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_GeomW4P1_VF_avx_256_single
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_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 real * vdwioffsetptr3;
79 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
80 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
81 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
82 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
83 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
84 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
85 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
86 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
89 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
92 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
93 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
94 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
95 real rswitch_scalar,d_scalar;
96 __m256 dummy_mask,cutoff_mask;
97 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
98 __m256 one = _mm256_set1_ps(1.0);
99 __m256 two = _mm256_set1_ps(2.0);
105 jindex = nlist->jindex;
107 shiftidx = nlist->shift;
109 shiftvec = fr->shift_vec[0];
110 fshift = fr->fshift[0];
111 facel = _mm256_set1_ps(fr->epsfac);
112 charge = mdatoms->chargeA;
113 krf = _mm256_set1_ps(fr->ic->k_rf);
114 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
115 crf = _mm256_set1_ps(fr->ic->c_rf);
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 /* Setup water-specific parameters */
121 inr = nlist->iinr[0];
122 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
123 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
124 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
125 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
127 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
128 rcutoff_scalar = fr->rcoulomb;
129 rcutoff = _mm256_set1_ps(rcutoff_scalar);
130 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
132 rswitch_scalar = fr->rvdw_switch;
133 rswitch = _mm256_set1_ps(rswitch_scalar);
134 /* Setup switch parameters */
135 d_scalar = rcutoff_scalar-rswitch_scalar;
136 d = _mm256_set1_ps(d_scalar);
137 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
138 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
139 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
140 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
141 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
142 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
144 /* Avoid stupid compiler warnings */
145 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
158 for(iidx=0;iidx<4*DIM;iidx++)
163 /* Start outer loop over neighborlists */
164 for(iidx=0; iidx<nri; iidx++)
166 /* Load shift vector for this list */
167 i_shift_offset = DIM*shiftidx[iidx];
169 /* Load limits for loop over neighbors */
170 j_index_start = jindex[iidx];
171 j_index_end = jindex[iidx+1];
173 /* Get outer coordinate index */
175 i_coord_offset = DIM*inr;
177 /* Load i particle coords and add shift vector */
178 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
179 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
181 fix0 = _mm256_setzero_ps();
182 fiy0 = _mm256_setzero_ps();
183 fiz0 = _mm256_setzero_ps();
184 fix1 = _mm256_setzero_ps();
185 fiy1 = _mm256_setzero_ps();
186 fiz1 = _mm256_setzero_ps();
187 fix2 = _mm256_setzero_ps();
188 fiy2 = _mm256_setzero_ps();
189 fiz2 = _mm256_setzero_ps();
190 fix3 = _mm256_setzero_ps();
191 fiy3 = _mm256_setzero_ps();
192 fiz3 = _mm256_setzero_ps();
194 /* Reset potential sums */
195 velecsum = _mm256_setzero_ps();
196 vvdwsum = _mm256_setzero_ps();
198 /* Start inner kernel loop */
199 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
202 /* Get j neighbor index, and coordinate index */
211 j_coord_offsetA = DIM*jnrA;
212 j_coord_offsetB = DIM*jnrB;
213 j_coord_offsetC = DIM*jnrC;
214 j_coord_offsetD = DIM*jnrD;
215 j_coord_offsetE = DIM*jnrE;
216 j_coord_offsetF = DIM*jnrF;
217 j_coord_offsetG = DIM*jnrG;
218 j_coord_offsetH = DIM*jnrH;
220 /* load j atom coordinates */
221 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
222 x+j_coord_offsetC,x+j_coord_offsetD,
223 x+j_coord_offsetE,x+j_coord_offsetF,
224 x+j_coord_offsetG,x+j_coord_offsetH,
227 /* Calculate displacement vector */
