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_ElecCoul_VdwLJ_GeomW3P1_VF_avx_256_single
38 * Electrostatics interaction: Coulomb
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCoul_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 nvdwtype = fr->ntype;
110 vdwtype = mdatoms->typeA;
112 /* Setup water-specific parameters */
113 inr = nlist->iinr[0];
114 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
115 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
116 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
117 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
119 /* Avoid stupid compiler warnings */
120 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
133 for(iidx=0;iidx<4*DIM;iidx++)
138 /* Start outer loop over neighborlists */
139 for(iidx=0; iidx<nri; iidx++)
141 /* Load shift vector for this list */
142 i_shift_offset = DIM*shiftidx[iidx];
144 /* Load limits for loop over neighbors */
145 j_index_start = jindex[iidx];
146 j_index_end = jindex[iidx+1];
148 /* Get outer coordinate index */
150 i_coord_offset = DIM*inr;
152 /* Load i particle coords and add shift vector */
153 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
154 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
156 fix0 = _mm256_setzero_ps();
157 fiy0 = _mm256_setzero_ps();
158 fiz0 = _mm256_setzero_ps();
159 fix1 = _mm256_setzero_ps();
160 fiy1 = _mm256_setzero_ps();
161 fiz1 = _mm256_setzero_ps();
162 fix2 = _mm256_setzero_ps();
163 fiy2 = _mm256_setzero_ps();
164 fiz2 = _mm256_setzero_ps();
166 /* Reset potential sums */
167 velecsum = _mm256_setzero_ps();
168 vvdwsum = _mm256_setzero_ps();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
174 /* Get j neighbor index, and coordinate index */
183 j_coord_offsetA = DIM*jnrA;
184 j_coord_offsetB = DIM*jnrB;
185 j_coord_offsetC = DIM*jnrC;
186 j_coord_offsetD = DIM*jnrD;
187 j_coord_offsetE = DIM*jnrE;
188 j_coord_offsetF = DIM*jnrF;
189 j_coord_offsetG = DIM*jnrG;
190 j_coord_offsetH = DIM*jnrH;
192 /* load j atom coordinates */
193 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
194 x+j_coord_offsetC,x+j_coord_offsetD,
195 x+j_coord_offsetE,x+j_coord_offsetF,
196 x+j_coord_offsetG,x+j_coord_offsetH,
199 /* Calculate displacement vector */
200 dx00 = _mm256_sub_ps(ix0,jx0);
201 dy00 = _mm256_sub_ps(iy0,jy0);
202 dz00 = _mm256_sub_ps(iz0,jz0);
203 dx10 = _mm256_sub_ps(ix1,jx0);
204 dy10 = _mm256_sub_ps(iy1,jy0);
205 dz10 = _mm256_sub_ps(iz1,jz0);
206 dx20 = _mm256_sub_ps(ix2,jx0);
207 dy20 = _mm256_sub_ps(iy2,jy0);
208 dz20 = _mm256_sub_ps(iz2,jz0);
210 /* Calculate squared distance and things based on it */
211 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
212 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
213 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
215 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
216 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
217 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
219 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
220 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
221 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
223 /* Load parameters for j particles */
224 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
225 charge+jnrC+0,charge+jnrD+0,
226 charge+jnrE+0,charge+jnrF+0,
227 charge+jnrG+0,charge+jnrH+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
230 vdwjidx0C = 2*vdwtype[jnrC+0];
231 vdwjidx0D = 2*vdwtype[jnrD+0];
232 vdwjidx0E = 2*vdwtype[jnrE+0];
233 vdwjidx0F = 2*vdwtype[jnrF+0];
234 vdwjidx0G = 2*vdwtype[jnrG+0];
235 vdwjidx0H = 2*vdwtype[jnrH+0];
237 fjx0 = _mm256_setzero_ps();
238 fjy0 = _mm256_setzero_ps();
239 fjz0 = _mm256_setzero_ps();
