
310 ty = _mm256_mul_ps(fscal,dy10);
311 tz = _mm256_mul_ps(fscal,dz10);
313 /* Update vectorial force */
314 fix1 = _mm256_add_ps(fix1,tx);
315 fiy1 = _mm256_add_ps(fiy1,ty);
316 fiz1 = _mm256_add_ps(fiz1,tz);
318 fjx0 = _mm256_add_ps(fjx0,tx);
319 fjy0 = _mm256_add_ps(fjy0,ty);
320 fjz0 = _mm256_add_ps(fjz0,tz);
322 /**************************
323 * CALCULATE INTERACTIONS *
324 **************************/
326 /* Compute parameters for interactions between i and j atoms */
327 qq20 = _mm256_mul_ps(iq2,jq0);
329 /* REACTION-FIELD ELECTROSTATICS */
330 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
331 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
333 /* Update potential sum for this i atom from the interaction with this j atom. */
334 velecsum = _mm256_add_ps(velecsum,velec);
338 /* Calculate temporary vectorial force */
339 tx = _mm256_mul_ps(fscal,dx20);
340 ty = _mm256_mul_ps(fscal,dy20);
341 tz = _mm256_mul_ps(fscal,dz20);
343 /* Update vectorial force */
344 fix2 = _mm256_add_ps(fix2,tx);
345 fiy2 = _mm256_add_ps(fiy2,ty);
346 fiz2 = _mm256_add_ps(fiz2,tz);
348 fjx0 = _mm256_add_ps(fjx0,tx);
349 fjy0 = _mm256_add_ps(fjy0,ty);
350 fjz0 = _mm256_add_ps(fjz0,tz);
352 fjptrA = f+j_coord_offsetA;
353 fjptrB = f+j_coord_offsetB;
354 fjptrC = f+j_coord_offsetC;
355 fjptrD = f+j_coord_offsetD;
356 fjptrE = f+j_coord_offsetE;
357 fjptrF = f+j_coord_offsetF;
358 fjptrG = f+j_coord_offsetG;
359 fjptrH = f+j_coord_offsetH;
361 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
363 /* Inner loop uses 111 flops */
369 /* Get j neighbor index, and coordinate index */
370 jnrlistA = jjnr[jidx];
371 jnrlistB = jjnr[jidx+1];
372 jnrlistC = jjnr[jidx+2];
373 jnrlistD = jjnr[jidx+3];
374 jnrlistE = jjnr[jidx+4];
375 jnrlistF = jjnr[jidx+5];
376 jnrlistG = jjnr[jidx+6];
377 jnrlistH = jjnr[jidx+7];
378 /* Sign of each element will be negative for non-real atoms.
379 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
380 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
382 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
383 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
385 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
386 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
387 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
388 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
389 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
390 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
391 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
392 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
393 j_coord_offsetA = DIM*jnrA;
394 j_coord_offsetB = DIM*jnrB;
395 j_coord_offsetC = DIM*jnrC;
396 j_coord_offsetD = DIM*jnrD;
397 j_coord_offsetE = DIM*jnrE;
398 j_coord_offsetF = DIM*jnrF;
399 j_coord_offsetG = DIM*jnrG;
400 j_coord_offsetH = DIM*jnrH;
402 /* load j atom coordinates */
403 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
404 x+j_coord_offsetC,x+j_coord_offsetD,
405 x+j_coord_offsetE,x+j_coord_offsetF,
406 x+j_coord_offsetG,x+j_coord_offsetH,
409 /* Calculate displacement vector */
410 dx00 = _mm256_sub_ps(ix0,jx0);
411 dy00 = _mm256_sub_ps(iy0,jy0);
412 dz00 = _mm256_sub_ps(iz0,jz0);
413 dx10 = _mm256_sub_ps(ix1,jx0);
414 dy10 = _mm256_sub_ps(iy1,jy0);
415 dz10 = _mm256_sub_ps(iz1,jz0);
416 dx20 = _mm256_sub_ps(ix2,jx0);
417 dy20 = _mm256_sub_ps(iy2,jy0);
418 dz20 = _mm256_sub_ps(iz2,jz0);
420 /* Calculate squared distance and things based on it */
421 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
422 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
423 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
425 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
426 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
427 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
429 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
430 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
431 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
433 /* Load parameters for j particles */
434 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
435 charge+jnrC+0,charge+jnrD+0,
