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_ElecRFCut_VdwLJSw_GeomW3P1_VF_avx_256_single
38 * Electrostatics interaction: ReactionField
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecRFCut_VdwLJSw_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 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
92 real rswitch_scalar,d_scalar;
93 __m256 dummy_mask,cutoff_mask;
94 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
95 __m256 one = _mm256_set1_ps(1.0);
96 __m256 two = _mm256_set1_ps(2.0);
102 jindex = nlist->jindex;
104 shiftidx = nlist->shift;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = _mm256_set1_ps(fr->epsfac);
109 charge = mdatoms->chargeA;
110 krf = _mm256_set1_ps(fr->ic->k_rf);
111 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
112 crf = _mm256_set1_ps(fr->ic->c_rf);
113 nvdwtype = fr->ntype;
115 vdwtype = mdatoms->typeA;
117 /* Setup water-specific parameters */
118 inr = nlist->iinr[0];
119 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
120 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
121 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
122 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
124 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
125 rcutoff_scalar = fr->rcoulomb;
126 rcutoff = _mm256_set1_ps(rcutoff_scalar);
127 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
129 rswitch_scalar = fr->rvdw_switch;
130 rswitch = _mm256_set1_ps(rswitch_scalar);
131 /* Setup switch parameters */
132 d_scalar = rcutoff_scalar-rswitch_scalar;
133 d = _mm256_set1_ps(d_scalar);
134 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
135 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
136 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
137 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
138 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
139 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
141 /* Avoid stupid compiler warnings */
142 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm256_setzero_ps();
179 fiy0 = _mm256_setzero_ps();
180 fiz0 = _mm256_setzero_ps();
181 fix1 = _mm256_setzero_ps();
182 fiy1 = _mm256_setzero_ps();
183 fiz1 = _mm256_setzero_ps();
184 fix2 = _mm256_setzero_ps();
185 fiy2 = _mm256_setzero_ps();
186 fiz2 = _mm256_setzero_ps();
188 /* Reset potential sums */
189 velecsum = _mm256_setzero_ps();
190 vvdwsum = _mm256_setzero_ps();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
196 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
209 j_coord_offsetE = DIM*jnrE;
210 j_coord_offsetF = DIM*jnrF;
211 j_coord_offsetG = DIM*jnrG;
212 j_coord_offsetH = DIM*jnrH;
214 /* load j atom coordinates */
215 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
217 x+j_coord_offsetE,x+j_coord_offsetF,
218 x+j_coord_offsetG,x+j_coord_offsetH,
221 /* Calculate displacement vector */
222 dx00 = _mm256_sub_ps(ix0,jx0);
223 dy00 = _mm256_sub_ps(iy0,jy0);
224 dz00 = _mm256_sub_ps(iz0,jz0);
225 dx10 = _mm256_sub_ps(ix1,jx0);
226 dy10 = _mm256_sub_ps(iy1,jy0);
227 dz10 = _mm256_sub_ps(iz1,jz0);
228 dx20 = _mm256_sub_ps(ix2,jx0);
229 dy20 = _mm256_sub_ps(iy2,jy0);
230 dz20 = _mm256_sub_ps(iz2,jz0);
232 /* Calculate squared distance and things based on it */
233 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
234 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
235 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
237 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
238 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
239 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
241 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
242 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
243 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
245 /* Load parameters for j particles */
246 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
247 charge+jnrC+0,charge+jnrD+0,
248 charge+jnrE+0,charge+jnrF+0,
249 charge+jnrG+0,charge+jnrH+0);
250 vdwjidx0A = 2*vdwtype[jnrA+0];
251 vdwjidx0B = 2*vdwtype[jnrB+0];
252 vdwjidx0C = 2*vdwtype[jnrC+0];
253 vdwjidx0D = 2*vdwtype[jnrD+0];
254 vdwjidx0E = 2*vdwtype[jnrE+0];
255 vdwjidx0F = 2*vdwtype[jnrF+0];
256 vdwjidx0G = 2*vdwtype[jnrG+0];
257 vdwjidx0H = 2*vdwtype[jnrH+0];
259 fjx0 = _mm256_setzero_ps();
260 fjy0 = _mm256_setzero_ps();
261 fjz0 = _mm256_setzero_ps();
263 /**************************
264 * CALCULATE INTERACTIONS *
265 **************************/
267 if (gmx_mm256_any_lt(rsq00,rcutoff2))
270 r00 = _mm256_mul_ps(rsq00,rinv00);
272 /* Compute parameters for interactions between i and j atoms */
273 qq00 = _mm256_mul_ps(iq0,jq0);