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm256_mul_ps(iq0,jq0);
247 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
248 vdwioffsetptr0+vdwjidx0B,
249 vdwioffsetptr0+vdwjidx0C,
250 vdwioffsetptr0+vdwjidx0D,
251 vdwioffsetptr0+vdwjidx0E,
252 vdwioffsetptr0+vdwjidx0F,
253 vdwioffsetptr0+vdwjidx0G,
254 vdwioffsetptr0+vdwjidx0H,
257 /* COULOMB ELECTROSTATICS */
258 velec = _mm256_mul_ps(qq00,rinv00);
259 felec = _mm256_mul_ps(velec,rinvsq00);
261 /* LENNARD-JONES DISPERSION/REPULSION */
263 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
264 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
265 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
266 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
267 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
269 /* Update potential sum for this i atom from the interaction with this j atom. */
270 velecsum = _mm256_add_ps(velecsum,velec);
271 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
273 fscal = _mm256_add_ps(felec,fvdw);
275 /* Calculate temporary vectorial force */
276 tx = _mm256_mul_ps(fscal,dx00);
277 ty = _mm256_mul_ps(fscal,dy00);
278 tz = _mm256_mul_ps(fscal,dz00);
280 /* Update vectorial force */
281 fix0 = _mm256_add_ps(fix0,tx);
282 fiy0 = _mm256_add_ps(fiy0,ty);
283 fiz0 = _mm256_add_ps(fiz0,tz);
285 fjx0 = _mm256_add_ps(fjx0,tx);
286 fjy0 = _mm256_add_ps(fjy0,ty);
287 fjz0 = _mm256_add_ps(fjz0,tz);
289 /**************************
290 * CALCULATE INTERACTIONS *
291 **************************/
293 /* Compute parameters for interactions between i and j atoms */
294 qq10 = _mm256_mul_ps(iq1,jq0);
296 /* COULOMB ELECTROSTATICS */
297 velec = _mm256_mul_ps(qq10,rinv10);
298 felec = _mm256_mul_ps(velec,rinvsq10);
300 /* Update potential sum for this i atom from the interaction with this j atom. */
301 velecsum = _mm256_add_ps(velecsum,velec);
305 /* Calculate temporary vectorial force */
306 tx = _mm256_mul_ps(fscal,dx10);
307 ty = _mm256_mul_ps(fscal,dy10);
308 tz = _mm256_mul_ps(fscal,dz10);
310 /* Update vectorial force */
311 fix1 = _mm256_add_ps(fix1,tx);
312 fiy1 = _mm256_add_ps(fiy1,ty);
313 fiz1 = _mm256_add_ps(fiz1,tz);
315 fjx0 = _mm256_add_ps(fjx0,tx);
316 fjy0 = _mm256_add_ps(fjy0,ty);
317 fjz0 = _mm256_add_ps(fjz0,tz);
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 /* Compute parameters for interactions between i and j atoms */
324 qq20 = _mm256_mul_ps(iq2,jq0);
326 /* COULOMB ELECTROSTATICS */
327 velec = _mm256_mul_ps(qq20,rinv20);
328 felec = _mm256_mul_ps(velec,rinvsq20);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velecsum = _mm256_add_ps(velecsum,velec);
335 /* Calculate temporary vectorial force */
336 tx = _mm256_mul_ps(fscal,dx20);
337 ty = _mm256_mul_ps(fscal,dy20);
338 tz = _mm256_mul_ps(fscal,dz20);
340 /* Update vectorial force */
341 fix2 = _mm256_add_ps(fix2,tx);
342 fiy2 = _mm256_add_ps(fiy2,ty);
343 fiz2 = _mm256_add_ps(fiz2,tz);
345 fjx0 = _mm256_add_ps(fjx0,tx);
346 fjy0 = _mm256_add_ps(fjy0,ty);
347 fjz0 = _mm256_add_ps(fjz0,tz);
349 fjptrA = f+j_coord_offsetA;
350 fjptrB = f+j_coord_offsetB;
351 fjptrC = f+j_coord_offsetC;
352 fjptrD = f+j_coord_offsetD;
353 fjptrE = f+j_coord_offsetE;
354 fjptrF = f+j_coord_offsetF;
355 fjptrG = f+j_coord_offsetG;
356 fjptrH = f+j_coord_offsetH;
358 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
360 /* Inner loop uses 96 flops */
366 /* Get j neighbor index, and coordinate index */
367 jnrlistA = jjnr[jidx];
368 jnrlistB = jjnr[jidx+1];
369 jnrlistC = jjnr[jidx+2];
370 jnrlistD = jjnr[jidx+3];
371 jnrlistE = jjnr[jidx+4];
372 jnrlistF = jjnr[jidx+5];
373 jnrlistG = jjnr[jidx+6];
374 jnrlistH = jjnr[jidx+7];
375 /* Sign of each element will be negative for non-real atoms.