436 charge+jnrE+0,charge+jnrF+0,
437 charge+jnrG+0,charge+jnrH+0);
438 vdwjidx0A = 2*vdwtype[jnrA+0];
439 vdwjidx0B = 2*vdwtype[jnrB+0];
440 vdwjidx0C = 2*vdwtype[jnrC+0];
441 vdwjidx0D = 2*vdwtype[jnrD+0];
442 vdwjidx0E = 2*vdwtype[jnrE+0];
443 vdwjidx0F = 2*vdwtype[jnrF+0];
444 vdwjidx0G = 2*vdwtype[jnrG+0];
445 vdwjidx0H = 2*vdwtype[jnrH+0];
447 fjx0 = _mm256_setzero_ps();
448 fjy0 = _mm256_setzero_ps();
449 fjz0 = _mm256_setzero_ps();
451 /**************************
452 * CALCULATE INTERACTIONS *
453 **************************/
455 /* Compute parameters for interactions between i and j atoms */
456 qq00 = _mm256_mul_ps(iq0,jq0);
457 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
458 vdwioffsetptr0+vdwjidx0B,
459 vdwioffsetptr0+vdwjidx0C,
460 vdwioffsetptr0+vdwjidx0D,
461 vdwioffsetptr0+vdwjidx0E,
462 vdwioffsetptr0+vdwjidx0F,
463 vdwioffsetptr0+vdwjidx0G,
464 vdwioffsetptr0+vdwjidx0H,
467 /* REACTION-FIELD ELECTROSTATICS */
468 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
469 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
471 /* LENNARD-JONES DISPERSION/REPULSION */
473 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
474 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
475 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
476 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
477 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
479 /* Update potential sum for this i atom from the interaction with this j atom. */
480 velec = _mm256_andnot_ps(dummy_mask,velec);
481 velecsum = _mm256_add_ps(velecsum,velec);
482 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
483 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
485 fscal = _mm256_add_ps(felec,fvdw);
487 fscal = _mm256_andnot_ps(dummy_mask,fscal);
489 /* Calculate temporary vectorial force */
490 tx = _mm256_mul_ps(fscal,dx00);
491 ty = _mm256_mul_ps(fscal,dy00);
492 tz = _mm256_mul_ps(fscal,dz00);
494 /* Update vectorial force */
495 fix0 = _mm256_add_ps(fix0,tx);
496 fiy0 = _mm256_add_ps(fiy0,ty);
497 fiz0 = _mm256_add_ps(fiz0,tz);
499 fjx0 = _mm256_add_ps(fjx0,tx);
500 fjy0 = _mm256_add_ps(fjy0,ty);
501 fjz0 = _mm256_add_ps(fjz0,tz);
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 /* Compute parameters for interactions between i and j atoms */
508 qq10 = _mm256_mul_ps(iq1,jq0);
510 /* REACTION-FIELD ELECTROSTATICS */
511 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
512 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velec = _mm256_andnot_ps(dummy_mask,velec);
516 velecsum = _mm256_add_ps(velecsum,velec);
520 fscal = _mm256_andnot_ps(dummy_mask,fscal);
522 /* Calculate temporary vectorial force */
523 tx = _mm256_mul_ps(fscal,dx10);
524 ty = _mm256_mul_ps(fscal,dy10);
525 tz = _mm256_mul_ps(fscal,dz10);
527 /* Update vectorial force */
528 fix1 = _mm256_add_ps(fix1,tx);
529 fiy1 = _mm256_add_ps(fiy1,ty);
530 fiz1 = _mm256_add_ps(fiz1,tz);
532 fjx0 = _mm256_add_ps(fjx0,tx);
533 fjy0 = _mm256_add_ps(fjy0,ty);
534 fjz0 = _mm256_add_ps(fjz0,tz);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 /* Compute parameters for interactions between i and j atoms */
541 qq20 = _mm256_mul_ps(iq2,jq0);
543 /* REACTION-FIELD ELECTROSTATICS */
544 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
545 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
547 /* Update potential sum for this i atom from the interaction with this j atom. */
548 velec = _mm256_andnot_ps(dummy_mask,velec);
549 velecsum = _mm256_add_ps(velecsum,velec);
553 fscal = _mm256_andnot_ps(dummy_mask,fscal);
555 /* Calculate temporary vectorial force */
556 tx = _mm256_mul_ps(fscal,dx20);
557 ty = _mm256_mul_ps(fscal,dy20);
558 tz = _mm256_mul_ps(fscal,dz20);
560 /* Update vectorial force */
561 fix2 = _mm256_add_ps(fix2,tx);
562 fiy2 = _mm256_add_ps(fiy2,ty);
563 fiz2 = _mm256_add_ps(fiz2,tz);
565 fjx0 = _mm256_add_ps(fjx0,tx);
566 fjy0 = _mm256_add_ps(fjy0,ty);
567 fjz0 = _mm256_add_ps(fjz0,tz);
569 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
570 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
571 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
