2 * Note: this file was generated by the Gromacs avx_256_double 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_double.h"
34 #include "kernelutil_x86_avx_256_double.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_VF_avx_256_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
77 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
78 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
80 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
81 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
84 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
87 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
88 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
89 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
90 real rswitch_scalar,d_scalar;
91 __m256d dummy_mask,cutoff_mask;
92 __m128 tmpmask0,tmpmask1;
93 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
94 __m256d one = _mm256_set1_pd(1.0);
95 __m256d two = _mm256_set1_pd(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm256_set1_pd(fr->epsfac);
108 charge = mdatoms->chargeA;
109 krf = _mm256_set1_pd(fr->ic->k_rf);
110 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
111 crf = _mm256_set1_pd(fr->ic->c_rf);
112 nvdwtype = fr->ntype;
114 vdwtype = mdatoms->typeA;
116 /* Setup water-specific parameters */
117 inr = nlist->iinr[0];
118 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
119 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
120 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
121 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
123 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
124 rcutoff_scalar = fr->rcoulomb;
125 rcutoff = _mm256_set1_pd(rcutoff_scalar);
126 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
128 rswitch_scalar = fr->rvdw_switch;
129 rswitch = _mm256_set1_pd(rswitch_scalar);
130 /* Setup switch parameters */
131 d_scalar = rcutoff_scalar-rswitch_scalar;
132 d = _mm256_set1_pd(d_scalar);
133 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
134 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
135 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
136 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
137 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
138 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
140 /* Avoid stupid compiler warnings */
141 jnrA = jnrB = jnrC = jnrD = 0;
150 for(iidx=0;iidx<4*DIM;iidx++)
155 /* Start outer loop over neighborlists */
156 for(iidx=0; iidx<nri; iidx++)
158 /* Load shift vector for this list */
159 i_shift_offset = DIM*shiftidx[iidx];
161 /* Load limits for loop over neighbors */
162 j_index_start = jindex[iidx];
163 j_index_end = jindex[iidx+1];
165 /* Get outer coordinate index */
167 i_coord_offset = DIM*inr;
169 /* Load i particle coords and add shift vector */
170 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
171 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
173 fix0 = _mm256_setzero_pd();
174 fiy0 = _mm256_setzero_pd();
175 fiz0 = _mm256_setzero_pd();
176 fix1 = _mm256_setzero_pd();
177 fiy1 = _mm256_setzero_pd();
178 fiz1 = _mm256_setzero_pd();
179 fix2 = _mm256_setzero_pd();
180 fiy2 = _mm256_setzero_pd();
181 fiz2 = _mm256_setzero_pd();
183 /* Reset potential sums */
184 velecsum = _mm256_setzero_pd();
185 vvdwsum = _mm256_setzero_pd();
187 /* Start inner kernel loop */
188 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
191 /* Get j neighbor index, and coordinate index */
196 j_coord_offsetA = DIM*jnrA;
197 j_coord_offsetB = DIM*jnrB;
198 j_coord_offsetC = DIM*jnrC;
199 j_coord_offsetD = DIM*jnrD;
201 /* load j atom coordinates */
202 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
203 x+j_coord_offsetC,x+j_coord_offsetD,
206 /* Calculate displacement vector */
207 dx00 = _mm256_sub_pd(ix0,jx0);
208 dy00 = _mm256_sub_pd(iy0,jy0);
209 dz00 = _mm256_sub_pd(iz0,jz0);
210 dx10 = _mm256_sub_pd(ix1,jx0);
211 dy10 = _mm256_sub_pd(iy1,jy0);
212 dz10 = _mm256_sub_pd(iz1,jz0);
213 dx20 = _mm256_sub_pd(ix2,jx0);
214 dy20 = _mm256_sub_pd(iy2,jy0);
215 dz20 = _mm256_sub_pd(iz2,jz0);
217 /* Calculate squared distance and things based on it */
218 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
219 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
220 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
222 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
223 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
224 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
226 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
227 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
228 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
230 /* Load parameters for j particles */
231 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
232 charge+jnrC+0,charge+jnrD+0);
233 vdwjidx0A = 2*vdwtype[jnrA+0];