376 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
377 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
379 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
380 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
382 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
383 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
384 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
385 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
386 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
387 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
388 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
389 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
390 j_coord_offsetA = DIM*jnrA;
391 j_coord_offsetB = DIM*jnrB;
392 j_coord_offsetC = DIM*jnrC;
393 j_coord_offsetD = DIM*jnrD;
394 j_coord_offsetE = DIM*jnrE;
395 j_coord_offsetF = DIM*jnrF;
396 j_coord_offsetG = DIM*jnrG;
397 j_coord_offsetH = DIM*jnrH;
399 /* load j atom coordinates */
400 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
401 x+j_coord_offsetC,x+j_coord_offsetD,
402 x+j_coord_offsetE,x+j_coord_offsetF,
403 x+j_coord_offsetG,x+j_coord_offsetH,
406 /* Calculate displacement vector */
407 dx00 = _mm256_sub_ps(ix0,jx0);
408 dy00 = _mm256_sub_ps(iy0,jy0);
409 dz00 = _mm256_sub_ps(iz0,jz0);
410 dx10 = _mm256_sub_ps(ix1,jx0);
411 dy10 = _mm256_sub_ps(iy1,jy0);
412 dz10 = _mm256_sub_ps(iz1,jz0);
413 dx20 = _mm256_sub_ps(ix2,jx0);
414 dy20 = _mm256_sub_ps(iy2,jy0);
415 dz20 = _mm256_sub_ps(iz2,jz0);
417 /* Calculate squared distance and things based on it */
418 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
419 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
420 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
422 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
423 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
424 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
426 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
427 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
428 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
430 /* Load parameters for j particles */
431 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
432 charge+jnrC+0,charge+jnrD+0,
433 charge+jnrE+0,charge+jnrF+0,
434 charge+jnrG+0,charge+jnrH+0);
435 vdwjidx0A = 2*vdwtype[jnrA+0];
436 vdwjidx0B = 2*vdwtype[jnrB+0];
437 vdwjidx0C = 2*vdwtype[jnrC+0];
438 vdwjidx0D = 2*vdwtype[jnrD+0];
439 vdwjidx0E = 2*vdwtype[jnrE+0];
440 vdwjidx0F = 2*vdwtype[jnrF+0];
441 vdwjidx0G = 2*vdwtype[jnrG+0];
442 vdwjidx0H = 2*vdwtype[jnrH+0];
444 fjx0 = _mm256_setzero_ps();
445 fjy0 = _mm256_setzero_ps();
446 fjz0 = _mm256_setzero_ps();
448 /**************************
449 * CALCULATE INTERACTIONS *
450 **************************/
452 /* Compute parameters for interactions between i and j atoms */
453 qq00 = _mm256_mul_ps(iq0,jq0);
454 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
455 vdwioffsetptr0+vdwjidx0B,
456 vdwioffsetptr0+vdwjidx0C,
457 vdwioffsetptr0+vdwjidx0D,
458 vdwioffsetptr0+vdwjidx0E,
459 vdwioffsetptr0+vdwjidx0F,
460 vdwioffsetptr0+vdwjidx0G,
461 vdwioffsetptr0+vdwjidx0H,
464 /* COULOMB ELECTROSTATICS */
465 velec = _mm256_mul_ps(qq00,rinv00);
466 felec = _mm256_mul_ps(velec,rinvsq00);
468 /* LENNARD-JONES DISPERSION/REPULSION */
470 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
471 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
472 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