572 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
573 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
574 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
575 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
576 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
578 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
580 /* Inner loop uses 111 flops */
583 /* End of innermost loop */
585 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
586 f+i_coord_offset,fshift+i_shift_offset);
589 /* Update potential energies */
590 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
591 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
593 /* Increment number of inner iterations */
594 inneriter += j_index_end - j_index_start;
596 /* Outer loop uses 20 flops */
599 /* Increment number of outer iterations */
602 /* Update outer/inner flops */
604 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*111);
607 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_256_single
608 * Electrostatics interaction: ReactionField
609 * VdW interaction: LennardJones
610 * Geometry: Water3-Particle
611 * Calculate force/pot: Force
614 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_avx_256_single
615 (t_nblist * gmx_restrict nlist,
616 rvec * gmx_restrict xx,
617 rvec * gmx_restrict ff,
618 t_forcerec * gmx_restrict fr,
619 t_mdatoms * gmx_restrict mdatoms,
620 nb_kernel_data_t * gmx_restrict kernel_data,
621 t_nrnb * gmx_restrict nrnb)
623 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
624 * just 0 for non-waters.
625 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
626 * jnr indices corresponding to data put in the four positions in the SIMD register.
628 int i_shift_offset,i_coord_offset,outeriter,inneriter;
629 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
630 int jnrA,jnrB,jnrC,jnrD;
631 int jnrE,jnrF,jnrG,jnrH;
632 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
633 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
634 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
635 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
636 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
638 real *shiftvec,*fshift,*x,*f;
639 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
641 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
642 real * vdwioffsetptr0;
643 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
644 real * vdwioffsetptr1;
645 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
646 real * vdwioffsetptr2;
647 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
648 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
649 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
650 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
651 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
652 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
653 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
656 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
659 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
660 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
661 __m256 dummy_mask,cutoff_mask;
662 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
663 __m256 one = _mm256_set1_ps(1.0);
664 __m256 two = _mm256_set1_ps(2.0);
670 jindex = nlist->jindex;
672 shiftidx = nlist->shift;
674 shiftvec = fr->shift_vec[0];
675 fshift = fr->fshift[0];
676 facel = _mm256_set1_ps(fr->epsfac);
677 charge = mdatoms->chargeA;
678 krf = _mm256_set1_ps(fr->ic->k_rf);
679 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
680 crf = _mm256_set1_ps(fr->ic->c_rf);
681 nvdwtype = fr->ntype;
683 vdwtype = mdatoms->typeA;
685 /* Setup water-specific parameters */
686 inr = nlist->iinr[0];
687 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
688 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
689 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
690 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
692 /* Avoid stupid compiler warnings */
693 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
706 for(iidx=0;iidx<4*DIM;iidx++)
711 /* Start outer loop over neighborlists */
