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_GeomW4P1_VF_avx_256_double
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water4-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_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 real * vdwioffsetptr3;
77 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
78 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
79 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
81 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
82 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
83 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
84 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
87 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
90 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
91 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
92 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
93 real rswitch_scalar,d_scalar;
94 __m256d dummy_mask,cutoff_mask;
95 __m128 tmpmask0,tmpmask1;
96 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
97 __m256d one = _mm256_set1_pd(1.0);
98 __m256d two = _mm256_set1_pd(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm256_set1_pd(fr->epsfac);
111 charge = mdatoms->chargeA;
112 krf = _mm256_set1_pd(fr->ic->k_rf);
113 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
114 crf = _mm256_set1_pd(fr->ic->c_rf);
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 /* Setup water-specific parameters */
120 inr = nlist->iinr[0];
121 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
122 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
123 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
124 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
126 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
127 rcutoff_scalar = fr->rcoulomb;
128 rcutoff = _mm256_set1_pd(rcutoff_scalar);
129 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
131 rswitch_scalar = fr->rvdw_switch;
132 rswitch = _mm256_set1_pd(rswitch_scalar);
133 /* Setup switch parameters */
134 d_scalar = rcutoff_scalar-rswitch_scalar;
135 d = _mm256_set1_pd(d_scalar);
136 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
137 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
138 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
139 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
140 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
141 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
143 /* Avoid stupid compiler warnings */
144 jnrA = jnrB = jnrC = jnrD = 0;
153 for(iidx=0;iidx<4*DIM;iidx++)
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
176 fix0 = _mm256_setzero_pd();
177 fiy0 = _mm256_setzero_pd();
178 fiz0 = _mm256_setzero_pd();
179 fix1 = _mm256_setzero_pd();
180 fiy1 = _mm256_setzero_pd();
181 fiz1 = _mm256_setzero_pd();
182 fix2 = _mm256_setzero_pd();
183 fiy2 = _mm256_setzero_pd();
184 fiz2 = _mm256_setzero_pd();
185 fix3 = _mm256_setzero_pd();
186 fiy3 = _mm256_setzero_pd();
187 fiz3 = _mm256_setzero_pd();
189 /* Reset potential sums */
190 velecsum = _mm256_setzero_pd();
191 vvdwsum = _mm256_setzero_pd();
193 /* Start inner kernel loop */
194 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
197 /* Get j neighbor index, and coordinate index */
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
204 j_coord_offsetC = DIM*jnrC;
205 j_coord_offsetD = DIM*jnrD;
207 /* load j atom coordinates */
208 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
209 x+j_coord_offsetC,x+j_coord_offsetD,
212 /* Calculate displacement vector */
213 dx00 = _mm256_sub_pd(ix0,jx0);
214 dy00 = _mm256_sub_pd(iy0,jy0);
215 dz00 = _mm256_sub_pd(iz0,jz0);
216 dx10 = _mm256_sub_pd(ix1,jx0);
217 dy10 = _mm256_sub_pd(iy1,jy0);
218 dz10 = _mm256_sub_pd(iz1,jz0);
219 dx20 = _mm256_sub_pd(ix2,jx0);
220 dy20 = _mm256_sub_pd(iy2,jy0);
221 dz20 = _mm256_sub_pd(iz2,jz0);
222 dx30 = _mm256_sub_pd(ix3,jx0);
223 dy30 = _mm256_sub_pd(iy3,jy0);
224 dz30 = _mm256_sub_pd(iz3,jz0);
226 /* Calculate squared distance and things based on it */
227 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
228 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
229 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
230 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
232 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
233 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
234 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
235 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
237 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
238 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
239 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
240 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
242 /* Load parameters for j particles */
243 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
244 charge+jnrC+0,charge+jnrD+0);
245 vdwjidx0A = 2*vdwtype[jnrA+0];
246 vdwjidx0B = 2*vdwtype[jnrB+0];
247 vdwjidx0C = 2*vdwtype[jnrC+0];
248 vdwjidx0D = 2*vdwtype[jnrD+0];
250 fjx0 = _mm256_setzero_pd();
251 fjy0 = _mm256_setzero_pd();
252 fjz0 = _mm256_setzero_pd();
254 /**************************
255 * CALCULATE INTERACTIONS *
256 **************************/