473 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
474 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
476 /* Update potential sum for this i atom from the interaction with this j atom. */
477 velec = _mm256_andnot_ps(dummy_mask,velec);
478 velecsum = _mm256_add_ps(velecsum,velec);
479 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
480 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
482 fscal = _mm256_add_ps(felec,fvdw);
484 fscal = _mm256_andnot_ps(dummy_mask,fscal);
486 /* Calculate temporary vectorial force */
487 tx = _mm256_mul_ps(fscal,dx00);
488 ty = _mm256_mul_ps(fscal,dy00);
489 tz = _mm256_mul_ps(fscal,dz00);
491 /* Update vectorial force */
492 fix0 = _mm256_add_ps(fix0,tx);
493 fiy0 = _mm256_add_ps(fiy0,ty);
494 fiz0 = _mm256_add_ps(fiz0,tz);
496 fjx0 = _mm256_add_ps(fjx0,tx);
497 fjy0 = _mm256_add_ps(fjy0,ty);
498 fjz0 = _mm256_add_ps(fjz0,tz);
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 /* Compute parameters for interactions between i and j atoms */
505 qq10 = _mm256_mul_ps(iq1,jq0);
507 /* COULOMB ELECTROSTATICS */
508 velec = _mm256_mul_ps(qq10,rinv10);
509 felec = _mm256_mul_ps(velec,rinvsq10);
511 /* Update potential sum for this i atom from the interaction with this j atom. */
512 velec = _mm256_andnot_ps(dummy_mask,velec);
513 velecsum = _mm256_add_ps(velecsum,velec);
517 fscal = _mm256_andnot_ps(dummy_mask,fscal);
519 /* Calculate temporary vectorial force */
520 tx = _mm256_mul_ps(fscal,dx10);
521 ty = _mm256_mul_ps(fscal,dy10);
522 tz = _mm256_mul_ps(fscal,dz10);
524 /* Update vectorial force */
525 fix1 = _mm256_add_ps(fix1,tx);
526 fiy1 = _mm256_add_ps(fiy1,ty);
527 fiz1 = _mm256_add_ps(fiz1,tz);
529 fjx0 = _mm256_add_ps(fjx0,tx);
530 fjy0 = _mm256_add_ps(fjy0,ty);
531 fjz0 = _mm256_add_ps(fjz0,tz);
533 /**************************
534 * CALCULATE INTERACTIONS *
535 **************************/
537 /* Compute parameters for interactions between i and j atoms */
538 qq20 = _mm256_mul_ps(iq2,jq0);
540 /* COULOMB ELECTROSTATICS */
541 velec = _mm256_mul_ps(qq20,rinv20);
542 felec = _mm256_mul_ps(velec,rinvsq20);
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec = _mm256_andnot_ps(dummy_mask,velec);
546 velecsum = _mm256_add_ps(velecsum,velec);
550 fscal = _mm256_andnot_ps(dummy_mask,fscal);
552 /* Calculate temporary vectorial force */
553 tx = _mm256_mul_ps(fscal,dx20);
554 ty = _mm256_mul_ps(fscal,dy20);
555 tz = _mm256_mul_ps(fscal,dz20);
557 /* Update vectorial force */
558 fix2 = _mm256_add_ps(fix2,tx);
559 fiy2 = _mm256_add_ps(fiy2,ty);
560 fiz2 = _mm256_add_ps(fiz2,tz);
562 fjx0 = _mm256_add_ps(fjx0,tx);
563 fjy0 = _mm256_add_ps(fjy0,ty);
564 fjz0 = _mm256_add_ps(fjz0,tz);
566 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
567 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
568 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
569 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
570 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
571 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
572 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
573 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
575 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
577 /* Inner loop uses 96 flops */
580 /* End of innermost loop */
582 gmx_mm256_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_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
588 gmx_mm256_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*96);