712 for(iidx=0; iidx<nri; iidx++)
714 /* Load shift vector for this list */
715 i_shift_offset = DIM*shiftidx[iidx];
717 /* Load limits for loop over neighbors */
718 j_index_start = jindex[iidx];
719 j_index_end = jindex[iidx+1];
721 /* Get outer coordinate index */
723 i_coord_offset = DIM*inr;
725 /* Load i particle coords and add shift vector */
726 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
727 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
729 fix0 = _mm256_setzero_ps();
730 fiy0 = _mm256_setzero_ps();
731 fiz0 = _mm256_setzero_ps();
732 fix1 = _mm256_setzero_ps();
733 fiy1 = _mm256_setzero_ps();
734 fiz1 = _mm256_setzero_ps();
735 fix2 = _mm256_setzero_ps();
736 fiy2 = _mm256_setzero_ps();
737 fiz2 = _mm256_setzero_ps();
739 /* Start inner kernel loop */
740 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
743 /* Get j neighbor index, and coordinate index */
752 j_coord_offsetA = DIM*jnrA;
753 j_coord_offsetB = DIM*jnrB;
754 j_coord_offsetC = DIM*jnrC;
755 j_coord_offsetD = DIM*jnrD;
756 j_coord_offsetE = DIM*jnrE;
757 j_coord_offsetF = DIM*jnrF;
758 j_coord_offsetG = DIM*jnrG;
759 j_coord_offsetH = DIM*jnrH;
761 /* load j atom coordinates */
762 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
763 x+j_coord_offsetC,x+j_coord_offsetD,
764 x+j_coord_offsetE,x+j_coord_offsetF,
765 x+j_coord_offsetG,x+j_coord_offsetH,
768 /* Calculate displacement vector */
769 dx00 = _mm256_sub_ps(ix0,jx0);
770 dy00 = _mm256_sub_ps(iy0,jy0);
771 dz00 = _mm256_sub_ps(iz0,jz0);
772 dx10 = _mm256_sub_ps(ix1,jx0);
773 dy10 = _mm256_sub_ps(iy1,jy0);
774 dz10 = _mm256_sub_ps(iz1,jz0);
775 dx20 = _mm256_sub_ps(ix2,jx0);
776 dy20 = _mm256_sub_ps(iy2,jy0);
777 dz20 = _mm256_sub_ps(iz2,jz0);
779 /* Calculate squared distance and things based on it */
780 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
781 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
782 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
784 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
785 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
786 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
788 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
789 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
790 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
792 /* Load parameters for j particles */
793 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
794 charge+jnrC+0,charge+jnrD+0,
795 charge+jnrE+0,charge+jnrF+0,
796 charge+jnrG+0,charge+jnrH+0);
797 vdwjidx0A = 2*vdwtype[jnrA+0];
798 vdwjidx0B = 2*vdwtype[jnrB+0];
799 vdwjidx0C = 2*vdwtype[jnrC+0];
800 vdwjidx0D = 2*vdwtype[jnrD+0];
801 vdwjidx0E = 2*vdwtype[jnrE+0];
802 vdwjidx0F = 2*vdwtype[jnrF+0];
803 vdwjidx0G = 2*vdwtype[jnrG+0];
804 vdwjidx0H = 2*vdwtype[jnrH+0];
806 fjx0 = _mm256_setzero_ps();
807 fjy0 = _mm256_setzero_ps();
808 fjz0 = _mm256_setzero_ps();
810 /**************************
811 * CALCULATE INTERACTIONS *
812 **************************/
814 /* Compute parameters for interactions between i and j atoms */
815 qq00 = _mm256_mul_ps(iq0,jq0);
816 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
817 vdwioffsetptr0+vdwjidx0B,
818 vdwioffsetptr0+vdwjidx0C,
819 vdwioffsetptr0+vdwjidx0D,
820 vdwioffsetptr0+vdwjidx0E,
821 vdwioffsetptr0+vdwjidx0F,
822 vdwioffsetptr0+vdwjidx0G,
823 vdwioffsetptr0+vdwjidx0H,
826 /* REACTION-FIELD ELECTROSTATICS */
827 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
829 /* LENNARD-JONES DISPERSION/REPULSION */
831 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
832 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
834 fscal = _mm256_add_ps(felec,fvdw);
836 /* Calculate temporary vectorial force */
837 tx = _mm256_mul_ps(fscal,dx00);
838 ty = _mm256_mul_ps(fscal,dy00);
839 tz = _mm256_mul_ps(fscal,dz00);
841 /* Update vectorial force */
842 fix0 = _mm256_add_ps(fix0,tx);
843 fiy0 = _mm256_add_ps(fiy0,ty);
844 fiz0 = _mm256_add_ps(fiz0,tz);
846 fjx0 = _mm256_add_ps(fjx0,tx);
847 fjy0 = _mm256_add_ps(fjy0,ty);
848 fjz0 = _mm256_add_ps(fjz0,tz);
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 /* Compute parameters for interactions between i and j atoms */