234 vdwjidx0B = 2*vdwtype[jnrB+0];
235 vdwjidx0C = 2*vdwtype[jnrC+0];
236 vdwjidx0D = 2*vdwtype[jnrD+0];
238 fjx0 = _mm256_setzero_pd();
239 fjy0 = _mm256_setzero_pd();
240 fjz0 = _mm256_setzero_pd();
242 /**************************
243 * CALCULATE INTERACTIONS *
244 **************************/
246 if (gmx_mm256_any_lt(rsq00,rcutoff2))
249 r00 = _mm256_mul_pd(rsq00,rinv00);
251 /* Compute parameters for interactions between i and j atoms */
252 qq00 = _mm256_mul_pd(iq0,jq0);
253 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
254 vdwioffsetptr0+vdwjidx0B,
255 vdwioffsetptr0+vdwjidx0C,
256 vdwioffsetptr0+vdwjidx0D,
259 /* REACTION-FIELD ELECTROSTATICS */
260 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
261 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
263 /* LENNARD-JONES DISPERSION/REPULSION */
265 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
266 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
267 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
268 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
269 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
271 d = _mm256_sub_pd(r00,rswitch);
272 d = _mm256_max_pd(d,_mm256_setzero_pd());
273 d2 = _mm256_mul_pd(d,d);
274 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
276 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
278 /* Evaluate switch function */
279 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
280 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
281 vvdw = _mm256_mul_pd(vvdw,sw);
282 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
284 /* Update potential sum for this i atom from the interaction with this j atom. */
285 velec = _mm256_and_pd(velec,cutoff_mask);
286 velecsum = _mm256_add_pd(velecsum,velec);
287 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
288 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
290 fscal = _mm256_add_pd(felec,fvdw);
292 fscal = _mm256_and_pd(fscal,cutoff_mask);
294 /* Calculate temporary vectorial force */
295 tx = _mm256_mul_pd(fscal,dx00);
296 ty = _mm256_mul_pd(fscal,dy00);
297 tz = _mm256_mul_pd(fscal,dz00);
299 /* Update vectorial force */
300 fix0 = _mm256_add_pd(fix0,tx);
301 fiy0 = _mm256_add_pd(fiy0,ty);
302 fiz0 = _mm256_add_pd(fiz0,tz);
304 fjx0 = _mm256_add_pd(fjx0,tx);
305 fjy0 = _mm256_add_pd(fjy0,ty);
306 fjz0 = _mm256_add_pd(fjz0,tz);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 if (gmx_mm256_any_lt(rsq10,rcutoff2))
317 /* Compute parameters for interactions between i and j atoms */
318 qq10 = _mm256_mul_pd(iq1,jq0);
320 /* REACTION-FIELD ELECTROSTATICS */
321 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
322 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
324 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velec = _mm256_and_pd(velec,cutoff_mask);
328 velecsum = _mm256_add_pd(velecsum,velec);
332 fscal = _mm256_and_pd(fscal,cutoff_mask);
334 /* Calculate temporary vectorial force */
335 tx = _mm256_mul_pd(fscal,dx10);
336 ty = _mm256_mul_pd(fscal,dy10);
337 tz = _mm256_mul_pd(fscal,dz10);
339 /* Update vectorial force */
340 fix1 = _mm256_add_pd(fix1,tx);
341 fiy1 = _mm256_add_pd(fiy1,ty);
342 fiz1 = _mm256_add_pd(fiz1,tz);
344 fjx0 = _mm256_add_pd(fjx0,tx);
345 fjy0 = _mm256_add_pd(fjy0,ty);
346 fjz0 = _mm256_add_pd(fjz0,tz);
350 /**************************
351 * CALCULATE INTERACTIONS *
352 **************************/
354 if (gmx_mm256_any_lt(rsq20,rcutoff2))
357 /* Compute parameters for interactions between i and j atoms */
358 qq20 = _mm256_mul_pd(iq2,jq0);
360 /* REACTION-FIELD ELECTROSTATICS */
361 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
362 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
364 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
366 /* Update potential sum for this i atom from the interaction with this j atom. */
367 velec = _mm256_and_pd(velec,cutoff_mask);
368 velecsum = _mm256_add_pd(velecsum,velec);
372 fscal = _mm256_and_pd(fscal,cutoff_mask);
374 /* Calculate temporary vectorial force */
375 tx = _mm256_mul_pd(fscal,dx20);
376 ty = _mm256_mul_pd(fscal,dy20);
377 tz = _mm256_mul_pd(fscal,dz20);
379 /* Update vectorial force */
380 fix2 = _mm256_add_pd(fix2,tx);
381 fiy2 = _mm256_add_pd(fiy2,ty);
382 fiz2 = _mm256_add_pd(fiz2,tz);
384 fjx0 = _mm256_add_pd(fjx0,tx);
385 fjy0 = _mm256_add_pd(fjy0,ty);
386 fjz0 = _mm256_add_pd(fjz0,tz);
390 fjptrA = f+j_coord_offsetA;
391 fjptrB = f+j_coord_offsetB;
392 fjptrC = f+j_coord_offsetC;
393 fjptrD = f+j_coord_offsetD;
395 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
397 /* Inner loop uses 145 flops */
403 /* Get j neighbor index, and coordinate index */
404 jnrlistA = jjnr[jidx];
405 jnrlistB = jjnr[jidx+1];
406 jnrlistC = jjnr[jidx+2];
407 jnrlistD = jjnr[jidx+3];
408 /* Sign of each element will be negative for non-real atoms.