274 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
275 vdwioffsetptr0+vdwjidx0B,
276 vdwioffsetptr0+vdwjidx0C,
277 vdwioffsetptr0+vdwjidx0D,
278 vdwioffsetptr0+vdwjidx0E,
279 vdwioffsetptr0+vdwjidx0F,
280 vdwioffsetptr0+vdwjidx0G,
281 vdwioffsetptr0+vdwjidx0H,
284 /* REACTION-FIELD ELECTROSTATICS */
285 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
286 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
288 /* LENNARD-JONES DISPERSION/REPULSION */
290 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
291 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
292 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
293 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
294 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
296 d = _mm256_sub_ps(r00,rswitch);
297 d = _mm256_max_ps(d,_mm256_setzero_ps());
298 d2 = _mm256_mul_ps(d,d);
299 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
301 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
303 /* Evaluate switch function */
304 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
305 fvdw = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
306 vvdw = _mm256_mul_ps(vvdw,sw);
307 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
309 /* Update potential sum for this i atom from the interaction with this j atom. */
310 velec = _mm256_and_ps(velec,cutoff_mask);
311 velecsum = _mm256_add_ps(velecsum,velec);
312 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
313 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
315 fscal = _mm256_add_ps(felec,fvdw);
317 fscal = _mm256_and_ps(fscal,cutoff_mask);
319 /* Calculate temporary vectorial force */
320 tx = _mm256_mul_ps(fscal,dx00);
321 ty = _mm256_mul_ps(fscal,dy00);
322 tz = _mm256_mul_ps(fscal,dz00);
324 /* Update vectorial force */
325 fix0 = _mm256_add_ps(fix0,tx);
326 fiy0 = _mm256_add_ps(fiy0,ty);
327 fiz0 = _mm256_add_ps(fiz0,tz);
329 fjx0 = _mm256_add_ps(fjx0,tx);
330 fjy0 = _mm256_add_ps(fjy0,ty);
331 fjz0 = _mm256_add_ps(fjz0,tz);
335 /**************************
336 * CALCULATE INTERACTIONS *
337 **************************/
339 if (gmx_mm256_any_lt(rsq10,rcutoff2))
342 /* Compute parameters for interactions between i and j atoms */
343 qq10 = _mm256_mul_ps(iq1,jq0);
345 /* REACTION-FIELD ELECTROSTATICS */
346 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
347 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
349 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velec = _mm256_and_ps(velec,cutoff_mask);
353 velecsum = _mm256_add_ps(velecsum,velec);
357 fscal = _mm256_and_ps(fscal,cutoff_mask);
359 /* Calculate temporary vectorial force */
360 tx = _mm256_mul_ps(fscal,dx10);
361 ty = _mm256_mul_ps(fscal,dy10);
362 tz = _mm256_mul_ps(fscal,dz10);
364 /* Update vectorial force */
365 fix1 = _mm256_add_ps(fix1,tx);
366 fiy1 = _mm256_add_ps(fiy1,ty);
367 fiz1 = _mm256_add_ps(fiz1,tz);
369 fjx0 = _mm256_add_ps(fjx0,tx);
370 fjy0 = _mm256_add_ps(fjy0,ty);
371 fjz0 = _mm256_add_ps(fjz0,tz);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 if (gmx_mm256_any_lt(rsq20,rcutoff2))
382 /* Compute parameters for interactions between i and j atoms */
383 qq20 = _mm256_mul_ps(iq2,jq0);
385 /* REACTION-FIELD ELECTROSTATICS */
386 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
387 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
389 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velec = _mm256_and_ps(velec,cutoff_mask);
393 velecsum = _mm256_add_ps(velecsum,velec);
397 fscal = _mm256_and_ps(fscal,cutoff_mask);
399 /* Calculate temporary vectorial force */
400 tx = _mm256_mul_ps(fscal,dx20);
401 ty = _mm256_mul_ps(fscal,dy20);
402 tz = _mm256_mul_ps(fscal,dz20);
404 /* Update vectorial force */
405 fix2 = _mm256_add_ps(fix2,tx);
406 fiy2 = _mm256_add_ps(fiy2,ty);
407 fiz2 = _mm256_add_ps(fiz2,tz);
409 fjx0 = _mm256_add_ps(fjx0,tx);
410 fjy0 = _mm256_add_ps(fjy0,ty);
411 fjz0 = _mm256_add_ps(fjz0,tz);
415 fjptrA = f+j_coord_offsetA;
416 fjptrB = f+j_coord_offsetB;
417 fjptrC = f+j_coord_offsetC;
418 fjptrD = f+j_coord_offsetD;
419 fjptrE = f+j_coord_offsetE;
420 fjptrF = f+j_coord_offsetF;
421 fjptrG = f+j_coord_offsetG;
422 fjptrH = f+j_coord_offsetH;
424 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
426 /* Inner loop uses 145 flops */
432 /* Get j neighbor index, and coordinate index */
433 jnrlistA = jjnr[jidx];
434 jnrlistB = jjnr[jidx+1];
435 jnrlistC = jjnr[jidx+2];
436 jnrlistD = jjnr[jidx+3];
437 jnrlistE = jjnr[jidx+4];
438 jnrlistF = jjnr[jidx+5];
439 jnrlistG = jjnr[jidx+6];
440 jnrlistH = jjnr[jidx+7];
441 /* Sign of each element will be negative for non-real atoms.