855 qq10 = _mm256_mul_ps(iq1,jq0);
857 /* REACTION-FIELD ELECTROSTATICS */
858 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
862 /* Calculate temporary vectorial force */
863 tx = _mm256_mul_ps(fscal,dx10);
864 ty = _mm256_mul_ps(fscal,dy10);
865 tz = _mm256_mul_ps(fscal,dz10);
867 /* Update vectorial force */
868 fix1 = _mm256_add_ps(fix1,tx);
869 fiy1 = _mm256_add_ps(fiy1,ty);
870 fiz1 = _mm256_add_ps(fiz1,tz);
872 fjx0 = _mm256_add_ps(fjx0,tx);
873 fjy0 = _mm256_add_ps(fjy0,ty);
874 fjz0 = _mm256_add_ps(fjz0,tz);
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
880 /* Compute parameters for interactions between i and j atoms */
881 qq20 = _mm256_mul_ps(iq2,jq0);
883 /* REACTION-FIELD ELECTROSTATICS */
884 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
888 /* Calculate temporary vectorial force */
889 tx = _mm256_mul_ps(fscal,dx20);
890 ty = _mm256_mul_ps(fscal,dy20);
891 tz = _mm256_mul_ps(fscal,dz20);
893 /* Update vectorial force */
894 fix2 = _mm256_add_ps(fix2,tx);
895 fiy2 = _mm256_add_ps(fiy2,ty);
896 fiz2 = _mm256_add_ps(fiz2,tz);
898 fjx0 = _mm256_add_ps(fjx0,tx);
899 fjy0 = _mm256_add_ps(fjy0,ty);
900 fjz0 = _mm256_add_ps(fjz0,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 fjptrE = f+j_coord_offsetE;
907 fjptrF = f+j_coord_offsetF;
908 fjptrG = f+j_coord_offsetG;
909 fjptrH = f+j_coord_offsetH;
911 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
913 /* Inner loop uses 91 flops */
919 /* Get j neighbor index, and coordinate index */
920 jnrlistA = jjnr[jidx];
921 jnrlistB = jjnr[jidx+1];
922 jnrlistC = jjnr[jidx+2];
923 jnrlistD = jjnr[jidx+3];
924 jnrlistE = jjnr[jidx+4];
925 jnrlistF = jjnr[jidx+5];
926 jnrlistG = jjnr[jidx+6];
927 jnrlistH = jjnr[jidx+7];
928 /* Sign of each element will be negative for non-real atoms.
929 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
930 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
932 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
933 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
935 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
936 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
937 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
938 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
939 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
940 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
941 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
942 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
943 j_coord_offsetA = DIM*jnrA;
944 j_coord_offsetB = DIM*jnrB;
945 j_coord_offsetC = DIM*jnrC;
946 j_coord_offsetD = DIM*jnrD;
947 j_coord_offsetE = DIM*jnrE;
948 j_coord_offsetF = DIM*jnrF;
949 j_coord_offsetG = DIM*jnrG;
950 j_coord_offsetH = DIM*jnrH;
952 /* load j atom coordinates */
953 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
954 x+j_coord_offsetC,x+j_coord_offsetD,
955 x+j_coord_offsetE,x+j_coord_offsetF,
956 x+j_coord_offsetG,x+j_coord_offsetH,
959 /* Calculate displacement vector */
960 dx00 = _mm256_sub_ps(ix0,jx0);
961 dy00 = _mm256_sub_ps(iy0,jy0);
962 dz00 = _mm256_sub_ps(iz0,jz0);
963 dx10 = _mm256_sub_ps(ix1,jx0);
964 dy10 = _mm256_sub_ps(iy1,jy0);
965 dz10 = _mm256_sub_ps(iz1,jz0);
966 dx20 = _mm256_sub_ps(ix2,jx0);
967 dy20 = _mm256_sub_ps(iy2,jy0);
968 dz20 = _mm256_sub_ps(iz2,jz0);
970 /* Calculate squared distance and things based on it */
971 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
972 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
973 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
975 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
976 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
977 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
979 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
980 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
981 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
983 /* Load parameters for j particles */
984 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
985 charge+jnrC+0,charge+jnrD+0,
986 charge+jnrE+0,charge+jnrF+0,
987 charge+jnrG+0,charge+jnrH+0);