409 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
410 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
412 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
414 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
415 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
416 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
418 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
419 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
420 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
421 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
422 j_coord_offsetA = DIM*jnrA;
423 j_coord_offsetB = DIM*jnrB;
424 j_coord_offsetC = DIM*jnrC;
425 j_coord_offsetD = DIM*jnrD;
427 /* load j atom coordinates */
428 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
429 x+j_coord_offsetC,x+j_coord_offsetD,
432 /* Calculate displacement vector */
433 dx00 = _mm256_sub_pd(ix0,jx0);
434 dy00 = _mm256_sub_pd(iy0,jy0);
435 dz00 = _mm256_sub_pd(iz0,jz0);
436 dx10 = _mm256_sub_pd(ix1,jx0);
437 dy10 = _mm256_sub_pd(iy1,jy0);
438 dz10 = _mm256_sub_pd(iz1,jz0);
439 dx20 = _mm256_sub_pd(ix2,jx0);
440 dy20 = _mm256_sub_pd(iy2,jy0);
441 dz20 = _mm256_sub_pd(iz2,jz0);
443 /* Calculate squared distance and things based on it */
444 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
445 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
446 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
448 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
449 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
450 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
452 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
453 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
454 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
456 /* Load parameters for j particles */
457 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
458 charge+jnrC+0,charge+jnrD+0);
459 vdwjidx0A = 2*vdwtype[jnrA+0];
460 vdwjidx0B = 2*vdwtype[jnrB+0];
461 vdwjidx0C = 2*vdwtype[jnrC+0];
462 vdwjidx0D = 2*vdwtype[jnrD+0];
464 fjx0 = _mm256_setzero_pd();
465 fjy0 = _mm256_setzero_pd();
466 fjz0 = _mm256_setzero_pd();
468 /**************************
469 * CALCULATE INTERACTIONS *
470 **************************/
472 if (gmx_mm256_any_lt(rsq00,rcutoff2))
475 r00 = _mm256_mul_pd(rsq00,rinv00);
476 r00 = _mm256_andnot_pd(dummy_mask,r00);
478 /* Compute parameters for interactions between i and j atoms */
479 qq00 = _mm256_mul_pd(iq0,jq0);
480 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
481 vdwioffsetptr0+vdwjidx0B,
482 vdwioffsetptr0+vdwjidx0C,
483 vdwioffsetptr0+vdwjidx0D,
486 /* REACTION-FIELD ELECTROSTATICS */
487 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
488 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
490 /* LENNARD-JONES DISPERSION/REPULSION */
492 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
493 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
494 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
495 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
496 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
498 d = _mm256_sub_pd(r00,rswitch);
499 d = _mm256_max_pd(d,_mm256_setzero_pd());
500 d2 = _mm256_mul_pd(d,d);
501 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
503 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
505 /* Evaluate switch function */
506 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
507 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
508 vvdw = _mm256_mul_pd(vvdw,sw);
509 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
511 /* Update potential sum for this i atom from the interaction with this j atom. */
512 velec = _mm256_and_pd(velec,cutoff_mask);
513 velec = _mm256_andnot_pd(dummy_mask,velec);
514 velecsum = _mm256_add_pd(velecsum,velec);
515 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
516 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
517 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
519 fscal = _mm256_add_pd(felec,fvdw);
521 fscal = _mm256_and_pd(fscal,cutoff_mask);
523 fscal = _mm256_andnot_pd(dummy_mask,fscal);