258 if (gmx_mm256_any_lt(rsq00,rcutoff2))
261 r00 = _mm256_mul_pd(rsq00,rinv00);
263 /* Compute parameters for interactions between i and j atoms */
264 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
265 vdwioffsetptr0+vdwjidx0B,
266 vdwioffsetptr0+vdwjidx0C,
267 vdwioffsetptr0+vdwjidx0D,
270 /* LENNARD-JONES DISPERSION/REPULSION */
272 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
273 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
274 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
275 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
276 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
278 d = _mm256_sub_pd(r00,rswitch);
279 d = _mm256_max_pd(d,_mm256_setzero_pd());
280 d2 = _mm256_mul_pd(d,d);
281 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)))))));
283 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
285 /* Evaluate switch function */
286 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
287 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
288 vvdw = _mm256_mul_pd(vvdw,sw);
289 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
291 /* Update potential sum for this i atom from the interaction with this j atom. */
292 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
293 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
297 fscal = _mm256_and_pd(fscal,cutoff_mask);
299 /* Calculate temporary vectorial force */
300 tx = _mm256_mul_pd(fscal,dx00);
301 ty = _mm256_mul_pd(fscal,dy00);
302 tz = _mm256_mul_pd(fscal,dz00);
304 /* Update vectorial force */
305 fix0 = _mm256_add_pd(fix0,tx);
306 fiy0 = _mm256_add_pd(fiy0,ty);
307 fiz0 = _mm256_add_pd(fiz0,tz);
309 fjx0 = _mm256_add_pd(fjx0,tx);
310 fjy0 = _mm256_add_pd(fjy0,ty);
311 fjz0 = _mm256_add_pd(fjz0,tz);
315 /**************************
316 * CALCULATE INTERACTIONS *
317 **************************/
319 if (gmx_mm256_any_lt(rsq10,rcutoff2))
322 /* Compute parameters for interactions between i and j atoms */
323 qq10 = _mm256_mul_pd(iq1,jq0);
325 /* REACTION-FIELD ELECTROSTATICS */
326 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
327 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
329 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
331 /* Update potential sum for this i atom from the interaction with this j atom. */
332 velec = _mm256_and_pd(velec,cutoff_mask);
333 velecsum = _mm256_add_pd(velecsum,velec);
337 fscal = _mm256_and_pd(fscal,cutoff_mask);
339 /* Calculate temporary vectorial force */
340 tx = _mm256_mul_pd(fscal,dx10);
341 ty = _mm256_mul_pd(fscal,dy10);
342 tz = _mm256_mul_pd(fscal,dz10);
344 /* Update vectorial force */
345 fix1 = _mm256_add_pd(fix1,tx);
346 fiy1 = _mm256_add_pd(fiy1,ty);
347 fiz1 = _mm256_add_pd(fiz1,tz);
349 fjx0 = _mm256_add_pd(fjx0,tx);
350 fjy0 = _mm256_add_pd(fjy0,ty);
351 fjz0 = _mm256_add_pd(fjz0,tz);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 if (gmx_mm256_any_lt(rsq20,rcutoff2))
362 /* Compute parameters for interactions between i and j atoms */
363 qq20 = _mm256_mul_pd(iq2,jq0);
365 /* REACTION-FIELD ELECTROSTATICS */
366 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
367 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
369 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velec = _mm256_and_pd(velec,cutoff_mask);
373 velecsum = _mm256_add_pd(velecsum,velec);
377 fscal = _mm256_and_pd(fscal,cutoff_mask);
379 /* Calculate temporary vectorial force */
380 tx = _mm256_mul_pd(fscal,dx20);
381 ty = _mm256_mul_pd(fscal,dy20);
382 tz = _mm256_mul_pd(fscal,dz20);
384 /* Update vectorial force */
385 fix2 = _mm256_add_pd(fix2,tx);
386 fiy2 = _mm256_add_pd(fiy2,ty);
387 fiz2 = _mm256_add_pd(fiz2,tz);
389 fjx0 = _mm256_add_pd(fjx0,tx);
390 fjy0 = _mm256_add_pd(fjy0,ty);
391 fjz0 = _mm256_add_pd(fjz0,tz);
395 /**************************
396 * CALCULATE INTERACTIONS *
397 **************************/
399 if (gmx_mm256_any_lt(rsq30,rcutoff2))
402 /* Compute parameters for interactions between i and j atoms */
403 qq30 = _mm256_mul_pd(iq3,jq0);
405 /* REACTION-FIELD ELECTROSTATICS */
406 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
407 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
409 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velec = _mm256_and_pd(velec,cutoff_mask);
413 velecsum = _mm256_add_pd(velecsum,velec);
417 fscal = _mm256_and_pd(fscal,cutoff_mask);
419 /* Calculate temporary vectorial force */
420 tx = _mm256_mul_pd(fscal,dx30);
421 ty = _mm256_mul_pd(fscal,dy30);
422 tz = _mm256_mul_pd(fscal,dz30);
424 /* Update vectorial force */
425 fix3 = _mm256_add_pd(fix3,tx);
426 fiy3 = _mm256_add_pd(fiy3,ty);
427 fiz3 = _mm256_add_pd(fiz3,tz);
429 fjx0 = _mm256_add_pd(fjx0,tx);
430 fjy0 = _mm256_add_pd(fjy0,ty);
431 fjz0 = _mm256_add_pd(fjz0,tz);
435 fjptrA = f+j_coord_offsetA;
436 fjptrB = f+j_coord_offsetB;
437 fjptrC = f+j_coord_offsetC;
438 fjptrD = f+j_coord_offsetD;
440 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
442 /* Inner loop uses 170 flops */
448 /* Get j neighbor index, and coordinate index */
449 jnrlistA = jjnr[jidx];
450 jnrlistB = jjnr[jidx+1];
451 jnrlistC = jjnr[jidx+2];
452 jnrlistD = jjnr[jidx+3];
453 /* Sign of each element will be negative for non-real atoms.