228 dx00 = _mm256_sub_ps(ix0,jx0);
229 dy00 = _mm256_sub_ps(iy0,jy0);
230 dz00 = _mm256_sub_ps(iz0,jz0);
231 dx10 = _mm256_sub_ps(ix1,jx0);
232 dy10 = _mm256_sub_ps(iy1,jy0);
233 dz10 = _mm256_sub_ps(iz1,jz0);
234 dx20 = _mm256_sub_ps(ix2,jx0);
235 dy20 = _mm256_sub_ps(iy2,jy0);
236 dz20 = _mm256_sub_ps(iz2,jz0);
237 dx30 = _mm256_sub_ps(ix3,jx0);
238 dy30 = _mm256_sub_ps(iy3,jy0);
239 dz30 = _mm256_sub_ps(iz3,jz0);
241 /* Calculate squared distance and things based on it */
242 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
243 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
244 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
245 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
247 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
248 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
249 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
250 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
252 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
253 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
254 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
255 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
257 /* Load parameters for j particles */
258 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
259 charge+jnrC+0,charge+jnrD+0,
260 charge+jnrE+0,charge+jnrF+0,
261 charge+jnrG+0,charge+jnrH+0);
262 vdwjidx0A = 2*vdwtype[jnrA+0];
263 vdwjidx0B = 2*vdwtype[jnrB+0];
264 vdwjidx0C = 2*vdwtype[jnrC+0];
265 vdwjidx0D = 2*vdwtype[jnrD+0];
266 vdwjidx0E = 2*vdwtype[jnrE+0];
267 vdwjidx0F = 2*vdwtype[jnrF+0];
268 vdwjidx0G = 2*vdwtype[jnrG+0];
269 vdwjidx0H = 2*vdwtype[jnrH+0];
271 fjx0 = _mm256_setzero_ps();
272 fjy0 = _mm256_setzero_ps();
273 fjz0 = _mm256_setzero_ps();
275 /**************************
276 * CALCULATE INTERACTIONS *
277 **************************/
279 if (gmx_mm256_any_lt(rsq00,rcutoff2))
282 r00 = _mm256_mul_ps(rsq00,rinv00);
284 /* Compute parameters for interactions between i and j atoms */
285 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
286 vdwioffsetptr0+vdwjidx0B,
287 vdwioffsetptr0+vdwjidx0C,
288 vdwioffsetptr0+vdwjidx0D,
289 vdwioffsetptr0+vdwjidx0E,
290 vdwioffsetptr0+vdwjidx0F,
291 vdwioffsetptr0+vdwjidx0G,
292 vdwioffsetptr0+vdwjidx0H,
295 /* LENNARD-JONES DISPERSION/REPULSION */
297 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
298 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
299 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
300 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
301 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
303 d = _mm256_sub_ps(r00,rswitch);
304 d = _mm256_max_ps(d,_mm256_setzero_ps());
305 d2 = _mm256_mul_ps(d,d);
306 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)))))));
308 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
310 /* Evaluate switch function */
311 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
312 fvdw = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
313 vvdw = _mm256_mul_ps(vvdw,sw);
314 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
318 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
322 fscal = _mm256_and_ps(fscal,cutoff_mask);
324 /* Calculate temporary vectorial force */
325 tx = _mm256_mul_ps(fscal,dx00);
326 ty = _mm256_mul_ps(fscal,dy00);
327 tz = _mm256_mul_ps(fscal,dz00);
329 /* Update vectorial force */
330 fix0 = _mm256_add_ps(fix0,tx);
331 fiy0 = _mm256_add_ps(fiy0,ty);
332 fiz0 = _mm256_add_ps(fiz0,tz);
334 fjx0 = _mm256_add_ps(fjx0,tx);
335 fjy0 = _mm256_add_ps(fjy0,ty);
336 fjz0 = _mm256_add_ps(fjz0,tz);
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 if (gmx_mm256_any_lt(rsq10,rcutoff2))
347 /* Compute parameters for interactions between i and j atoms */
348 qq10 = _mm256_mul_ps(iq1,jq0);
350 /* REACTION-FIELD ELECTROSTATICS */
351 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
352 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
354 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
356 /* Update potential sum for this i atom from the interaction with this j atom. */
357 velec = _mm256_and_ps(velec,cutoff_mask);
358 velecsum = _mm256_add_ps(velecsum,velec);
362 fscal = _mm256_and_ps(fscal,cutoff_mask);
364 /* Calculate temporary vectorial force */
365 tx = _mm256_mul_ps(fscal,dx10);