525 /* Calculate temporary vectorial force */
526 tx = _mm256_mul_pd(fscal,dx00);
527 ty = _mm256_mul_pd(fscal,dy00);
528 tz = _mm256_mul_pd(fscal,dz00);
530 /* Update vectorial force */
531 fix0 = _mm256_add_pd(fix0,tx);
532 fiy0 = _mm256_add_pd(fiy0,ty);
533 fiz0 = _mm256_add_pd(fiz0,tz);
535 fjx0 = _mm256_add_pd(fjx0,tx);
536 fjy0 = _mm256_add_pd(fjy0,ty);
537 fjz0 = _mm256_add_pd(fjz0,tz);
541 /**************************
542 * CALCULATE INTERACTIONS *
543 **************************/
545 if (gmx_mm256_any_lt(rsq10,rcutoff2))
548 /* Compute parameters for interactions between i and j atoms */
549 qq10 = _mm256_mul_pd(iq1,jq0);
551 /* REACTION-FIELD ELECTROSTATICS */
552 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
553 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
555 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm256_and_pd(velec,cutoff_mask);
559 velec = _mm256_andnot_pd(dummy_mask,velec);
560 velecsum = _mm256_add_pd(velecsum,velec);
564 fscal = _mm256_and_pd(fscal,cutoff_mask);
566 fscal = _mm256_andnot_pd(dummy_mask,fscal);
568 /* Calculate temporary vectorial force */
569 tx = _mm256_mul_pd(fscal,dx10);
570 ty = _mm256_mul_pd(fscal,dy10);
571 tz = _mm256_mul_pd(fscal,dz10);
573 /* Update vectorial force */
574 fix1 = _mm256_add_pd(fix1,tx);
575 fiy1 = _mm256_add_pd(fiy1,ty);
576 fiz1 = _mm256_add_pd(fiz1,tz);
578 fjx0 = _mm256_add_pd(fjx0,tx);
579 fjy0 = _mm256_add_pd(fjy0,ty);
580 fjz0 = _mm256_add_pd(fjz0,tz);
584 /**************************
585 * CALCULATE INTERACTIONS *
586 **************************/
588 if (gmx_mm256_any_lt(rsq20,rcutoff2))
591 /* Compute parameters for interactions between i and j atoms */
592 qq20 = _mm256_mul_pd(iq2,jq0);
594 /* REACTION-FIELD ELECTROSTATICS */
595 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
596 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
598 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
600 /* Update potential sum for this i atom from the interaction with this j atom. */
601 velec = _mm256_and_pd(velec,cutoff_mask);
602 velec = _mm256_andnot_pd(dummy_mask,velec);
603 velecsum = _mm256_add_pd(velecsum,velec);
607 fscal = _mm256_and_pd(fscal,cutoff_mask);
609 fscal = _mm256_andnot_pd(dummy_mask,fscal);
611 /* Calculate temporary vectorial force */
612 tx = _mm256_mul_pd(fscal,dx20);
613 ty = _mm256_mul_pd(fscal,dy20);
614 tz = _mm256_mul_pd(fscal,dz20);
616 /* Update vectorial force */
617 fix2 = _mm256_add_pd(fix2,tx);
618 fiy2 = _mm256_add_pd(fiy2,ty);
619 fiz2 = _mm256_add_pd(fiz2,tz);
621 fjx0 = _mm256_add_pd(fjx0,tx);
622 fjy0 = _mm256_add_pd(fjy0,ty);
623 fjz0 = _mm256_add_pd(fjz0,tz);
627 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
628 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
629 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
630 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
632 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
634 /* Inner loop uses 146 flops */
637 /* End of innermost loop */
639 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
640 f+i_coord_offset,fshift+i_shift_offset);
643 /* Update potential energies */
644 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
645 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
647 /* Increment number of inner iterations */
648 inneriter += j_index_end - j_index_start;
650 /* Outer loop uses 20 flops */
653 /* Increment number of outer iterations */
656 /* Update outer/inner flops */
658 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*146);
661 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_256_double
662 * Electrostatics interaction: ReactionField
663 * VdW interaction: LennardJones
664 * Geometry: Water3-Particle
665 * Calculate force/pot: Force
668 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_256_double
669 (t_nblist * gmx_restrict nlist,
670 rvec * gmx_restrict xx,
671 rvec * gmx_restrict ff,
672 t_forcerec * gmx_restrict fr,
673 t_mdatoms * gmx_restrict mdatoms,
674 nb_kernel_data_t * gmx_restrict kernel_data,
675 t_nrnb * gmx_restrict nrnb)
677 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
678 * just 0 for non-waters.