604 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_256_single
605 * Electrostatics interaction: Coulomb
606 * VdW interaction: LennardJones
607 * Geometry: Water3-Particle
608 * Calculate force/pot: Force
611 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_avx_256_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_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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
629 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
630 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
631 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
632 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
633 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
635 real *shiftvec,*fshift,*x,*f;
636 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
638 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
639 real * vdwioffsetptr0;
640 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
641 real * vdwioffsetptr1;
642 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
643 real * vdwioffsetptr2;
644 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
645 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
646 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
647 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
648 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
649 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
650 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
653 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
656 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
657 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
658 __m256 dummy_mask,cutoff_mask;
659 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
660 __m256 one = _mm256_set1_ps(1.0);
661 __m256 two = _mm256_set1_ps(2.0);
667 jindex = nlist->jindex;
669 shiftidx = nlist->shift;
671 shiftvec = fr->shift_vec[0];
672 fshift = fr->fshift[0];
673 facel = _mm256_set1_ps(fr->epsfac);
674 charge = mdatoms->chargeA;
675 nvdwtype = fr->ntype;
677 vdwtype = mdatoms->typeA;
679 /* Setup water-specific parameters */
680 inr = nlist->iinr[0];
681 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
682 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
683 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
684 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
686 /* Avoid stupid compiler warnings */
687 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
700 for(iidx=0;iidx<4*DIM;iidx++)
705 /* Start outer loop over neighborlists */
706 for(iidx=0; iidx<nri; iidx++)
708 /* Load shift vector for this list */
709 i_shift_offset = DIM*shiftidx[iidx];
711 /* Load limits for loop over neighbors */
712 j_index_start = jindex[iidx];
713 j_index_end = jindex[iidx+1];
715 /* Get outer coordinate index */
717 i_coord_offset = DIM*inr;
719 /* Load i particle coords and add shift vector */
720 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
721 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
723 fix0 = _mm256_setzero_ps();
724 fiy0 = _mm256_setzero_ps();
725 fiz0 = _mm256_setzero_ps();
726 fix1 = _mm256_setzero_ps();
727 fiy1 = _mm256_setzero_ps();
728 fiz1 = _mm256_setzero_ps();
729 fix2 = _mm256_setzero_ps();
730 fiy2 = _mm256_setzero_ps();
731 fiz2 = _mm256_setzero_ps();
733 /* Start inner kernel loop */
734 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
737 /* Get j neighbor index, and coordinate index */