366 ty = _mm256_mul_ps(fscal,dy10);
367 tz = _mm256_mul_ps(fscal,dz10);
369 /* Update vectorial force */
370 fix1 = _mm256_add_ps(fix1,tx);
371 fiy1 = _mm256_add_ps(fiy1,ty);
372 fiz1 = _mm256_add_ps(fiz1,tz);
374 fjx0 = _mm256_add_ps(fjx0,tx);
375 fjy0 = _mm256_add_ps(fjy0,ty);
376 fjz0 = _mm256_add_ps(fjz0,tz);
380 /**************************
381 * CALCULATE INTERACTIONS *
382 **************************/
384 if (gmx_mm256_any_lt(rsq20,rcutoff2))
387 /* Compute parameters for interactions between i and j atoms */
388 qq20 = _mm256_mul_ps(iq2,jq0);
390 /* REACTION-FIELD ELECTROSTATICS */
391 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
392 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
394 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velec = _mm256_and_ps(velec,cutoff_mask);
398 velecsum = _mm256_add_ps(velecsum,velec);
402 fscal = _mm256_and_ps(fscal,cutoff_mask);
404 /* Calculate temporary vectorial force */
405 tx = _mm256_mul_ps(fscal,dx20);
406 ty = _mm256_mul_ps(fscal,dy20);
407 tz = _mm256_mul_ps(fscal,dz20);
409 /* Update vectorial force */
410 fix2 = _mm256_add_ps(fix2,tx);
411 fiy2 = _mm256_add_ps(fiy2,ty);
412 fiz2 = _mm256_add_ps(fiz2,tz);
414 fjx0 = _mm256_add_ps(fjx0,tx);
415 fjy0 = _mm256_add_ps(fjy0,ty);
416 fjz0 = _mm256_add_ps(fjz0,tz);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 if (gmx_mm256_any_lt(rsq30,rcutoff2))
427 /* Compute parameters for interactions between i and j atoms */
428 qq30 = _mm256_mul_ps(iq3,jq0);
430 /* REACTION-FIELD ELECTROSTATICS */
431 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
432 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
434 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
436 /* Update potential sum for this i atom from the interaction with this j atom. */
437 velec = _mm256_and_ps(velec,cutoff_mask);
438 velecsum = _mm256_add_ps(velecsum,velec);
442 fscal = _mm256_and_ps(fscal,cutoff_mask);
444 /* Calculate temporary vectorial force */
445 tx = _mm256_mul_ps(fscal,dx30);
446 ty = _mm256_mul_ps(fscal,dy30);
447 tz = _mm256_mul_ps(fscal,dz30);
449 /* Update vectorial force */
450 fix3 = _mm256_add_ps(fix3,tx);
451 fiy3 = _mm256_add_ps(fiy3,ty);
452 fiz3 = _mm256_add_ps(fiz3,tz);
454 fjx0 = _mm256_add_ps(fjx0,tx);
455 fjy0 = _mm256_add_ps(fjy0,ty);
456 fjz0 = _mm256_add_ps(fjz0,tz);
460 fjptrA = f+j_coord_offsetA;
461 fjptrB = f+j_coord_offsetB;
462 fjptrC = f+j_coord_offsetC;
463 fjptrD = f+j_coord_offsetD;
464 fjptrE = f+j_coord_offsetE;
465 fjptrF = f+j_coord_offsetF;
466 fjptrG = f+j_coord_offsetG;
467 fjptrH = f+j_coord_offsetH;
469 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
471 /* Inner loop uses 170 flops */
477 /* Get j neighbor index, and coordinate index */
478 jnrlistA = jjnr[jidx];
479 jnrlistB = jjnr[jidx+1];
480 jnrlistC = jjnr[jidx+2];
481 jnrlistD = jjnr[jidx+3];
482 jnrlistE = jjnr[jidx+4];
483 jnrlistF = jjnr[jidx+5];
484 jnrlistG = jjnr[jidx+6];
485 jnrlistH = jjnr[jidx+7];
486 /* Sign of each element will be negative for non-real atoms.
487 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
488 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
490 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
491 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
493 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
494 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
495 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
496 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
497 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
498 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
499 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
500 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
501 j_coord_offsetA = DIM*jnrA;
502 j_coord_offsetB = DIM*jnrB;
503 j_coord_offsetC = DIM*jnrC;
504 j_coord_offsetD = DIM*jnrD;
505 j_coord_offsetE = DIM*jnrE;
506 j_coord_offsetF = DIM*jnrF;
507 j_coord_offsetG = DIM*jnrG;
508 j_coord_offsetH = DIM*jnrH;
510 /* load j atom coordinates */
511 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
512 x+j_coord_offsetC,x+j_coord_offsetD,
513 x+j_coord_offsetE,x+j_coord_offsetF,
514 x+j_coord_offsetG,x+j_coord_offsetH,
517 /* Calculate displacement vector */
518 dx00 = _mm256_sub_ps(ix0,jx0);