454 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
455 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
457 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
459 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
460 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
461 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
463 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
464 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
465 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
466 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
467 j_coord_offsetA = DIM*jnrA;
468 j_coord_offsetB = DIM*jnrB;
469 j_coord_offsetC = DIM*jnrC;
470 j_coord_offsetD = DIM*jnrD;
472 /* load j atom coordinates */
473 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
474 x+j_coord_offsetC,x+j_coord_offsetD,
477 /* Calculate displacement vector */
478 dx00 = _mm256_sub_pd(ix0,jx0);
479 dy00 = _mm256_sub_pd(iy0,jy0);
480 dz00 = _mm256_sub_pd(iz0,jz0);
481 dx10 = _mm256_sub_pd(ix1,jx0);
482 dy10 = _mm256_sub_pd(iy1,jy0);
483 dz10 = _mm256_sub_pd(iz1,jz0);
484 dx20 = _mm256_sub_pd(ix2,jx0);
485 dy20 = _mm256_sub_pd(iy2,jy0);
486 dz20 = _mm256_sub_pd(iz2,jz0);
487 dx30 = _mm256_sub_pd(ix3,jx0);
488 dy30 = _mm256_sub_pd(iy3,jy0);
489 dz30 = _mm256_sub_pd(iz3,jz0);
491 /* Calculate squared distance and things based on it */
492 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
493 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
494 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
495 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
497 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
498 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
499 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
500 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
502 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
503 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
504 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
505 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
507 /* Load parameters for j particles */
508 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
509 charge+jnrC+0,charge+jnrD+0);
510 vdwjidx0A = 2*vdwtype[jnrA+0];
511 vdwjidx0B = 2*vdwtype[jnrB+0];
512 vdwjidx0C = 2*vdwtype[jnrC+0];
513 vdwjidx0D = 2*vdwtype[jnrD+0];
515 fjx0 = _mm256_setzero_pd();
516 fjy0 = _mm256_setzero_pd();
517 fjz0 = _mm256_setzero_pd();
519 /**************************
520 * CALCULATE INTERACTIONS *
521 **************************/
523 if (gmx_mm256_any_lt(rsq00,rcutoff2))
526 r00 = _mm256_mul_pd(rsq00,rinv00);
527 r00 = _mm256_andnot_pd(dummy_mask,r00);
529 /* Compute parameters for interactions between i and j atoms */
530 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
531 vdwioffsetptr0+vdwjidx0B,
532 vdwioffsetptr0+vdwjidx0C,
533 vdwioffsetptr0+vdwjidx0D,
536 /* LENNARD-JONES DISPERSION/REPULSION */
538 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
539 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
540 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
541 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
542 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
544 d = _mm256_sub_pd(r00,rswitch);
545 d = _mm256_max_pd(d,_mm256_setzero_pd());
546 d2 = _mm256_mul_pd(d,d);
547 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)))))));
549 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
551 /* Evaluate switch function */
552 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
553 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
554 vvdw = _mm256_mul_pd(vvdw,sw);
555 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
559 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
560 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
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,dx00);
570 ty = _mm256_mul_pd(fscal,dy00);
571 tz = _mm256_mul_pd(fscal,dz00);
573 /* Update vectorial force */
574 fix0 = _mm256_add_pd(fix0,tx);
575 fiy0 = _mm256_add_pd(fiy0,ty);
576 fiz0 = _mm256_add_pd(fiz0,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(rsq10,rcutoff2))
591 /* Compute parameters for interactions between i and j atoms */
592 qq10 = _mm256_mul_pd(iq1,jq0);
594 /* REACTION-FIELD ELECTROSTATICS */
595 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
596 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