442 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
443 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
445 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
446 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
448 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
449 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
450 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
451 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
452 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
453 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
454 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
455 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
456 j_coord_offsetA = DIM*jnrA;
457 j_coord_offsetB = DIM*jnrB;
458 j_coord_offsetC = DIM*jnrC;
459 j_coord_offsetD = DIM*jnrD;
460 j_coord_offsetE = DIM*jnrE;
461 j_coord_offsetF = DIM*jnrF;
462 j_coord_offsetG = DIM*jnrG;
463 j_coord_offsetH = DIM*jnrH;
465 /* load j atom coordinates */
466 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
467 x+j_coord_offsetC,x+j_coord_offsetD,
468 x+j_coord_offsetE,x+j_coord_offsetF,
469 x+j_coord_offsetG,x+j_coord_offsetH,
472 /* Calculate displacement vector */
473 dx00 = _mm256_sub_ps(ix0,jx0);
474 dy00 = _mm256_sub_ps(iy0,jy0);
475 dz00 = _mm256_sub_ps(iz0,jz0);
476 dx10 = _mm256_sub_ps(ix1,jx0);
477 dy10 = _mm256_sub_ps(iy1,jy0);
478 dz10 = _mm256_sub_ps(iz1,jz0);
479 dx20 = _mm256_sub_ps(ix2,jx0);
480 dy20 = _mm256_sub_ps(iy2,jy0);
481 dz20 = _mm256_sub_ps(iz2,jz0);
483 /* Calculate squared distance and things based on it */
484 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
485 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
486 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
488 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
489 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
490 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
492 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
493 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
494 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
496 /* Load parameters for j particles */
497 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
498 charge+jnrC+0,charge+jnrD+0,
499 charge+jnrE+0,charge+jnrF+0,
500 charge+jnrG+0,charge+jnrH+0);
501 vdwjidx0A = 2*vdwtype[jnrA+0];
502 vdwjidx0B = 2*vdwtype[jnrB+0];
503 vdwjidx0C = 2*vdwtype[jnrC+0];
504 vdwjidx0D = 2*vdwtype[jnrD+0];
505 vdwjidx0E = 2*vdwtype[jnrE+0];
506 vdwjidx0F = 2*vdwtype[jnrF+0];
507 vdwjidx0G = 2*vdwtype[jnrG+0];
508 vdwjidx0H = 2*vdwtype[jnrH+0];
510 fjx0 = _mm256_setzero_ps();
511 fjy0 = _mm256_setzero_ps();
512 fjz0 = _mm256_setzero_ps();
514 /**************************
515 * CALCULATE INTERACTIONS *
516 **************************/
518 if (gmx_mm256_any_lt(rsq00,rcutoff2))
521 r00 = _mm256_mul_ps(rsq00,rinv00);
522 r00 = _mm256_andnot_ps(dummy_mask,r00);
524 /* Compute parameters for interactions between i and j atoms */
525 qq00 = _mm256_mul_ps(iq0,jq0);
526 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
527 vdwioffsetptr0+vdwjidx0B,
528 vdwioffsetptr0+vdwjidx0C,
529 vdwioffsetptr0+vdwjidx0D,
530 vdwioffsetptr0+vdwjidx0E,
531 vdwioffsetptr0+vdwjidx0F,
532 vdwioffsetptr0+vdwjidx0G,
533 vdwioffsetptr0+vdwjidx0H,
536 /* REACTION-FIELD ELECTROSTATICS */
537 velec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_add_ps(rinv00,_mm256_mul_ps(krf,rsq00)),crf));
538 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
540 /* LENNARD-JONES DISPERSION/REPULSION */
542 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
543 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
544 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
545 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
546 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
548 d = _mm256_sub_ps(r00,rswitch);
549 d = _mm256_max_ps(d,_mm256_setzero_ps());
550 d2 = _mm256_mul_ps(d,d);
551 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
553 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
555 /* Evaluate switch function */
556 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
557 fvdw = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
558 vvdw = _mm256_mul_ps(vvdw,sw);
559 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
561 /* Update potential sum for this i atom from the interaction with this j atom. */
562 velec = _mm256_and_ps(velec,cutoff_mask);
563 velec = _mm256_andnot_ps(dummy_mask,velec);
564 velecsum = _mm256_add_ps(velecsum,velec);
565 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