679 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
680 * jnr indices corresponding to data put in the four positions in the SIMD register.
682 int i_shift_offset,i_coord_offset,outeriter,inneriter;
683 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
684 int jnrA,jnrB,jnrC,jnrD;
685 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
686 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
687 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
688 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
690 real *shiftvec,*fshift,*x,*f;
691 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
693 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
694 real * vdwioffsetptr0;
695 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
696 real * vdwioffsetptr1;
697 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
698 real * vdwioffsetptr2;
699 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
700 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
701 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
702 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
703 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
704 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
705 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
708 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
711 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
712 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
713 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
714 real rswitch_scalar,d_scalar;
715 __m256d dummy_mask,cutoff_mask;
716 __m128 tmpmask0,tmpmask1;
717 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
718 __m256d one = _mm256_set1_pd(1.0);
719 __m256d two = _mm256_set1_pd(2.0);
725 jindex = nlist->jindex;
727 shiftidx = nlist->shift;
729 shiftvec = fr->shift_vec[0];
730 fshift = fr->fshift[0];
731 facel = _mm256_set1_pd(fr->epsfac);
732 charge = mdatoms->chargeA;
733 krf = _mm256_set1_pd(fr->ic->k_rf);
734 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
735 crf = _mm256_set1_pd(fr->ic->c_rf);
736 nvdwtype = fr->ntype;
738 vdwtype = mdatoms->typeA;
740 /* Setup water-specific parameters */
741 inr = nlist->iinr[0];
742 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
743 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
744 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
745 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
747 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
748 rcutoff_scalar = fr->rcoulomb;
749 rcutoff = _mm256_set1_pd(rcutoff_scalar);
750 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
752 rswitch_scalar = fr->rvdw_switch;
753 rswitch = _mm256_set1_pd(rswitch_scalar);
754 /* Setup switch parameters */
755 d_scalar = rcutoff_scalar-rswitch_scalar;
756 d = _mm256_set1_pd(d_scalar);
757 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
758 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
759 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
760 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
761 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
762 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
764 /* Avoid stupid compiler warnings */
765 jnrA = jnrB = jnrC = jnrD = 0;
774 for(iidx=0;iidx<4*DIM;iidx++)
779 /* Start outer loop over neighborlists */
780 for(iidx=0; iidx<nri; iidx++)
782 /* Load shift vector for this list */
783 i_shift_offset = DIM*shiftidx[iidx];
785 /* Load limits for loop over neighbors */
786 j_index_start = jindex[iidx];
787 j_index_end = jindex[iidx+1];
789 /* Get outer coordinate index */
791 i_coord_offset = DIM*inr;
793 /* Load i particle coords and add shift vector */
794 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
795 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
797 fix0 = _mm256_setzero_pd();
798 fiy0 = _mm256_setzero_pd();
799 fiz0 = _mm256_setzero_pd();
800 fix1 = _mm256_setzero_pd();
801 fiy1 = _mm256_setzero_pd();
802 fiz1 = _mm256_setzero_pd();
803 fix2 = _mm256_setzero_pd();
804 fiy2 = _mm256_setzero_pd();
805 fiz2 = _mm256_setzero_pd();