746 j_coord_offsetA = DIM*jnrA;
747 j_coord_offsetB = DIM*jnrB;
748 j_coord_offsetC = DIM*jnrC;
749 j_coord_offsetD = DIM*jnrD;
750 j_coord_offsetE = DIM*jnrE;
751 j_coord_offsetF = DIM*jnrF;
752 j_coord_offsetG = DIM*jnrG;
753 j_coord_offsetH = DIM*jnrH;
755 /* load j atom coordinates */
756 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
757 x+j_coord_offsetC,x+j_coord_offsetD,
758 x+j_coord_offsetE,x+j_coord_offsetF,
759 x+j_coord_offsetG,x+j_coord_offsetH,
762 /* Calculate displacement vector */
763 dx00 = _mm256_sub_ps(ix0,jx0);
764 dy00 = _mm256_sub_ps(iy0,jy0);
765 dz00 = _mm256_sub_ps(iz0,jz0);
766 dx10 = _mm256_sub_ps(ix1,jx0);
767 dy10 = _mm256_sub_ps(iy1,jy0);
768 dz10 = _mm256_sub_ps(iz1,jz0);
769 dx20 = _mm256_sub_ps(ix2,jx0);
770 dy20 = _mm256_sub_ps(iy2,jy0);
771 dz20 = _mm256_sub_ps(iz2,jz0);
773 /* Calculate squared distance and things based on it */
774 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
775 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
776 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
778 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
779 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
780 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
782 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
783 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
784 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
786 /* Load parameters for j particles */
787 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
788 charge+jnrC+0,charge+jnrD+0,
789 charge+jnrE+0,charge+jnrF+0,
790 charge+jnrG+0,charge+jnrH+0);
791 vdwjidx0A = 2*vdwtype[jnrA+0];
792 vdwjidx0B = 2*vdwtype[jnrB+0];
793 vdwjidx0C = 2*vdwtype[jnrC+0];
794 vdwjidx0D = 2*vdwtype[jnrD+0];
795 vdwjidx0E = 2*vdwtype[jnrE+0];
796 vdwjidx0F = 2*vdwtype[jnrF+0];
797 vdwjidx0G = 2*vdwtype[jnrG+0];
798 vdwjidx0H = 2*vdwtype[jnrH+0];
800 fjx0 = _mm256_setzero_ps();
801 fjy0 = _mm256_setzero_ps();
802 fjz0 = _mm256_setzero_ps();
804 /**************************
805 * CALCULATE INTERACTIONS *
806 **************************/
808 /* Compute parameters for interactions between i and j atoms */
809 qq00 = _mm256_mul_ps(iq0,jq0);
810 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
811 vdwioffsetptr0+vdwjidx0B,
812 vdwioffsetptr0+vdwjidx0C,
813 vdwioffsetptr0+vdwjidx0D,
814 vdwioffsetptr0+vdwjidx0E,
815 vdwioffsetptr0+vdwjidx0F,
816 vdwioffsetptr0+vdwjidx0G,
817 vdwioffsetptr0+vdwjidx0H,
820 /* COULOMB ELECTROSTATICS */
821 velec = _mm256_mul_ps(qq00,rinv00);
822 felec = _mm256_mul_ps(velec,rinvsq00);
824 /* LENNARD-JONES DISPERSION/REPULSION */
826 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
827 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
829 fscal = _mm256_add_ps(felec,fvdw);
831 /* Calculate temporary vectorial force */
832 tx = _mm256_mul_ps(fscal,dx00);
833 ty = _mm256_mul_ps(fscal,dy00);
834 tz = _mm256_mul_ps(fscal,dz00);
836 /* Update vectorial force */
837 fix0 = _mm256_add_ps(fix0,tx);
838 fiy0 = _mm256_add_ps(fiy0,ty);
839 fiz0 = _mm256_add_ps(fiz0,tz);
841 fjx0 = _mm256_add_ps(fjx0,tx);
842 fjy0 = _mm256_add_ps(fjy0,ty);
843 fjz0 = _mm256_add_ps(fjz0,tz);
845 /**************************
846 * CALCULATE INTERACTIONS *
847 **************************/
849 /* Compute parameters for interactions between i and j atoms */
850 qq10 = _mm256_mul_ps(iq1,jq0);
852 /* COULOMB ELECTROSTATICS */
853 velec = _mm256_mul_ps(qq10,rinv10);
854 felec = _mm256_mul_ps(velec,rinvsq10);