566 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
567 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
569 fscal = _mm256_add_ps(felec,fvdw);
571 fscal = _mm256_and_ps(fscal,cutoff_mask);
573 fscal = _mm256_andnot_ps(dummy_mask,fscal);
575 /* Calculate temporary vectorial force */
576 tx = _mm256_mul_ps(fscal,dx00);
577 ty = _mm256_mul_ps(fscal,dy00);
578 tz = _mm256_mul_ps(fscal,dz00);
580 /* Update vectorial force */
581 fix0 = _mm256_add_ps(fix0,tx);
582 fiy0 = _mm256_add_ps(fiy0,ty);
583 fiz0 = _mm256_add_ps(fiz0,tz);
585 fjx0 = _mm256_add_ps(fjx0,tx);
586 fjy0 = _mm256_add_ps(fjy0,ty);
587 fjz0 = _mm256_add_ps(fjz0,tz);
591 /**************************
592 * CALCULATE INTERACTIONS *
593 **************************/
595 if (gmx_mm256_any_lt(rsq10,rcutoff2))
598 /* Compute parameters for interactions between i and j atoms */
599 qq10 = _mm256_mul_ps(iq1,jq0);
601 /* REACTION-FIELD ELECTROSTATICS */
602 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
603 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
605 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velec = _mm256_and_ps(velec,cutoff_mask);
609 velec = _mm256_andnot_ps(dummy_mask,velec);
610 velecsum = _mm256_add_ps(velecsum,velec);
614 fscal = _mm256_and_ps(fscal,cutoff_mask);
616 fscal = _mm256_andnot_ps(dummy_mask,fscal);
618 /* Calculate temporary vectorial force */
619 tx = _mm256_mul_ps(fscal,dx10);
620 ty = _mm256_mul_ps(fscal,dy10);
621 tz = _mm256_mul_ps(fscal,dz10);
623 /* Update vectorial force */
624 fix1 = _mm256_add_ps(fix1,tx);
625 fiy1 = _mm256_add_ps(fiy1,ty);
626 fiz1 = _mm256_add_ps(fiz1,tz);
628 fjx0 = _mm256_add_ps(fjx0,tx);
629 fjy0 = _mm256_add_ps(fjy0,ty);
630 fjz0 = _mm256_add_ps(fjz0,tz);
634 /**************************
635 * CALCULATE INTERACTIONS *
636 **************************/
638 if (gmx_mm256_any_lt(rsq20,rcutoff2))
641 /* Compute parameters for interactions between i and j atoms */
642 qq20 = _mm256_mul_ps(iq2,jq0);
644 /* REACTION-FIELD ELECTROSTATICS */
645 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
646 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
648 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
650 /* Update potential sum for this i atom from the interaction with this j atom. */
651 velec = _mm256_and_ps(velec,cutoff_mask);
652 velec = _mm256_andnot_ps(dummy_mask,velec);
653 velecsum = _mm256_add_ps(velecsum,velec);
657 fscal = _mm256_and_ps(fscal,cutoff_mask);
659 fscal = _mm256_andnot_ps(dummy_mask,fscal);
661 /* Calculate temporary vectorial force */
662 tx = _mm256_mul_ps(fscal,dx20);
663 ty = _mm256_mul_ps(fscal,dy20);
664 tz = _mm256_mul_ps(fscal,dz20);
666 /* Update vectorial force */
667 fix2 = _mm256_add_ps(fix2,tx);
668 fiy2 = _mm256_add_ps(fiy2,ty);
669 fiz2 = _mm256_add_ps(fiz2,tz);
671 fjx0 = _mm256_add_ps(fjx0,tx);
672 fjy0 = _mm256_add_ps(fjy0,ty);
673 fjz0 = _mm256_add_ps(fjz0,tz);
677 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
678 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
679 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
680 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
681 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
682 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
683 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
684 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
686 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
688 /* Inner loop uses 146 flops */
691 /* End of innermost loop */
693 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
694 f+i_coord_offset,fshift+i_shift_offset);
697 /* Update potential energies */
698 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
699 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
701 /* Increment number of inner iterations */
702 inneriter += j_index_end - j_index_start;
704 /* Outer loop uses 20 flops */
707 /* Increment number of outer iterations */
710 /* Update outer/inner flops */
712 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*146);
715 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_256_single
716 * Electrostatics interaction: ReactionField
717 * VdW interaction: LennardJones
718 * Geometry: Water3-Particle
719 * Calculate force/pot: Force
722 nb_kernel_ElecRFCut_VdwLJSw_GeomW3P1_F_avx_256_single
723 (t_nblist * gmx_restrict nlist,
724 rvec * gmx_restrict xx,
725 rvec * gmx_restrict ff,
726 t_forcerec * gmx_restrict fr,
727 t_mdatoms * gmx_restrict mdatoms,
728 nb_kernel_data_t * gmx_restrict kernel_data,
729 t_nrnb * gmx_restrict nrnb)
731 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
732 * just 0 for non-waters.