519 dy00 = _mm256_sub_ps(iy0,jy0);
520 dz00 = _mm256_sub_ps(iz0,jz0);
521 dx10 = _mm256_sub_ps(ix1,jx0);
522 dy10 = _mm256_sub_ps(iy1,jy0);
523 dz10 = _mm256_sub_ps(iz1,jz0);
524 dx20 = _mm256_sub_ps(ix2,jx0);
525 dy20 = _mm256_sub_ps(iy2,jy0);
526 dz20 = _mm256_sub_ps(iz2,jz0);
527 dx30 = _mm256_sub_ps(ix3,jx0);
528 dy30 = _mm256_sub_ps(iy3,jy0);
529 dz30 = _mm256_sub_ps(iz3,jz0);
531 /* Calculate squared distance and things based on it */
532 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
533 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
534 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
535 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
537 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
538 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
539 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
540 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
542 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
543 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
544 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
545 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
547 /* Load parameters for j particles */
548 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
549 charge+jnrC+0,charge+jnrD+0,
550 charge+jnrE+0,charge+jnrF+0,
551 charge+jnrG+0,charge+jnrH+0);
552 vdwjidx0A = 2*vdwtype[jnrA+0];
553 vdwjidx0B = 2*vdwtype[jnrB+0];
554 vdwjidx0C = 2*vdwtype[jnrC+0];
555 vdwjidx0D = 2*vdwtype[jnrD+0];
556 vdwjidx0E = 2*vdwtype[jnrE+0];
557 vdwjidx0F = 2*vdwtype[jnrF+0];
558 vdwjidx0G = 2*vdwtype[jnrG+0];
559 vdwjidx0H = 2*vdwtype[jnrH+0];
561 fjx0 = _mm256_setzero_ps();
562 fjy0 = _mm256_setzero_ps();
563 fjz0 = _mm256_setzero_ps();
565 /**************************
566 * CALCULATE INTERACTIONS *
567 **************************/
569 if (gmx_mm256_any_lt(rsq00,rcutoff2))
572 r00 = _mm256_mul_ps(rsq00,rinv00);
573 r00 = _mm256_andnot_ps(dummy_mask,r00);
575 /* Compute parameters for interactions between i and j atoms */
576 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
577 vdwioffsetptr0+vdwjidx0B,
578 vdwioffsetptr0+vdwjidx0C,
579 vdwioffsetptr0+vdwjidx0D,
580 vdwioffsetptr0+vdwjidx0E,
581 vdwioffsetptr0+vdwjidx0F,
582 vdwioffsetptr0+vdwjidx0G,
583 vdwioffsetptr0+vdwjidx0H,
586 /* LENNARD-JONES DISPERSION/REPULSION */
588 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
589 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
590 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
591 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
592 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
594 d = _mm256_sub_ps(r00,rswitch);
595 d = _mm256_max_ps(d,_mm256_setzero_ps());
596 d2 = _mm256_mul_ps(d,d);
597 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)))))));
599 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
601 /* Evaluate switch function */
602 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
603 fvdw = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
604 vvdw = _mm256_mul_ps(vvdw,sw);
605 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
609 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
610 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
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,dx00);
620 ty = _mm256_mul_ps(fscal,dy00);
621 tz = _mm256_mul_ps(fscal,dz00);
623 /* Update vectorial force */
624 fix0 = _mm256_add_ps(fix0,tx);
625 fiy0 = _mm256_add_ps(fiy0,ty);
626 fiz0 = _mm256_add_ps(fiz0,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(rsq10,rcutoff2))
641 /* Compute parameters for interactions between i and j atoms */
642 qq10 = _mm256_mul_ps(iq1,jq0);
644 /* REACTION-FIELD ELECTROSTATICS */
645 velec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_add_ps(rinv10,_mm256_mul_ps(krf,rsq10)),crf));
646 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
648 cutoff_mask = _mm256_cmp_ps(rsq10,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,dx10);
663 ty = _mm256_mul_ps(fscal,dy10);
664 tz = _mm256_mul_ps(fscal,dz10);
666 /* Update vectorial force */
667 fix1 = _mm256_add_ps(fix1,tx);
668 fiy1 = _mm256_add_ps(fiy1,ty);
669 fiz1 = _mm256_add_ps(fiz1,tz);
671 fjx0 = _mm256_add_ps(fjx0,tx);
672 fjy0 = _mm256_add_ps(fjy0,ty);
673 fjz0 = _mm256_add_ps(fjz0,tz);
677 /**************************