858 /* Calculate temporary vectorial force */
859 tx = _mm256_mul_ps(fscal,dx10);
860 ty = _mm256_mul_ps(fscal,dy10);
861 tz = _mm256_mul_ps(fscal,dz10);
863 /* Update vectorial force */
864 fix1 = _mm256_add_ps(fix1,tx);
865 fiy1 = _mm256_add_ps(fiy1,ty);
866 fiz1 = _mm256_add_ps(fiz1,tz);
868 fjx0 = _mm256_add_ps(fjx0,tx);
869 fjy0 = _mm256_add_ps(fjy0,ty);
870 fjz0 = _mm256_add_ps(fjz0,tz);
872 /**************************
873 * CALCULATE INTERACTIONS *
874 **************************/
876 /* Compute parameters for interactions between i and j atoms */
877 qq20 = _mm256_mul_ps(iq2,jq0);
879 /* COULOMB ELECTROSTATICS */
880 velec = _mm256_mul_ps(qq20,rinv20);
881 felec = _mm256_mul_ps(velec,rinvsq20);
885 /* Calculate temporary vectorial force */
886 tx = _mm256_mul_ps(fscal,dx20);
887 ty = _mm256_mul_ps(fscal,dy20);
888 tz = _mm256_mul_ps(fscal,dz20);
890 /* Update vectorial force */
891 fix2 = _mm256_add_ps(fix2,tx);
892 fiy2 = _mm256_add_ps(fiy2,ty);
893 fiz2 = _mm256_add_ps(fiz2,tz);
895 fjx0 = _mm256_add_ps(fjx0,tx);
896 fjy0 = _mm256_add_ps(fjy0,ty);
897 fjz0 = _mm256_add_ps(fjz0,tz);
899 fjptrA = f+j_coord_offsetA;
900 fjptrB = f+j_coord_offsetB;
901 fjptrC = f+j_coord_offsetC;
902 fjptrD = f+j_coord_offsetD;
903 fjptrE = f+j_coord_offsetE;
904 fjptrF = f+j_coord_offsetF;
905 fjptrG = f+j_coord_offsetG;
906 fjptrH = f+j_coord_offsetH;
908 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
910 /* Inner loop uses 88 flops */
916 /* Get j neighbor index, and coordinate index */
917 jnrlistA = jjnr[jidx];
918 jnrlistB = jjnr[jidx+1];
919 jnrlistC = jjnr[jidx+2];
920 jnrlistD = jjnr[jidx+3];
921 jnrlistE = jjnr[jidx+4];
922 jnrlistF = jjnr[jidx+5];
923 jnrlistG = jjnr[jidx+6];
924 jnrlistH = jjnr[jidx+7];
925 /* Sign of each element will be negative for non-real atoms.
926 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
927 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
929 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
930 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
932 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
933 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
934 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
935 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
936 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
937 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
938 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
939 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
940 j_coord_offsetA = DIM*jnrA;
941 j_coord_offsetB = DIM*jnrB;
942 j_coord_offsetC = DIM*jnrC;
943 j_coord_offsetD = DIM*jnrD;
944 j_coord_offsetE = DIM*jnrE;
945 j_coord_offsetF = DIM*jnrF;
946 j_coord_offsetG = DIM*jnrG;
947 j_coord_offsetH = DIM*jnrH;
949 /* load j atom coordinates */
950 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
951 x+j_coord_offsetC,x+j_coord_offsetD,
952 x+j_coord_offsetE,x+j_coord_offsetF,
953 x+j_coord_offsetG,x+j_coord_offsetH,
956 /* Calculate displacement vector */
957 dx00 = _mm256_sub_ps(ix0,jx0);
958 dy00 = _mm256_sub_ps(iy0,jy0);
959 dz00 = _mm256_sub_ps(iz0,jz0);
960 dx10 = _mm256_sub_ps(ix1,jx0);
961 dy10 = _mm256_sub_ps(iy1,jy0);
962 dz10 = _mm256_sub_ps(iz1,jz0);
963 dx20 = _mm256_sub_ps(ix2,jx0);
964 dy20 = _mm256_sub_ps(iy2,jy0);
965 dz20 = _mm256_sub_ps(iz2,jz0);
967 /* Calculate squared distance and things based on it */
968 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