598 cutoff_mask = _mm256_cmp_pd(rsq10,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,dx10);
613 ty = _mm256_mul_pd(fscal,dy10);
614 tz = _mm256_mul_pd(fscal,dz10);
616 /* Update vectorial force */
617 fix1 = _mm256_add_pd(fix1,tx);
618 fiy1 = _mm256_add_pd(fiy1,ty);
619 fiz1 = _mm256_add_pd(fiz1,tz);
621 fjx0 = _mm256_add_pd(fjx0,tx);
622 fjy0 = _mm256_add_pd(fjy0,ty);
623 fjz0 = _mm256_add_pd(fjz0,tz);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 if (gmx_mm256_any_lt(rsq20,rcutoff2))
634 /* Compute parameters for interactions between i and j atoms */
635 qq20 = _mm256_mul_pd(iq2,jq0);
637 /* REACTION-FIELD ELECTROSTATICS */
638 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
639 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
641 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
643 /* Update potential sum for this i atom from the interaction with this j atom. */
644 velec = _mm256_and_pd(velec,cutoff_mask);
645 velec = _mm256_andnot_pd(dummy_mask,velec);
646 velecsum = _mm256_add_pd(velecsum,velec);
650 fscal = _mm256_and_pd(fscal,cutoff_mask);
652 fscal = _mm256_andnot_pd(dummy_mask,fscal);
654 /* Calculate temporary vectorial force */
655 tx = _mm256_mul_pd(fscal,dx20);
656 ty = _mm256_mul_pd(fscal,dy20);
657 tz = _mm256_mul_pd(fscal,dz20);
659 /* Update vectorial force */
660 fix2 = _mm256_add_pd(fix2,tx);
661 fiy2 = _mm256_add_pd(fiy2,ty);
662 fiz2 = _mm256_add_pd(fiz2,tz);
664 fjx0 = _mm256_add_pd(fjx0,tx);
665 fjy0 = _mm256_add_pd(fjy0,ty);
666 fjz0 = _mm256_add_pd(fjz0,tz);
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 if (gmx_mm256_any_lt(rsq30,rcutoff2))
677 /* Compute parameters for interactions between i and j atoms */
678 qq30 = _mm256_mul_pd(iq3,jq0);
680 /* REACTION-FIELD ELECTROSTATICS */
681 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_add_pd(rinv30,_mm256_mul_pd(krf,rsq30)),crf));
682 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
684 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
686 /* Update potential sum for this i atom from the interaction with this j atom. */
687 velec = _mm256_and_pd(velec,cutoff_mask);
688 velec = _mm256_andnot_pd(dummy_mask,velec);
689 velecsum = _mm256_add_pd(velecsum,velec);
693 fscal = _mm256_and_pd(fscal,cutoff_mask);
695 fscal = _mm256_andnot_pd(dummy_mask,fscal);
697 /* Calculate temporary vectorial force */
698 tx = _mm256_mul_pd(fscal,dx30);
699 ty = _mm256_mul_pd(fscal,dy30);
700 tz = _mm256_mul_pd(fscal,dz30);
702 /* Update vectorial force */
703 fix3 = _mm256_add_pd(fix3,tx);
704 fiy3 = _mm256_add_pd(fiy3,ty);
705 fiz3 = _mm256_add_pd(fiz3,tz);
707 fjx0 = _mm256_add_pd(fjx0,tx);
708 fjy0 = _mm256_add_pd(fjy0,ty);
709 fjz0 = _mm256_add_pd(fjz0,tz);
713 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
714 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
715 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
716 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
718 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
720 /* Inner loop uses 171 flops */
723 /* End of innermost loop */
725 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
726 f+i_coord_offset,fshift+i_shift_offset);
729 /* Update potential energies */
730 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
731 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
733 /* Increment number of inner iterations */
734 inneriter += j_index_end - j_index_start;
736 /* Outer loop uses 26 flops */
739 /* Increment number of outer iterations */
742 /* Update outer/inner flops */
744 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*171);
747 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_256_double
748 * Electrostatics interaction: ReactionField
749 * VdW interaction: LennardJones
750 * Geometry: Water4-Particle
751 * Calculate force/pot: Force
754 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_256_double
755 (t_nblist * gmx_restrict nlist,
756 rvec * gmx_restrict xx,
757 rvec * gmx_restrict ff,
758 t_forcerec * gmx_restrict fr,
759 t_mdatoms * gmx_restrict mdatoms,
760 nb_kernel_data_t * gmx_restrict kernel_data,
761 t_nrnb * gmx_restrict nrnb)
763 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
764 * just 0 for non-waters.
765 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
766 * jnr indices corresponding to data put in the four positions in the SIMD register.