678 * CALCULATE INTERACTIONS *
679 **************************/
681 if (gmx_mm256_any_lt(rsq20,rcutoff2))
684 /* Compute parameters for interactions between i and j atoms */
685 qq20 = _mm256_mul_ps(iq2,jq0);
687 /* REACTION-FIELD ELECTROSTATICS */
688 velec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_add_ps(rinv20,_mm256_mul_ps(krf,rsq20)),crf));
689 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
691 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
693 /* Update potential sum for this i atom from the interaction with this j atom. */
694 velec = _mm256_and_ps(velec,cutoff_mask);
695 velec = _mm256_andnot_ps(dummy_mask,velec);
696 velecsum = _mm256_add_ps(velecsum,velec);
700 fscal = _mm256_and_ps(fscal,cutoff_mask);
702 fscal = _mm256_andnot_ps(dummy_mask,fscal);
704 /* Calculate temporary vectorial force */
705 tx = _mm256_mul_ps(fscal,dx20);
706 ty = _mm256_mul_ps(fscal,dy20);
707 tz = _mm256_mul_ps(fscal,dz20);
709 /* Update vectorial force */
710 fix2 = _mm256_add_ps(fix2,tx);
711 fiy2 = _mm256_add_ps(fiy2,ty);
712 fiz2 = _mm256_add_ps(fiz2,tz);
714 fjx0 = _mm256_add_ps(fjx0,tx);
715 fjy0 = _mm256_add_ps(fjy0,ty);
716 fjz0 = _mm256_add_ps(fjz0,tz);
720 /**************************
721 * CALCULATE INTERACTIONS *
722 **************************/
724 if (gmx_mm256_any_lt(rsq30,rcutoff2))
727 /* Compute parameters for interactions between i and j atoms */
728 qq30 = _mm256_mul_ps(iq3,jq0);
730 /* REACTION-FIELD ELECTROSTATICS */
731 velec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_add_ps(rinv30,_mm256_mul_ps(krf,rsq30)),crf));
732 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
734 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
736 /* Update potential sum for this i atom from the interaction with this j atom. */
737 velec = _mm256_and_ps(velec,cutoff_mask);
738 velec = _mm256_andnot_ps(dummy_mask,velec);
739 velecsum = _mm256_add_ps(velecsum,velec);
743 fscal = _mm256_and_ps(fscal,cutoff_mask);
745 fscal = _mm256_andnot_ps(dummy_mask,fscal);
747 /* Calculate temporary vectorial force */
748 tx = _mm256_mul_ps(fscal,dx30);
749 ty = _mm256_mul_ps(fscal,dy30);
750 tz = _mm256_mul_ps(fscal,dz30);
752 /* Update vectorial force */
753 fix3 = _mm256_add_ps(fix3,tx);
754 fiy3 = _mm256_add_ps(fiy3,ty);
755 fiz3 = _mm256_add_ps(fiz3,tz);
757 fjx0 = _mm256_add_ps(fjx0,tx);
758 fjy0 = _mm256_add_ps(fjy0,ty);
759 fjz0 = _mm256_add_ps(fjz0,tz);
763 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
764 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
765 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
766 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
767 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
768 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
769 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
770 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
772 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
774 /* Inner loop uses 171 flops */
777 /* End of innermost loop */
779 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
780 f+i_coord_offset,fshift+i_shift_offset);
783 /* Update potential energies */
784 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
785 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
787 /* Increment number of inner iterations */
788 inneriter += j_index_end - j_index_start;
790 /* Outer loop uses 26 flops */
793 /* Increment number of outer iterations */
796 /* Update outer/inner flops */
798 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*171);
801 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_256_single
802 * Electrostatics interaction: ReactionField
803 * VdW interaction: LennardJones
804 * Geometry: Water4-Particle
805 * Calculate force/pot: Force
808 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_avx_256_single
809 (t_nblist * gmx_restrict nlist,
810 rvec * gmx_restrict xx,
811 rvec * gmx_restrict ff,
812 t_forcerec * gmx_restrict fr,
813 t_mdatoms * gmx_restrict mdatoms,
814 nb_kernel_data_t * gmx_restrict kernel_data,
815 t_nrnb * gmx_restrict nrnb)
817 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
818 * just 0 for non-waters.
819 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
820 * jnr indices corresponding to data put in the four positions in the SIMD register.