807 /* Start inner kernel loop */
808 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
811 /* Get j neighbor index, and coordinate index */
816 j_coord_offsetA = DIM*jnrA;
817 j_coord_offsetB = DIM*jnrB;
818 j_coord_offsetC = DIM*jnrC;
819 j_coord_offsetD = DIM*jnrD;
821 /* load j atom coordinates */
822 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
823 x+j_coord_offsetC,x+j_coord_offsetD,
826 /* Calculate displacement vector */
827 dx00 = _mm256_sub_pd(ix0,jx0);
828 dy00 = _mm256_sub_pd(iy0,jy0);
829 dz00 = _mm256_sub_pd(iz0,jz0);
830 dx10 = _mm256_sub_pd(ix1,jx0);
831 dy10 = _mm256_sub_pd(iy1,jy0);
832 dz10 = _mm256_sub_pd(iz1,jz0);
833 dx20 = _mm256_sub_pd(ix2,jx0);
834 dy20 = _mm256_sub_pd(iy2,jy0);
835 dz20 = _mm256_sub_pd(iz2,jz0);
837 /* Calculate squared distance and things based on it */
838 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
839 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
840 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
842 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
843 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
844 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
846 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
847 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
848 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
850 /* Load parameters for j particles */
851 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
852 charge+jnrC+0,charge+jnrD+0);
853 vdwjidx0A = 2*vdwtype[jnrA+0];
854 vdwjidx0B = 2*vdwtype[jnrB+0];
855 vdwjidx0C = 2*vdwtype[jnrC+0];
856 vdwjidx0D = 2*vdwtype[jnrD+0];
858 fjx0 = _mm256_setzero_pd();
859 fjy0 = _mm256_setzero_pd();
860 fjz0 = _mm256_setzero_pd();
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 if (gmx_mm256_any_lt(rsq00,rcutoff2))
869 r00 = _mm256_mul_pd(rsq00,rinv00);
871 /* Compute parameters for interactions between i and j atoms */
872 qq00 = _mm256_mul_pd(iq0,jq0);
873 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
874 vdwioffsetptr0+vdwjidx0B,
875 vdwioffsetptr0+vdwjidx0C,
876 vdwioffsetptr0+vdwjidx0D,
879 /* REACTION-FIELD ELECTROSTATICS */
880 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
882 /* LENNARD-JONES DISPERSION/REPULSION */
884 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
885 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
886 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
887 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
888 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
890 d = _mm256_sub_pd(r00,rswitch);
891 d = _mm256_max_pd(d,_mm256_setzero_pd());
892 d2 = _mm256_mul_pd(d,d);
893 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
895 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
897 /* Evaluate switch function */
898 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
899 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
900 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
902 fscal = _mm256_add_pd(felec,fvdw);
904 fscal = _mm256_and_pd(fscal,cutoff_mask);
906 /* Calculate temporary vectorial force */
907 tx = _mm256_mul_pd(fscal,dx00);
908 ty = _mm256_mul_pd(fscal,dy00);
909 tz = _mm256_mul_pd(fscal,dz00);
911 /* Update vectorial force */
912 fix0 = _mm256_add_pd(fix0,tx);
913 fiy0 = _mm256_add_pd(fiy0,ty);
914 fiz0 = _mm256_add_pd(fiz0,tz);
916 fjx0 = _mm256_add_pd(fjx0,tx);
917 fjy0 = _mm256_add_pd(fjy0,ty);
918 fjz0 = _mm256_add_pd(fjz0,tz);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 if (gmx_mm256_any_lt(rsq10,rcutoff2))
929 /* Compute parameters for interactions between i and j atoms */
930 qq10 = _mm256_mul_pd(iq1,jq0);
932 /* REACTION-FIELD ELECTROSTATICS */
933 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
935 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
939 fscal = _mm256_and_pd(fscal,cutoff_mask);
941 /* Calculate temporary vectorial force */
942 tx = _mm256_mul_pd(fscal,dx10);
943 ty = _mm256_mul_pd(fscal,dy10);
944 tz = _mm256_mul_pd(fscal,dz10);
946 /* Update vectorial force */
947 fix1 = _mm256_add_pd(fix1,tx);
948 fiy1 = _mm256_add_pd(fiy1,ty);