768 int i_shift_offset,i_coord_offset,outeriter,inneriter;
769 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
770 int jnrA,jnrB,jnrC,jnrD;
771 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
772 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
773 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
774 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
776 real *shiftvec,*fshift,*x,*f;
777 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
779 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
780 real * vdwioffsetptr0;
781 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
782 real * vdwioffsetptr1;
783 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
784 real * vdwioffsetptr2;
785 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
786 real * vdwioffsetptr3;
787 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
788 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
789 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
790 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
791 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
792 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
793 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
794 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
797 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
800 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
801 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
802 __m256d rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
803 real rswitch_scalar,d_scalar;
804 __m256d dummy_mask,cutoff_mask;
805 __m128 tmpmask0,tmpmask1;
806 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
807 __m256d one = _mm256_set1_pd(1.0);
808 __m256d two = _mm256_set1_pd(2.0);
814 jindex = nlist->jindex;
816 shiftidx = nlist->shift;
818 shiftvec = fr->shift_vec[0];
819 fshift = fr->fshift[0];
820 facel = _mm256_set1_pd(fr->epsfac);
821 charge = mdatoms->chargeA;
822 krf = _mm256_set1_pd(fr->ic->k_rf);
823 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
824 crf = _mm256_set1_pd(fr->ic->c_rf);
825 nvdwtype = fr->ntype;
827 vdwtype = mdatoms->typeA;
829 /* Setup water-specific parameters */
830 inr = nlist->iinr[0];
831 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
832 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
833 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
834 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
836 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
837 rcutoff_scalar = fr->rcoulomb;
838 rcutoff = _mm256_set1_pd(rcutoff_scalar);
839 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
841 rswitch_scalar = fr->rvdw_switch;
842 rswitch = _mm256_set1_pd(rswitch_scalar);
843 /* Setup switch parameters */
844 d_scalar = rcutoff_scalar-rswitch_scalar;
845 d = _mm256_set1_pd(d_scalar);
846 swV3 = _mm256_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
847 swV4 = _mm256_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
848 swV5 = _mm256_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
849 swF2 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
850 swF3 = _mm256_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
851 swF4 = _mm256_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
853 /* Avoid stupid compiler warnings */
854 jnrA = jnrB = jnrC = jnrD = 0;
863 for(iidx=0;iidx<4*DIM;iidx++)
868 /* Start outer loop over neighborlists */
869 for(iidx=0; iidx<nri; iidx++)
871 /* Load shift vector for this list */
872 i_shift_offset = DIM*shiftidx[iidx];
874 /* Load limits for loop over neighbors */
875 j_index_start = jindex[iidx];
876 j_index_end = jindex[iidx+1];
878 /* Get outer coordinate index */
880 i_coord_offset = DIM*inr;
882 /* Load i particle coords and add shift vector */
883 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
884 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
886 fix0 = _mm256_setzero_pd();
887 fiy0 = _mm256_setzero_pd();
888 fiz0 = _mm256_setzero_pd();
889 fix1 = _mm256_setzero_pd();
890 fiy1 = _mm256_setzero_pd();
891 fiz1 = _mm256_setzero_pd();
892 fix2 = _mm256_setzero_pd();
893 fiy2 = _mm256_setzero_pd();
894 fiz2 = _mm256_setzero_pd();
895 fix3 = _mm256_setzero_pd();
896 fiy3 = _mm256_setzero_pd();
897 fiz3 = _mm256_setzero_pd();
899 /* Start inner kernel loop */
900 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
903 /* Get j neighbor index, and coordinate index */
908 j_coord_offsetA = DIM*jnrA;
909 j_coord_offsetB = DIM*jnrB;
910 j_coord_offsetC = DIM*jnrC;
911 j_coord_offsetD = DIM*jnrD;
913 /* load j atom coordinates */
914 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
915 x+j_coord_offsetC,x+j_coord_offsetD,
918 /* Calculate displacement vector */
919 dx00 = _mm256_sub_pd(ix0,jx0);
920 dy00 = _mm256_sub_pd(iy0,jy0);
921 dz00 = _mm256_sub_pd(iz0,jz0);
922 dx10 = _mm256_sub_pd(ix1,jx0);
923 dy10 = _mm256_sub_pd(iy1,jy0);
924 dz10 = _mm256_sub_pd(iz1,jz0);
925 dx20 = _mm256_sub_pd(ix2,jx0);
926 dy20 = _mm256_sub_pd(iy2,jy0);
927 dz20 = _mm256_sub_pd(iz2,jz0);
928 dx30 = _mm256_sub_pd(ix3,jx0);
929 dy30 = _mm256_sub_pd(iy3,jy0);
930 dz30 = _mm256_sub_pd(iz3,jz0);
932 /* Calculate squared distance and things based on it */
933 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
934 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
935 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
936 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