822 int i_shift_offset,i_coord_offset,outeriter,inneriter;
823 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
824 int jnrA,jnrB,jnrC,jnrD;
825 int jnrE,jnrF,jnrG,jnrH;
826 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
827 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
828 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
829 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
830 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
832 real *shiftvec,*fshift,*x,*f;
833 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
835 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
836 real * vdwioffsetptr0;
837 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
838 real * vdwioffsetptr1;
839 __m256 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
840 real * vdwioffsetptr2;
841 __m256 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
842 real * vdwioffsetptr3;
843 __m256 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
844 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
845 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
846 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
847 __m256 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
848 __m256 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
849 __m256 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
850 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
853 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
856 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
857 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
858 __m256 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
859 real rswitch_scalar,d_scalar;
860 __m256 dummy_mask,cutoff_mask;
861 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
862 __m256 one = _mm256_set1_ps(1.0);
863 __m256 two = _mm256_set1_ps(2.0);
869 jindex = nlist->jindex;
871 shiftidx = nlist->shift;
873 shiftvec = fr->shift_vec[0];
874 fshift = fr->fshift[0];
875 facel = _mm256_set1_ps(fr->epsfac);
876 charge = mdatoms->chargeA;
877 krf = _mm256_set1_ps(fr->ic->k_rf);
878 krf2 = _mm256_set1_ps(fr->ic->k_rf*2.0);
879 crf = _mm256_set1_ps(fr->ic->c_rf);
880 nvdwtype = fr->ntype;
882 vdwtype = mdatoms->typeA;
884 /* Setup water-specific parameters */
885 inr = nlist->iinr[0];
886 iq1 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
887 iq2 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
888 iq3 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
889 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
891 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
892 rcutoff_scalar = fr->rcoulomb;
893 rcutoff = _mm256_set1_ps(rcutoff_scalar);
894 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
896 rswitch_scalar = fr->rvdw_switch;
897 rswitch = _mm256_set1_ps(rswitch_scalar);
898 /* Setup switch parameters */
899 d_scalar = rcutoff_scalar-rswitch_scalar;
900 d = _mm256_set1_ps(d_scalar);
901 swV3 = _mm256_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
902 swV4 = _mm256_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
903 swV5 = _mm256_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
904 swF2 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
905 swF3 = _mm256_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
906 swF4 = _mm256_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
908 /* Avoid stupid compiler warnings */
909 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
922 for(iidx=0;iidx<4*DIM;iidx++)
927 /* Start outer loop over neighborlists */
928 for(iidx=0; iidx<nri; iidx++)
930 /* Load shift vector for this list */
931 i_shift_offset = DIM*shiftidx[iidx];
933 /* Load limits for loop over neighbors */
934 j_index_start = jindex[iidx];
935 j_index_end = jindex[iidx+1];
937 /* Get outer coordinate index */
939 i_coord_offset = DIM*inr;
941 /* Load i particle coords and add shift vector */
942 gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
943 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
945 fix0 = _mm256_setzero_ps();
946 fiy0 = _mm256_setzero_ps();
947 fiz0 = _mm256_setzero_ps();
948 fix1 = _mm256_setzero_ps();
949 fiy1 = _mm256_setzero_ps();
950 fiz1 = _mm256_setzero_ps();
951 fix2 = _mm256_setzero_ps();
952 fiy2 = _mm256_setzero_ps();
953 fiz2 = _mm256_setzero_ps();
954 fix3 = _mm256_setzero_ps();
955 fiy3 = _mm256_setzero_ps();
956 fiz3 = _mm256_setzero_ps();
958 /* Start inner kernel loop */
959 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
962 /* Get j neighbor index, and coordinate index */
971 j_coord_offsetA = DIM*jnrA;
972 j_coord_offsetB = DIM*jnrB;
973 j_coord_offsetC = DIM*jnrC;
974 j_coord_offsetD = DIM*jnrD;
975 j_coord_offsetE = DIM*jnrE;
976 j_coord_offsetF = DIM*jnrF;