733 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
734 * jnr indices corresponding to data put in the four positions in the SIMD register.
736 int i_shift_offset,i_coord_offset,outeriter,inneriter;
737 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
738 int jnrA,jnrB,jnrC,jnrD;
739 int jnrE,jnrF,jnrG,jnrH;
740 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
741 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
742 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
743 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
744 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
746 real *shiftvec,*fshift,*x,*f;
747 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
749 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
750 real * vdwioffsetptr0;
751 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
752 real * vdwioffsetptr1;
753 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
754 real * vdwioffsetptr2;
755 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
756 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
757 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
758 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
759 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
760 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
761 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
764 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
767 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
768 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
769 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
770 real rswitch_scalar,d_scalar;
771 __m256 dummy_mask,cutoff_mask;
772 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
773 __m256 one = _mm256_set1_ps(1.0);
774 __m256 two = _mm256_set1_ps(2.0);
780 jindex = nlist->jindex;
782 shiftidx = nlist->shift;
784 shiftvec = fr->shift_vec[0];
785 fshift = fr->fshift[0];
786 facel = _mm256_set1_ps(fr->epsfac);
787 charge = mdatoms->chargeA;
788 krf = _mm256_set1_ps(fr->ic->k_rf);
789 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
790 crf = _mm256_set1_ps(fr->ic->c_rf);
791 nvdwtype = fr->ntype;
793 vdwtype = mdatoms->typeA;
795 /* Setup water-specific parameters */
796 inr = nlist->iinr[0];
797 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
798 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
799 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
800 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
802 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
803 rcutoff_scalar = fr->rcoulomb;
804 rcutoff = _mm256_set1_ps(rcutoff_scalar);
805 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
807 rswitch_scalar = fr->rvdw_switch;
808 rswitch = _mm256_set1_ps(rswitch_scalar);
809 /* Setup switch parameters */
810 d_scalar = rcutoff_scalar-rswitch_scalar;
811 d = _mm256_set1_ps(d_scalar);
812 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
813 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
814 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
815 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
816 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
817 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
819 /* Avoid stupid compiler warnings */
820 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
833 for(iidx=0;iidx<4*DIM;iidx++)
838 /* Start outer loop over neighborlists */
839 for(iidx=0; iidx<nri; iidx++)
841 /* Load shift vector for this list */
842 i_shift_offset = DIM*shiftidx[iidx];
844 /* Load limits for loop over neighbors */
845 j_index_start = jindex[iidx];
846 j_index_end = jindex[iidx+1];
848 /* Get outer coordinate index */
850 i_coord_offset = DIM*inr;
852 /* Load i particle coords and add shift vector */
853 gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
854 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
856 fix0 = _mm256_setzero_ps();
857 fiy0 = _mm256_setzero_ps();
858 fiz0 = _mm256_setzero_ps();
859 fix1 = _mm256_setzero_ps();
860 fiy1 = _mm256_setzero_ps();
861 fiz1 = _mm256_setzero_ps();
862 fix2 = _mm256_setzero_ps();
863 fiy2 = _mm256_setzero_ps();
864 fiz2 = _mm256_setzero_ps();
866 /* Start inner kernel loop */
867 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
870 /* Get j neighbor index, and coordinate index */
879 j_coord_offsetA = DIM*jnrA;
880 j_coord_offsetB = DIM*jnrB;
881 j_coord_offsetC = DIM*jnrC;
882 j_coord_offsetD = DIM*jnrD;
883 j_coord_offsetE = DIM*jnrE;
884 j_coord_offsetF = DIM*jnrF;
885 j_coord_offsetG = DIM*jnrG;
886 j_coord_offsetH = DIM*jnrH;
888 /* load j atom coordinates */