938 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
939 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
940 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
941 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
943 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
944 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
945 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
946 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
948 /* Load parameters for j particles */
949 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
950 charge+jnrC+0,charge+jnrD+0);
951 vdwjidx0A = 2*vdwtype[jnrA+0];
952 vdwjidx0B = 2*vdwtype[jnrB+0];
953 vdwjidx0C = 2*vdwtype[jnrC+0];
954 vdwjidx0D = 2*vdwtype[jnrD+0];
956 fjx0 = _mm256_setzero_pd();
957 fjy0 = _mm256_setzero_pd();
958 fjz0 = _mm256_setzero_pd();
960 /**************************
961 * CALCULATE INTERACTIONS *
962 **************************/
964 if (gmx_mm256_any_lt(rsq00,rcutoff2))
967 r00 = _mm256_mul_pd(rsq00,rinv00);
969 /* Compute parameters for interactions between i and j atoms */
970 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
971 vdwioffsetptr0+vdwjidx0B,
972 vdwioffsetptr0+vdwjidx0C,
973 vdwioffsetptr0+vdwjidx0D,
976 /* LENNARD-JONES DISPERSION/REPULSION */
978 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
979 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
980 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
981 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
982 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
984 d = _mm256_sub_pd(r00,rswitch);
985 d = _mm256_max_pd(d,_mm256_setzero_pd());
986 d2 = _mm256_mul_pd(d,d);
987 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)))))));
989 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
991 /* Evaluate switch function */
992 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
993 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
994 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
998 fscal = _mm256_and_pd(fscal,cutoff_mask);
1000 /* Calculate temporary vectorial force */
1001 tx = _mm256_mul_pd(fscal,dx00);
1002 ty = _mm256_mul_pd(fscal,dy00);
1003 tz = _mm256_mul_pd(fscal,dz00);
1005 /* Update vectorial force */
1006 fix0 = _mm256_add_pd(fix0,tx);
1007 fiy0 = _mm256_add_pd(fiy0,ty);
1008 fiz0 = _mm256_add_pd(fiz0,tz);
1010 fjx0 = _mm256_add_pd(fjx0,tx);
1011 fjy0 = _mm256_add_pd(fjy0,ty);
1012 fjz0 = _mm256_add_pd(fjz0,tz);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1023 /* Compute parameters for interactions between i and j atoms */
1024 qq10 = _mm256_mul_pd(iq1,jq0);
1026 /* REACTION-FIELD ELECTROSTATICS */
1027 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1029 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1033 fscal = _mm256_and_pd(fscal,cutoff_mask);
1035 /* Calculate temporary vectorial force */
1036 tx = _mm256_mul_pd(fscal,dx10);
1037 ty = _mm256_mul_pd(fscal,dy10);
1038 tz = _mm256_mul_pd(fscal,dz10);
1040 /* Update vectorial force */
1041 fix1 = _mm256_add_pd(fix1,tx);
1042 fiy1 = _mm256_add_pd(fiy1,ty);
1043 fiz1 = _mm256_add_pd(fiz1,tz);
1045 fjx0 = _mm256_add_pd(fjx0,tx);
1046 fjy0 = _mm256_add_pd(fjy0,ty);
1047 fjz0 = _mm256_add_pd(fjz0,tz);
1051 /**************************
1052 * CALCULATE INTERACTIONS *
1053 **************************/
1055 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1058 /* Compute parameters for interactions between i and j atoms */
1059 qq20 = _mm256_mul_pd(iq2,jq0);
1061 /* REACTION-FIELD ELECTROSTATICS */
1062 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1064 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1068 fscal = _mm256_and_pd(fscal,cutoff_mask);
1070 /* Calculate temporary vectorial force */
1071 tx = _mm256_mul_pd(fscal,dx20);
1072 ty = _mm256_mul_pd(fscal,dy20);
1073 tz = _mm256_mul_pd(fscal,dz20);
1075 /* Update vectorial force */
1076 fix2 = _mm256_add_pd(fix2,tx);
1077 fiy2 = _mm256_add_pd(fiy2,ty);
1078 fiz2 = _mm256_add_pd(fiz2,tz);
1080 fjx0 = _mm256_add_pd(fjx0,tx);
1081 fjy0 = _mm256_add_pd(fjy0,ty);
1082 fjz0 = _mm256_add_pd(fjz0,tz);
1086 /**************************
1087 * CALCULATE INTERACTIONS *
1088 **************************/
1090 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1093 /* Compute parameters for interactions between i and j atoms */
1094 qq30 = _mm256_mul_pd(iq3,jq0);
1096 /* REACTION-FIELD ELECTROSTATICS */
1097 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1099 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1103 fscal = _mm256_and_pd(fscal,cutoff_mask);
1105 /* Calculate temporary vectorial force */
1106 tx = _mm256_mul_pd(fscal,dx30);
1107 ty = _mm256_mul_pd(fscal,dy30);
1108 tz = _mm256_mul_pd(fscal,dz30);
1110 /* Update vectorial force */
1111 fix3 = _mm256_add_pd(fix3,tx);
1112 fiy3 = _mm256_add_pd(fiy3,ty);
1113 fiz3 = _mm256_add_pd(fiz3,tz);
1115 fjx0 = _mm256_add_pd(fjx0,tx);
1116 fjy0 = _mm256_add_pd(fjy0,ty);
1117 fjz0 = _mm256_add_pd(fjz0,tz);
1121 fjptrA = f+j_coord_offsetA;
1122 fjptrB = f+j_coord_offsetB;
1123 fjptrC = f+j_coord_offsetC;
1124 fjptrD = f+j_coord_offsetD;
1126 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1128 /* Inner loop uses 149 flops */
1131 if(jidx<j_index_end)
1134 /* Get j neighbor index, and coordinate index */
1135 jnrlistA = jjnr[jidx];
1136 jnrlistB = jjnr[jidx+1];
1137 jnrlistC = jjnr[jidx+2];
1138 jnrlistD = jjnr[jidx+3];
1139 /* Sign of each element will be negative for non-real atoms.