977 j_coord_offsetG = DIM*jnrG;
978 j_coord_offsetH = DIM*jnrH;
980 /* load j atom coordinates */
981 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
982 x+j_coord_offsetC,x+j_coord_offsetD,
983 x+j_coord_offsetE,x+j_coord_offsetF,
984 x+j_coord_offsetG,x+j_coord_offsetH,
987 /* Calculate displacement vector */
988 dx00 = _mm256_sub_ps(ix0,jx0);
989 dy00 = _mm256_sub_ps(iy0,jy0);
990 dz00 = _mm256_sub_ps(iz0,jz0);
991 dx10 = _mm256_sub_ps(ix1,jx0);
992 dy10 = _mm256_sub_ps(iy1,jy0);
993 dz10 = _mm256_sub_ps(iz1,jz0);
994 dx20 = _mm256_sub_ps(ix2,jx0);
995 dy20 = _mm256_sub_ps(iy2,jy0);
996 dz20 = _mm256_sub_ps(iz2,jz0);
997 dx30 = _mm256_sub_ps(ix3,jx0);
998 dy30 = _mm256_sub_ps(iy3,jy0);
999 dz30 = _mm256_sub_ps(iz3,jz0);
1001 /* Calculate squared distance and things based on it */
1002 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1003 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1004 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1005 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1007 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1008 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1009 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1010 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1012 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1013 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1014 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1015 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1017 /* Load parameters for j particles */
1018 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1019 charge+jnrC+0,charge+jnrD+0,
1020 charge+jnrE+0,charge+jnrF+0,
1021 charge+jnrG+0,charge+jnrH+0);
1022 vdwjidx0A = 2*vdwtype[jnrA+0];
1023 vdwjidx0B = 2*vdwtype[jnrB+0];
1024 vdwjidx0C = 2*vdwtype[jnrC+0];
1025 vdwjidx0D = 2*vdwtype[jnrD+0];
1026 vdwjidx0E = 2*vdwtype[jnrE+0];
1027 vdwjidx0F = 2*vdwtype[jnrF+0];
1028 vdwjidx0G = 2*vdwtype[jnrG+0];
1029 vdwjidx0H = 2*vdwtype[jnrH+0];
1031 fjx0 = _mm256_setzero_ps();
1032 fjy0 = _mm256_setzero_ps();
1033 fjz0 = _mm256_setzero_ps();
1035 /**************************
1036 * CALCULATE INTERACTIONS *
1037 **************************/
1039 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1042 r00 = _mm256_mul_ps(rsq00,rinv00);
1044 /* Compute parameters for interactions between i and j atoms */
1045 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1046 vdwioffsetptr0+vdwjidx0B,
1047 vdwioffsetptr0+vdwjidx0C,
1048 vdwioffsetptr0+vdwjidx0D,
1049 vdwioffsetptr0+vdwjidx0E,
1050 vdwioffsetptr0+vdwjidx0F,
1051 vdwioffsetptr0+vdwjidx0G,
1052 vdwioffsetptr0+vdwjidx0H,
1055 /* LENNARD-JONES DISPERSION/REPULSION */
1057 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1058 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
1059 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
1060 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
1061 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
1063 d = _mm256_sub_ps(r00,rswitch);
1064 d = _mm256_max_ps(d,_mm256_setzero_ps());
1065 d2 = _mm256_mul_ps(d,d);
1066 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)))))));
1068 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1070 /* Evaluate switch function */
1071 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1072 fvdw = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
1073 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1077 fscal = _mm256_and_ps(fscal,cutoff_mask);
1079 /* Calculate temporary vectorial force */
1080 tx = _mm256_mul_ps(fscal,dx00);
1081 ty = _mm256_mul_ps(fscal,dy00);
1082 tz = _mm256_mul_ps(fscal,dz00);
1084 /* Update vectorial force */
1085 fix0 = _mm256_add_ps(fix0,tx);
1086 fiy0 = _mm256_add_ps(fiy0,ty);
1087 fiz0 = _mm256_add_ps(fiz0,tz);
1089 fjx0 = _mm256_add_ps(fjx0,tx);
1090 fjy0 = _mm256_add_ps(fjy0,ty);
1091 fjz0 = _mm256_add_ps(fjz0,tz);
1095 /**************************
1096 * CALCULATE INTERACTIONS *
1097 **************************/
1099 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1102 /* Compute parameters for interactions between i and j atoms */
1103 qq10 = _mm256_mul_ps(iq1,jq0);
1105 /* REACTION-FIELD ELECTROSTATICS */
1106 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1108 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1112 fscal = _mm256_and_ps(fscal,cutoff_mask);
1114 /* Calculate temporary vectorial force */
1115 tx = _mm256_mul_ps(fscal,dx10);
1116 ty = _mm256_mul_ps(fscal,dy10);
1117 tz = _mm256_mul_ps(fscal,dz10);
1119 /* Update vectorial force */
1120 fix1 = _mm256_add_ps(fix1,tx);
1121 fiy1 = _mm256_add_ps(fiy1,ty);
1122 fiz1 = _mm256_add_ps(fiz1,tz);
1124 fjx0 = _mm256_add_ps(fjx0,tx);
1125 fjy0 = _mm256_add_ps(fjy0,ty);