889 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
890 x+j_coord_offsetC,x+j_coord_offsetD,
891 x+j_coord_offsetE,x+j_coord_offsetF,
892 x+j_coord_offsetG,x+j_coord_offsetH,
895 /* Calculate displacement vector */
896 dx00 = _mm256_sub_ps(ix0,jx0);
897 dy00 = _mm256_sub_ps(iy0,jy0);
898 dz00 = _mm256_sub_ps(iz0,jz0);
899 dx10 = _mm256_sub_ps(ix1,jx0);
900 dy10 = _mm256_sub_ps(iy1,jy0);
901 dz10 = _mm256_sub_ps(iz1,jz0);
902 dx20 = _mm256_sub_ps(ix2,jx0);
903 dy20 = _mm256_sub_ps(iy2,jy0);
904 dz20 = _mm256_sub_ps(iz2,jz0);
906 /* Calculate squared distance and things based on it */
907 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
908 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
909 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
911 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
912 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
913 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
915 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
916 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
917 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
919 /* Load parameters for j particles */
920 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
921 charge+jnrC+0,charge+jnrD+0,
922 charge+jnrE+0,charge+jnrF+0,
923 charge+jnrG+0,charge+jnrH+0);
924 vdwjidx0A = 2*vdwtype[jnrA+0];
925 vdwjidx0B = 2*vdwtype[jnrB+0];
926 vdwjidx0C = 2*vdwtype[jnrC+0];
927 vdwjidx0D = 2*vdwtype[jnrD+0];
928 vdwjidx0E = 2*vdwtype[jnrE+0];
929 vdwjidx0F = 2*vdwtype[jnrF+0];
930 vdwjidx0G = 2*vdwtype[jnrG+0];
931 vdwjidx0H = 2*vdwtype[jnrH+0];
933 fjx0 = _mm256_setzero_ps();
934 fjy0 = _mm256_setzero_ps();
935 fjz0 = _mm256_setzero_ps();
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
941 if (gmx_mm256_any_lt(rsq00,rcutoff2))
944 r00 = _mm256_mul_ps(rsq00,rinv00);
946 /* Compute parameters for interactions between i and j atoms */
947 qq00 = _mm256_mul_ps(iq0,jq0);
948 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
949 vdwioffsetptr0+vdwjidx0B,
950 vdwioffsetptr0+vdwjidx0C,
951 vdwioffsetptr0+vdwjidx0D,
952 vdwioffsetptr0+vdwjidx0E,
953 vdwioffsetptr0+vdwjidx0F,
954 vdwioffsetptr0+vdwjidx0G,
955 vdwioffsetptr0+vdwjidx0H,
958 /* REACTION-FIELD ELECTROSTATICS */
959 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
961 /* LENNARD-JONES DISPERSION/REPULSION */
963 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
964 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
965 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
966 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
967 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
969 d = _mm256_sub_ps(r00,rswitch);
970 d = _mm256_max_ps(d,_mm256_setzero_ps());
971 d2 = _mm256_mul_ps(d,d);
972 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
974 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
976 /* Evaluate switch function */
977 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
978 fvdw = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
979 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
981 fscal = _mm256_add_ps(felec,fvdw);
983 fscal = _mm256_and_ps(fscal,cutoff_mask);
985 /* Calculate temporary vectorial force */
986 tx = _mm256_mul_ps(fscal,dx00);
987 ty = _mm256_mul_ps(fscal,dy00);
988 tz = _mm256_mul_ps(fscal,dz00);
990 /* Update vectorial force */
991 fix0 = _mm256_add_ps(fix0,tx);
992 fiy0 = _mm256_add_ps(fiy0,ty);
993 fiz0 = _mm256_add_ps(fiz0,tz);
995 fjx0 = _mm256_add_ps(fjx0,tx);
996 fjy0 = _mm256_add_ps(fjy0,ty);
997 fjz0 = _mm256_add_ps(fjz0,tz);
1001 /**************************
1002 * CALCULATE INTERACTIONS *
1003 **************************/
1005 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1008 /* Compute parameters for interactions between i and j atoms */
1009 qq10 = _mm256_mul_ps(iq1,jq0);
1011 /* REACTION-FIELD ELECTROSTATICS */
1012 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1014 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1018 fscal = _mm256_and_ps(fscal,cutoff_mask);
1020 /* Calculate temporary vectorial force */
1021 tx = _mm256_mul_ps(fscal,dx10);
1022 ty = _mm256_mul_ps(fscal,dy10);
1023 tz = _mm256_mul_ps(fscal,dz10);
1025 /* Update vectorial force */
1026 fix1 = _mm256_add_ps(fix1,tx);
1027 fiy1 = _mm256_add_ps(fiy1,ty);
1028 fiz1 = _mm256_add_ps(fiz1,tz);
1030 fjx0 = _mm256_add_ps(fjx0,tx);
1031 fjy0 = _mm256_add_ps(fjy0,ty);
1032 fjz0 = _mm256_add_ps(fjz0,tz);
1036 /**************************
1037 * CALCULATE INTERACTIONS *
1038 **************************/
1040 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1043 /* Compute parameters for interactions between i and j atoms */