1140 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1141 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1143 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1145 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1146 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1147 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1149 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1150 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1151 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1152 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1153 j_coord_offsetA = DIM*jnrA;
1154 j_coord_offsetB = DIM*jnrB;
1155 j_coord_offsetC = DIM*jnrC;
1156 j_coord_offsetD = DIM*jnrD;
1158 /* load j atom coordinates */
1159 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1160 x+j_coord_offsetC,x+j_coord_offsetD,
1163 /* Calculate displacement vector */
1164 dx00 = _mm256_sub_pd(ix0,jx0);
1165 dy00 = _mm256_sub_pd(iy0,jy0);
1166 dz00 = _mm256_sub_pd(iz0,jz0);
1167 dx10 = _mm256_sub_pd(ix1,jx0);
1168 dy10 = _mm256_sub_pd(iy1,jy0);
1169 dz10 = _mm256_sub_pd(iz1,jz0);
1170 dx20 = _mm256_sub_pd(ix2,jx0);
1171 dy20 = _mm256_sub_pd(iy2,jy0);
1172 dz20 = _mm256_sub_pd(iz2,jz0);
1173 dx30 = _mm256_sub_pd(ix3,jx0);
1174 dy30 = _mm256_sub_pd(iy3,jy0);
1175 dz30 = _mm256_sub_pd(iz3,jz0);
1177 /* Calculate squared distance and things based on it */
1178 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1179 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1180 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1181 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1183 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1184 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1185 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1186 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1188 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1189 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1190 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1191 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1193 /* Load parameters for j particles */
1194 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1195 charge+jnrC+0,charge+jnrD+0);
1196 vdwjidx0A = 2*vdwtype[jnrA+0];
1197 vdwjidx0B = 2*vdwtype[jnrB+0];
1198 vdwjidx0C = 2*vdwtype[jnrC+0];
1199 vdwjidx0D = 2*vdwtype[jnrD+0];
1201 fjx0 = _mm256_setzero_pd();
1202 fjy0 = _mm256_setzero_pd();
1203 fjz0 = _mm256_setzero_pd();
1205 /**************************
1206 * CALCULATE INTERACTIONS *
1207 **************************/
1209 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1212 r00 = _mm256_mul_pd(rsq00,rinv00);
1213 r00 = _mm256_andnot_pd(dummy_mask,r00);
1215 /* Compute parameters for interactions between i and j atoms */
1216 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1217 vdwioffsetptr0+vdwjidx0B,
1218 vdwioffsetptr0+vdwjidx0C,
1219 vdwioffsetptr0+vdwjidx0D,
1222 /* LENNARD-JONES DISPERSION/REPULSION */
1224 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1225 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
1226 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
1227 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
1228 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
1230 d = _mm256_sub_pd(r00,rswitch);
1231 d = _mm256_max_pd(d,_mm256_setzero_pd());
1232 d2 = _mm256_mul_pd(d,d);
1233 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)))))));
1235 dsw = _mm256_mul_pd(d2,_mm256_add_pd(swF2,_mm256_mul_pd(d,_mm256_add_pd(swF3,_mm256_mul_pd(d,swF4)))));
1237 /* Evaluate switch function */
1238 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1239 fvdw = _mm256_sub_pd( _mm256_mul_pd(fvdw,sw) , _mm256_mul_pd(rinv00,_mm256_mul_pd(vvdw,dsw)) );
1240 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1244 fscal = _mm256_and_pd(fscal,cutoff_mask);
1246 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1248 /* Calculate temporary vectorial force */