949 fiz1 = _mm256_add_pd(fiz1,tz);
951 fjx0 = _mm256_add_pd(fjx0,tx);
952 fjy0 = _mm256_add_pd(fjy0,ty);
953 fjz0 = _mm256_add_pd(fjz0,tz);
957 /**************************
958 * CALCULATE INTERACTIONS *
959 **************************/
961 if (gmx_mm256_any_lt(rsq20,rcutoff2))
964 /* Compute parameters for interactions between i and j atoms */
965 qq20 = _mm256_mul_pd(iq2,jq0);
967 /* REACTION-FIELD ELECTROSTATICS */
968 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
970 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
974 fscal = _mm256_and_pd(fscal,cutoff_mask);
976 /* Calculate temporary vectorial force */
977 tx = _mm256_mul_pd(fscal,dx20);
978 ty = _mm256_mul_pd(fscal,dy20);
979 tz = _mm256_mul_pd(fscal,dz20);
981 /* Update vectorial force */
982 fix2 = _mm256_add_pd(fix2,tx);
983 fiy2 = _mm256_add_pd(fiy2,ty);
984 fiz2 = _mm256_add_pd(fiz2,tz);
986 fjx0 = _mm256_add_pd(fjx0,tx);
987 fjy0 = _mm256_add_pd(fjy0,ty);
988 fjz0 = _mm256_add_pd(fjz0,tz);
992 fjptrA = f+j_coord_offsetA;
993 fjptrB = f+j_coord_offsetB;
994 fjptrC = f+j_coord_offsetC;
995 fjptrD = f+j_coord_offsetD;
997 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
999 /* Inner loop uses 124 flops */
1002 if(jidx<j_index_end)
1005 /* Get j neighbor index, and coordinate index */
1006 jnrlistA = jjnr[jidx];
1007 jnrlistB = jjnr[jidx+1];
1008 jnrlistC = jjnr[jidx+2];
1009 jnrlistD = jjnr[jidx+3];
1010 /* Sign of each element will be negative for non-real atoms.
1011 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1012 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1014 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1016 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1017 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1018 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1020 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1021 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1022 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1023 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1024 j_coord_offsetA = DIM*jnrA;
1025 j_coord_offsetB = DIM*jnrB;
1026 j_coord_offsetC = DIM*jnrC;
1027 j_coord_offsetD = DIM*jnrD;
1029 /* load j atom coordinates */
1030 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1031 x+j_coord_offsetC,x+j_coord_offsetD,
1034 /* Calculate displacement vector */
1035 dx00 = _mm256_sub_pd(ix0,jx0);
1036 dy00 = _mm256_sub_pd(iy0,jy0);
1037 dz00 = _mm256_sub_pd(iz0,jz0);
1038 dx10 = _mm256_sub_pd(ix1,jx0);
1039 dy10 = _mm256_sub_pd(iy1,jy0);
1040 dz10 = _mm256_sub_pd(iz1,jz0);
1041 dx20 = _mm256_sub_pd(ix2,jx0);
1042 dy20 = _mm256_sub_pd(iy2,jy0);
1043 dz20 = _mm256_sub_pd(iz2,jz0);
1045 /* Calculate squared distance and things based on it */
1046 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1047 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1048 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1050 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1051 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1052 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1054 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1055 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1056 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1058 /* Load parameters for j particles */
1059 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1060 charge+jnrC+0,charge+jnrD+0);
1061 vdwjidx0A = 2*vdwtype[jnrA+0];
1062 vdwjidx0B = 2*vdwtype[jnrB+0];
1063 vdwjidx0C = 2*vdwtype[jnrC+0];
1064 vdwjidx0D = 2*vdwtype[jnrD+0];
1066 fjx0 = _mm256_setzero_pd();
1067 fjy0 = _mm256_setzero_pd();
1068 fjz0 = _mm256_setzero_pd();
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1077 r00 = _mm256_mul_pd(rsq00,rinv00);
1078 r00 = _mm256_andnot_pd(dummy_mask,r00);
1080 /* Compute parameters for interactions between i and j atoms */
1081 qq00 = _mm256_mul_pd(iq0,jq0);
1082 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1083 vdwioffsetptr0+vdwjidx0B,
1084 vdwioffsetptr0+vdwjidx0C,
1085 vdwioffsetptr0+vdwjidx0D,
1088 /* REACTION-FIELD ELECTROSTATICS */