1044 qq20 = _mm256_mul_ps(iq2,jq0);
1046 /* REACTION-FIELD ELECTROSTATICS */
1047 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1049 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1053 fscal = _mm256_and_ps(fscal,cutoff_mask);
1055 /* Calculate temporary vectorial force */
1056 tx = _mm256_mul_ps(fscal,dx20);
1057 ty = _mm256_mul_ps(fscal,dy20);
1058 tz = _mm256_mul_ps(fscal,dz20);
1060 /* Update vectorial force */
1061 fix2 = _mm256_add_ps(fix2,tx);
1062 fiy2 = _mm256_add_ps(fiy2,ty);
1063 fiz2 = _mm256_add_ps(fiz2,tz);
1065 fjx0 = _mm256_add_ps(fjx0,tx);
1066 fjy0 = _mm256_add_ps(fjy0,ty);
1067 fjz0 = _mm256_add_ps(fjz0,tz);
1071 fjptrA = f+j_coord_offsetA;
1072 fjptrB = f+j_coord_offsetB;
1073 fjptrC = f+j_coord_offsetC;
1074 fjptrD = f+j_coord_offsetD;
1075 fjptrE = f+j_coord_offsetE;
1076 fjptrF = f+j_coord_offsetF;
1077 fjptrG = f+j_coord_offsetG;
1078 fjptrH = f+j_coord_offsetH;
1080 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1082 /* Inner loop uses 124 flops */
1085 if(jidx<j_index_end)
1088 /* Get j neighbor index, and coordinate index */
1089 jnrlistA = jjnr[jidx];
1090 jnrlistB = jjnr[jidx+1];
1091 jnrlistC = jjnr[jidx+2];
1092 jnrlistD = jjnr[jidx+3];
1093 jnrlistE = jjnr[jidx+4];
1094 jnrlistF = jjnr[jidx+5];
1095 jnrlistG = jjnr[jidx+6];
1096 jnrlistH = jjnr[jidx+7];
1097 /* Sign of each element will be negative for non-real atoms.
1098 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1099 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1101 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1102 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1104 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1105 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1106 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1107 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1108 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1109 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1110 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1111 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1112 j_coord_offsetA = DIM*jnrA;
1113 j_coord_offsetB = DIM*jnrB;
1114 j_coord_offsetC = DIM*jnrC;
1115 j_coord_offsetD = DIM*jnrD;
1116 j_coord_offsetE = DIM*jnrE;
1117 j_coord_offsetF = DIM*jnrF;
1118 j_coord_offsetG = DIM*jnrG;
1119 j_coord_offsetH = DIM*jnrH;
1121 /* load j atom coordinates */
1122 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1123 x+j_coord_offsetC,x+j_coord_offsetD,
1124 x+j_coord_offsetE,x+j_coord_offsetF,
1125 x+j_coord_offsetG,x+j_coord_offsetH,
1128 /* Calculate displacement vector */
1129 dx00 = _mm256_sub_ps(ix0,jx0);
1130 dy00 = _mm256_sub_ps(iy0,jy0);
1131 dz00 = _mm256_sub_ps(iz0,jz0);
1132 dx10 = _mm256_sub_ps(ix1,jx0);
1133 dy10 = _mm256_sub_ps(iy1,jy0);
1134 dz10 = _mm256_sub_ps(iz1,jz0);
1135 dx20 = _mm256_sub_ps(ix2,jx0);
1136 dy20 = _mm256_sub_ps(iy2,jy0);
1137 dz20 = _mm256_sub_ps(iz2,jz0);
1139 /* Calculate squared distance and things based on it */
1140 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1141 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1142 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1144 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1145 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1146 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1148 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1149 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1150 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1152 /* Load parameters for j particles */
1153 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1154 charge+jnrC+0,charge+jnrD+0,
1155 charge+jnrE+0,charge+jnrF+0,
1156 charge+jnrG+0,charge+jnrH+0);
1157 vdwjidx0A = 2*vdwtype[jnrA+0];
1158 vdwjidx0B = 2*vdwtype[jnrB+0];
1159 vdwjidx0C = 2*vdwtype[jnrC+0];
1160 vdwjidx0D = 2*vdwtype[jnrD+0];
1161 vdwjidx0E = 2*vdwtype[jnrE+0];
1162 vdwjidx0F = 2*vdwtype[jnrF+0];
1163 vdwjidx0G = 2*vdwtype[jnrG+0];
1164 vdwjidx0H = 2*vdwtype[jnrH+0];
1166 fjx0 = _mm256_setzero_ps();
1167 fjy0 = _mm256_setzero_ps();
1168 fjz0 = _mm256_setzero_ps();
1170 /**************************
1171 * CALCULATE INTERACTIONS *
1172 **************************/
1174 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1177 r00 = _mm256_mul_ps(rsq00,rinv00);
1178 r00 = _mm256_andnot_ps(dummy_mask,r00);
1180 /* Compute parameters for interactions between i and j atoms */
1181 qq00 = _mm256_mul_ps(iq0,jq0);
1182 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1183 vdwioffsetptr0+vdwjidx0B,