969 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
970 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
972 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
973 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
974 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
976 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
977 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
978 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
980 /* Load parameters for j particles */
981 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
982 charge+jnrC+0,charge+jnrD+0,
983 charge+jnrE+0,charge+jnrF+0,
984 charge+jnrG+0,charge+jnrH+0);
985 vdwjidx0A = 2*vdwtype[jnrA+0];
986 vdwjidx0B = 2*vdwtype[jnrB+0];
987 vdwjidx0C = 2*vdwtype[jnrC+0];
988 vdwjidx0D = 2*vdwtype[jnrD+0];
989 vdwjidx0E = 2*vdwtype[jnrE+0];
990 vdwjidx0F = 2*vdwtype[jnrF+0];
991 vdwjidx0G = 2*vdwtype[jnrG+0];
992 vdwjidx0H = 2*vdwtype[jnrH+0];
994 fjx0 = _mm256_setzero_ps();
995 fjy0 = _mm256_setzero_ps();
996 fjz0 = _mm256_setzero_ps();
998 /**************************
999 * CALCULATE INTERACTIONS *
1000 **************************/
1002 /* Compute parameters for interactions between i and j atoms */
1003 qq00 = _mm256_mul_ps(iq0,jq0);
1004 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1005 vdwioffsetptr0+vdwjidx0B,
1006 vdwioffsetptr0+vdwjidx0C,
1007 vdwioffsetptr0+vdwjidx0D,
1008 vdwioffsetptr0+vdwjidx0E,
1009 vdwioffsetptr0+vdwjidx0F,
1010 vdwioffsetptr0+vdwjidx0G,
1011 vdwioffsetptr0+vdwjidx0H,
1014 /* COULOMB ELECTROSTATICS */
1015 velec = _mm256_mul_ps(qq00,rinv00);
1016 felec = _mm256_mul_ps(velec,rinvsq00);
1018 /* LENNARD-JONES DISPERSION/REPULSION */
1020 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1021 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1023 fscal = _mm256_add_ps(felec,fvdw);
1025 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1027 /* Calculate temporary vectorial force */
1028 tx = _mm256_mul_ps(fscal,dx00);
1029 ty = _mm256_mul_ps(fscal,dy00);
1030 tz = _mm256_mul_ps(fscal,dz00);
1032 /* Update vectorial force */
1033 fix0 = _mm256_add_ps(fix0,tx);
1034 fiy0 = _mm256_add_ps(fiy0,ty);
1035 fiz0 = _mm256_add_ps(fiz0,tz);
1037 fjx0 = _mm256_add_ps(fjx0,tx);
1038 fjy0 = _mm256_add_ps(fjy0,ty);
1039 fjz0 = _mm256_add_ps(fjz0,tz);
1041 /**************************
1042 * CALCULATE INTERACTIONS *
1043 **************************/
1045 /* Compute parameters for interactions between i and j atoms */
1046 qq10 = _mm256_mul_ps(iq1,jq0);
1048 /* COULOMB ELECTROSTATICS */
1049 velec = _mm256_mul_ps(qq10,rinv10);
1050 felec = _mm256_mul_ps(velec,rinvsq10);
1054 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1056 /* Calculate temporary vectorial force */
1057 tx = _mm256_mul_ps(fscal,dx10);
1058 ty = _mm256_mul_ps(fscal,dy10);
1059 tz = _mm256_mul_ps(fscal,dz10);
1061 /* Update vectorial force */
1062 fix1 = _mm256_add_ps(fix1,tx);
1063 fiy1 = _mm256_add_ps(fiy1,ty);
1064 fiz1 = _mm256_add_ps(fiz1,tz);
1066 fjx0 = _mm256_add_ps(fjx0,tx);
1067 fjy0 = _mm256_add_ps(fjy0,ty);
1068 fjz0 = _mm256_add_ps(fjz0,tz);
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 /* Compute parameters for interactions between i and j atoms */
1075 qq20 = _mm256_mul_ps(iq2,jq0);
1077 /* COULOMB ELECTROSTATICS */
1078 velec = _mm256_mul_ps(qq20,rinv20);
1079 felec = _mm256_mul_ps(velec,rinvsq20);
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 88 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*88);