988 vdwjidx0A = 2*vdwtype[jnrA+0];
989 vdwjidx0B = 2*vdwtype[jnrB+0];
990 vdwjidx0C = 2*vdwtype[jnrC+0];
991 vdwjidx0D = 2*vdwtype[jnrD+0];
992 vdwjidx0E = 2*vdwtype[jnrE+0];
993 vdwjidx0F = 2*vdwtype[jnrF+0];
994 vdwjidx0G = 2*vdwtype[jnrG+0];
995 vdwjidx0H = 2*vdwtype[jnrH+0];
997 fjx0 = _mm256_setzero_ps();
998 fjy0 = _mm256_setzero_ps();
999 fjz0 = _mm256_setzero_ps();
1001 /**************************
1002 * CALCULATE INTERACTIONS *
1003 **************************/
1005 /* Compute parameters for interactions between i and j atoms */
1006 qq00 = _mm256_mul_ps(iq0,jq0);
1007 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1008 vdwioffsetptr0+vdwjidx0B,
1009 vdwioffsetptr0+vdwjidx0C,
1010 vdwioffsetptr0+vdwjidx0D,
1011 vdwioffsetptr0+vdwjidx0E,
1012 vdwioffsetptr0+vdwjidx0F,
1013 vdwioffsetptr0+vdwjidx0G,
1014 vdwioffsetptr0+vdwjidx0H,
1017 /* REACTION-FIELD ELECTROSTATICS */
1018 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1020 /* LENNARD-JONES DISPERSION/REPULSION */
1022 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1023 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1025 fscal = _mm256_add_ps(felec,fvdw);
1027 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1029 /* Calculate temporary vectorial force */
1030 tx = _mm256_mul_ps(fscal,dx00);
1031 ty = _mm256_mul_ps(fscal,dy00);
1032 tz = _mm256_mul_ps(fscal,dz00);
1034 /* Update vectorial force */
1035 fix0 = _mm256_add_ps(fix0,tx);
1036 fiy0 = _mm256_add_ps(fiy0,ty);
1037 fiz0 = _mm256_add_ps(fiz0,tz);
1039 fjx0 = _mm256_add_ps(fjx0,tx);
1040 fjy0 = _mm256_add_ps(fjy0,ty);
1041 fjz0 = _mm256_add_ps(fjz0,tz);
1043 /**************************
1044 * CALCULATE INTERACTIONS *
1045 **************************/
1047 /* Compute parameters for interactions between i and j atoms */
1048 qq10 = _mm256_mul_ps(iq1,jq0);
1050 /* REACTION-FIELD ELECTROSTATICS */
1051 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1055 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1057 /* Calculate temporary vectorial force */
1058 tx = _mm256_mul_ps(fscal,dx10);
1059 ty = _mm256_mul_ps(fscal,dy10);
1060 tz = _mm256_mul_ps(fscal,dz10);
1062 /* Update vectorial force */
1063 fix1 = _mm256_add_ps(fix1,tx);
1064 fiy1 = _mm256_add_ps(fiy1,ty);
1065 fiz1 = _mm256_add_ps(fiz1,tz);
1067 fjx0 = _mm256_add_ps(fjx0,tx);
1068 fjy0 = _mm256_add_ps(fjy0,ty);
1069 fjz0 = _mm256_add_ps(fjz0,tz);
1071 /**************************
1072 * CALCULATE INTERACTIONS *
1073 **************************/
1075 /* Compute parameters for interactions between i and j atoms */
1076 qq20 = _mm256_mul_ps(iq2,jq0);
1078 /* REACTION-FIELD ELECTROSTATICS */
1079 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1083 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1085 /* Calculate temporary vectorial force */
1086 tx = _mm256_mul_ps(fscal,dx20);
1087 ty = _mm256_mul_ps(fscal,dy20);
1088 tz = _mm256_mul_ps(fscal,dz20);
1090 /* Update vectorial force */
1091 fix2 = _mm256_add_ps(fix2,tx);
1092 fiy2 = _mm256_add_ps(fiy2,ty);
1093 fiz2 = _mm256_add_ps(fiz2,tz);
1095 fjx0 = _mm256_add_ps(fjx0,tx);
1096 fjy0 = _mm256_add_ps(fjy0,ty);
1097 fjz0 = _mm256_add_ps(fjz0,tz);
1099 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1100 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1101 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1102 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1103 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1104 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1105 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1106 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1108 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1110 /* Inner loop uses 91 flops */
1113 /* End of innermost loop */
1115 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1116 f+i_coord_offset,fshift+i_shift_offset);
1118 /* Increment number of inner iterations */
1119 inneriter += j_index_end - j_index_start;
1121 /* Outer loop uses 18 flops */
1124 /* Increment number of outer iterations */
1127 /* Update outer/inner flops */
1129 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*91);