1089 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1091 /* LENNARD-JONES DISPERSION/REPULSION */
1093 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1094 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
1095 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
1096 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
1097 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
1099 d = _mm256_sub_pd(r00,rswitch);
1100 d = _mm256_max_pd(d,_mm256_setzero_pd());
1101 d2 = _mm256_mul_pd(d,d);
1102 sw = _mm256_add_pd(one,_mm256_mul_pd(d2,_mm256_mul_pd(d,_mm256_add_pd(swV3,_mm256_mul_pd(d,_mm256_add_pd(swV4,_mm256_mul_pd(d,swV5)))))));
1104 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1106 /* Evaluate switch function */
1107 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1108 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
1109 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1111 fscal = _mm256_add_pd(felec,fvdw);
1113 fscal = _mm256_and_pd(fscal,cutoff_mask);
1115 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1117 /* Calculate temporary vectorial force */
1118 tx = _mm256_mul_pd(fscal,dx00);
1119 ty = _mm256_mul_pd(fscal,dy00);
1120 tz = _mm256_mul_pd(fscal,dz00);
1122 /* Update vectorial force */
1123 fix0 = _mm256_add_pd(fix0,tx);
1124 fiy0 = _mm256_add_pd(fiy0,ty);
1125 fiz0 = _mm256_add_pd(fiz0,tz);
1127 fjx0 = _mm256_add_pd(fjx0,tx);
1128 fjy0 = _mm256_add_pd(fjy0,ty);
1129 fjz0 = _mm256_add_pd(fjz0,tz);
1133 /**************************
1134 * CALCULATE INTERACTIONS *
1135 **************************/
1137 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1140 /* Compute parameters for interactions between i and j atoms */
1141 qq10 = _mm256_mul_pd(iq1,jq0);
1143 /* REACTION-FIELD ELECTROSTATICS */
1144 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1146 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1150 fscal = _mm256_and_pd(fscal,cutoff_mask);
1152 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1154 /* Calculate temporary vectorial force */
1155 tx = _mm256_mul_pd(fscal,dx10);
1156 ty = _mm256_mul_pd(fscal,dy10);
1157 tz = _mm256_mul_pd(fscal,dz10);
1159 /* Update vectorial force */
1160 fix1 = _mm256_add_pd(fix1,tx);
1161 fiy1 = _mm256_add_pd(fiy1,ty);
1162 fiz1 = _mm256_add_pd(fiz1,tz);
1164 fjx0 = _mm256_add_pd(fjx0,tx);
1165 fjy0 = _mm256_add_pd(fjy0,ty);
1166 fjz0 = _mm256_add_pd(fjz0,tz);
1170 /**************************
1171 * CALCULATE INTERACTIONS *
1172 **************************/
1174 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1177 /* Compute parameters for interactions between i and j atoms */
1178 qq20 = _mm256_mul_pd(iq2,jq0);
1180 /* REACTION-FIELD ELECTROSTATICS */
1181 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1183 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1187 fscal = _mm256_and_pd(fscal,cutoff_mask);
1189 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1191 /* Calculate temporary vectorial force */
1192 tx = _mm256_mul_pd(fscal,dx20);
1193 ty = _mm256_mul_pd(fscal,dy20);
1194 tz = _mm256_mul_pd(fscal,dz20);
1196 /* Update vectorial force */
1197 fix2 = _mm256_add_pd(fix2,tx);
1198 fiy2 = _mm256_add_pd(fiy2,ty);
1199 fiz2 = _mm256_add_pd(fiz2,tz);
1201 fjx0 = _mm256_add_pd(fjx0,tx);
1202 fjy0 = _mm256_add_pd(fjy0,ty);
1203 fjz0 = _mm256_add_pd(fjz0,tz);
1207 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1208 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1209 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1210 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1212 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1214 /* Inner loop uses 125 flops */
1217 /* End of innermost loop */
1219 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1220 f+i_coord_offset,fshift+i_shift_offset);
1222 /* Increment number of inner iterations */
1223 inneriter += j_index_end - j_index_start;
1225 /* Outer loop uses 18 flops */
1228 /* Increment number of outer iterations */
1231 /* Update outer/inner flops */
1233 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*125);