1184 vdwioffsetptr0+vdwjidx0C,
1185 vdwioffsetptr0+vdwjidx0D,
1186 vdwioffsetptr0+vdwjidx0E,
1187 vdwioffsetptr0+vdwjidx0F,
1188 vdwioffsetptr0+vdwjidx0G,
1189 vdwioffsetptr0+vdwjidx0H,
1192 /* REACTION-FIELD ELECTROSTATICS */
1193 felec = _mm256_mul_ps(qq00,_mm256_sub_ps(_mm256_mul_ps(rinv00,rinvsq00),krf2));
1195 /* LENNARD-JONES DISPERSION/REPULSION */
1197 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1198 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
1199 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
1200 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
1201 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
1203 d = _mm256_sub_ps(r00,rswitch);
1204 d = _mm256_max_ps(d,_mm256_setzero_ps());
1205 d2 = _mm256_mul_ps(d,d);
1206 sw = _mm256_add_ps(one,_mm256_mul_ps(d2,_mm256_mul_ps(d,_mm256_add_ps(swV3,_mm256_mul_ps(d,_mm256_add_ps(swV4,_mm256_mul_ps(d,swV5)))))));
1208 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1210 /* Evaluate switch function */
1211 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1212 fvdw = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
1213 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1215 fscal = _mm256_add_ps(felec,fvdw);
1217 fscal = _mm256_and_ps(fscal,cutoff_mask);
1219 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1221 /* Calculate temporary vectorial force */
1222 tx = _mm256_mul_ps(fscal,dx00);
1223 ty = _mm256_mul_ps(fscal,dy00);
1224 tz = _mm256_mul_ps(fscal,dz00);
1226 /* Update vectorial force */
1227 fix0 = _mm256_add_ps(fix0,tx);
1228 fiy0 = _mm256_add_ps(fiy0,ty);
1229 fiz0 = _mm256_add_ps(fiz0,tz);
1231 fjx0 = _mm256_add_ps(fjx0,tx);
1232 fjy0 = _mm256_add_ps(fjy0,ty);
1233 fjz0 = _mm256_add_ps(fjz0,tz);
1237 /**************************
1238 * CALCULATE INTERACTIONS *
1239 **************************/
1241 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1244 /* Compute parameters for interactions between i and j atoms */
1245 qq10 = _mm256_mul_ps(iq1,jq0);
1247 /* REACTION-FIELD ELECTROSTATICS */
1248 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1250 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1254 fscal = _mm256_and_ps(fscal,cutoff_mask);
1256 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1258 /* Calculate temporary vectorial force */
1259 tx = _mm256_mul_ps(fscal,dx10);
1260 ty = _mm256_mul_ps(fscal,dy10);
1261 tz = _mm256_mul_ps(fscal,dz10);
1263 /* Update vectorial force */
1264 fix1 = _mm256_add_ps(fix1,tx);
1265 fiy1 = _mm256_add_ps(fiy1,ty);
1266 fiz1 = _mm256_add_ps(fiz1,tz);
1268 fjx0 = _mm256_add_ps(fjx0,tx);
1269 fjy0 = _mm256_add_ps(fjy0,ty);
1270 fjz0 = _mm256_add_ps(fjz0,tz);
1274 /**************************
1275 * CALCULATE INTERACTIONS *
1276 **************************/
1278 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1281 /* Compute parameters for interactions between i and j atoms */
1282 qq20 = _mm256_mul_ps(iq2,jq0);
1284 /* REACTION-FIELD ELECTROSTATICS */
1285 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1287 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1291 fscal = _mm256_and_ps(fscal,cutoff_mask);
1293 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1295 /* Calculate temporary vectorial force */
1296 tx = _mm256_mul_ps(fscal,dx20);
1297 ty = _mm256_mul_ps(fscal,dy20);
1298 tz = _mm256_mul_ps(fscal,dz20);
1300 /* Update vectorial force */
1301 fix2 = _mm256_add_ps(fix2,tx);
1302 fiy2 = _mm256_add_ps(fiy2,ty);
1303 fiz2 = _mm256_add_ps(fiz2,tz);
1305 fjx0 = _mm256_add_ps(fjx0,tx);
1306 fjy0 = _mm256_add_ps(fjy0,ty);
1307 fjz0 = _mm256_add_ps(fjz0,tz);
1311 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1312 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1313 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1314 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1315 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1316 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1317 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1318 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1320 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1322 /* Inner loop uses 125 flops */
1325 /* End of innermost loop */
1327 gmx_mm256_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1328 f+i_coord_offset,fshift+i_shift_offset);
1330 /* Increment number of inner iterations */
1331 inneriter += j_index_end - j_index_start;
1333 /* Outer loop uses 18 flops */
1336 /* Increment number of outer iterations */
1339 /* Update outer/inner flops */
1341 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*125);