1249 tx = _mm256_mul_pd(fscal,dx00);
1250 ty = _mm256_mul_pd(fscal,dy00);
1251 tz = _mm256_mul_pd(fscal,dz00);
1253 /* Update vectorial force */
1254 fix0 = _mm256_add_pd(fix0,tx);
1255 fiy0 = _mm256_add_pd(fiy0,ty);
1256 fiz0 = _mm256_add_pd(fiz0,tz);
1258 fjx0 = _mm256_add_pd(fjx0,tx);
1259 fjy0 = _mm256_add_pd(fjy0,ty);
1260 fjz0 = _mm256_add_pd(fjz0,tz);
1264 /**************************
1265 * CALCULATE INTERACTIONS *
1266 **************************/
1268 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1271 /* Compute parameters for interactions between i and j atoms */
1272 qq10 = _mm256_mul_pd(iq1,jq0);
1274 /* REACTION-FIELD ELECTROSTATICS */
1275 felec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1277 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1281 fscal = _mm256_and_pd(fscal,cutoff_mask);
1283 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1285 /* Calculate temporary vectorial force */
1286 tx = _mm256_mul_pd(fscal,dx10);
1287 ty = _mm256_mul_pd(fscal,dy10);
1288 tz = _mm256_mul_pd(fscal,dz10);
1290 /* Update vectorial force */
1291 fix1 = _mm256_add_pd(fix1,tx);
1292 fiy1 = _mm256_add_pd(fiy1,ty);
1293 fiz1 = _mm256_add_pd(fiz1,tz);
1295 fjx0 = _mm256_add_pd(fjx0,tx);
1296 fjy0 = _mm256_add_pd(fjy0,ty);
1297 fjz0 = _mm256_add_pd(fjz0,tz);
1301 /**************************
1302 * CALCULATE INTERACTIONS *
1303 **************************/
1305 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1308 /* Compute parameters for interactions between i and j atoms */
1309 qq20 = _mm256_mul_pd(iq2,jq0);
1311 /* REACTION-FIELD ELECTROSTATICS */
1312 felec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1314 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1318 fscal = _mm256_and_pd(fscal,cutoff_mask);
1320 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1322 /* Calculate temporary vectorial force */
1323 tx = _mm256_mul_pd(fscal,dx20);
1324 ty = _mm256_mul_pd(fscal,dy20);
1325 tz = _mm256_mul_pd(fscal,dz20);
1327 /* Update vectorial force */
1328 fix2 = _mm256_add_pd(fix2,tx);
1329 fiy2 = _mm256_add_pd(fiy2,ty);
1330 fiz2 = _mm256_add_pd(fiz2,tz);
1332 fjx0 = _mm256_add_pd(fjx0,tx);
1333 fjy0 = _mm256_add_pd(fjy0,ty);
1334 fjz0 = _mm256_add_pd(fjz0,tz);
1338 /**************************
1339 * CALCULATE INTERACTIONS *
1340 **************************/
1342 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1345 /* Compute parameters for interactions between i and j atoms */
1346 qq30 = _mm256_mul_pd(iq3,jq0);
1348 /* REACTION-FIELD ELECTROSTATICS */
1349 felec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_mul_pd(rinv30,rinvsq30),krf2));
1351 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1355 fscal = _mm256_and_pd(fscal,cutoff_mask);
1357 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1359 /* Calculate temporary vectorial force */
1360 tx = _mm256_mul_pd(fscal,dx30);
1361 ty = _mm256_mul_pd(fscal,dy30);
1362 tz = _mm256_mul_pd(fscal,dz30);
1364 /* Update vectorial force */
1365 fix3 = _mm256_add_pd(fix3,tx);
1366 fiy3 = _mm256_add_pd(fiy3,ty);
1367 fiz3 = _mm256_add_pd(fiz3,tz);
1369 fjx0 = _mm256_add_pd(fjx0,tx);
1370 fjy0 = _mm256_add_pd(fjy0,ty);
1371 fjz0 = _mm256_add_pd(fjz0,tz);
1375 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1376 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1377 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1378 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1380 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1382 /* Inner loop uses 150 flops */
1385 /* End of innermost loop */
1387 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1388 f+i_coord_offset,fshift+i_shift_offset);
1390 /* Increment number of inner iterations */
1391 inneriter += j_index_end - j_index_start;
1393 /* Outer loop uses 24 flops */
1396 /* Increment number of outer iterations */
1399 /* Update outer/inner flops */
1401 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);