1126 fjz0 = _mm256_add_ps(fjz0,tz);
1130 /**************************
1131 * CALCULATE INTERACTIONS *
1132 **************************/
1134 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1137 /* Compute parameters for interactions between i and j atoms */
1138 qq20 = _mm256_mul_ps(iq2,jq0);
1140 /* REACTION-FIELD ELECTROSTATICS */
1141 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1143 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1147 fscal = _mm256_and_ps(fscal,cutoff_mask);
1149 /* Calculate temporary vectorial force */
1150 tx = _mm256_mul_ps(fscal,dx20);
1151 ty = _mm256_mul_ps(fscal,dy20);
1152 tz = _mm256_mul_ps(fscal,dz20);
1154 /* Update vectorial force */
1155 fix2 = _mm256_add_ps(fix2,tx);
1156 fiy2 = _mm256_add_ps(fiy2,ty);
1157 fiz2 = _mm256_add_ps(fiz2,tz);
1159 fjx0 = _mm256_add_ps(fjx0,tx);
1160 fjy0 = _mm256_add_ps(fjy0,ty);
1161 fjz0 = _mm256_add_ps(fjz0,tz);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1172 /* Compute parameters for interactions between i and j atoms */
1173 qq30 = _mm256_mul_ps(iq3,jq0);
1175 /* REACTION-FIELD ELECTROSTATICS */
1176 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1178 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1182 fscal = _mm256_and_ps(fscal,cutoff_mask);
1184 /* Calculate temporary vectorial force */
1185 tx = _mm256_mul_ps(fscal,dx30);
1186 ty = _mm256_mul_ps(fscal,dy30);
1187 tz = _mm256_mul_ps(fscal,dz30);
1189 /* Update vectorial force */
1190 fix3 = _mm256_add_ps(fix3,tx);
1191 fiy3 = _mm256_add_ps(fiy3,ty);
1192 fiz3 = _mm256_add_ps(fiz3,tz);
1194 fjx0 = _mm256_add_ps(fjx0,tx);
1195 fjy0 = _mm256_add_ps(fjy0,ty);
1196 fjz0 = _mm256_add_ps(fjz0,tz);
1200 fjptrA = f+j_coord_offsetA;
1201 fjptrB = f+j_coord_offsetB;
1202 fjptrC = f+j_coord_offsetC;
1203 fjptrD = f+j_coord_offsetD;
1204 fjptrE = f+j_coord_offsetE;
1205 fjptrF = f+j_coord_offsetF;
1206 fjptrG = f+j_coord_offsetG;
1207 fjptrH = f+j_coord_offsetH;
1209 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1211 /* Inner loop uses 149 flops */
1214 if(jidx<j_index_end)
1217 /* Get j neighbor index, and coordinate index */
1218 jnrlistA = jjnr[jidx];
1219 jnrlistB = jjnr[jidx+1];
1220 jnrlistC = jjnr[jidx+2];
1221 jnrlistD = jjnr[jidx+3];
1222 jnrlistE = jjnr[jidx+4];
1223 jnrlistF = jjnr[jidx+5];
1224 jnrlistG = jjnr[jidx+6];
1225 jnrlistH = jjnr[jidx+7];
1226 /* Sign of each element will be negative for non-real atoms.
1227 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1228 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1230 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1231 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1233 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1234 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1235 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1236 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1237 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
1238 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
1239 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
1240 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
1241 j_coord_offsetA = DIM*jnrA;
1242 j_coord_offsetB = DIM*jnrB;
1243 j_coord_offsetC = DIM*jnrC;
1244 j_coord_offsetD = DIM*jnrD;
1245 j_coord_offsetE = DIM*jnrE;
1246 j_coord_offsetF = DIM*jnrF;
1247 j_coord_offsetG = DIM*jnrG;
1248 j_coord_offsetH = DIM*jnrH;
1250 /* load j atom coordinates */
1251 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1252 x+j_coord_offsetC,x+j_coord_offsetD,
1253 x+j_coord_offsetE,x+j_coord_offsetF,
1254 x+j_coord_offsetG,x+j_coord_offsetH,
1257 /* Calculate displacement vector */
1258 dx00 = _mm256_sub_ps(ix0,jx0);
1259 dy00 = _mm256_sub_ps(iy0,jy0);
1260 dz00 = _mm256_sub_ps(iz0,jz0);
1261 dx10 = _mm256_sub_ps(ix1,jx0);
1262 dy10 = _mm256_sub_ps(iy1,jy0);
1263 dz10 = _mm256_sub_ps(iz1,jz0);
1264 dx20 = _mm256_sub_ps(ix2,jx0);
1265 dy20 = _mm256_sub_ps(iy2,jy0);
1266 dz20 = _mm256_sub_ps(iz2,jz0);
1267 dx30 = _mm256_sub_ps(ix3,jx0);
1268 dy30 = _mm256_sub_ps(iy3,jy0);
1269 dz30 = _mm256_sub_ps(iz3,jz0);
1271 /* Calculate squared distance and things based on it */
1272 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1273 rsq10 = gmx_mm256_calc_rsq_ps(dx10,dy10,dz10);
1274 rsq20 = gmx_mm256_calc_rsq_ps(dx20,dy20,dz20);
1275 rsq30 = gmx_mm256_calc_rsq_ps(dx30,dy30,dz30);
1277 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
1278 rinv10 = gmx_mm256_invsqrt_ps(rsq10);
1279 rinv20 = gmx_mm256_invsqrt_ps(rsq20);
1280 rinv30 = gmx_mm256_invsqrt_ps(rsq30);
1282 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
1283 rinvsq10 = _mm256_mul_ps(rinv10,rinv10);
1284 rinvsq20 = _mm256_mul_ps(rinv20,rinv20);
1285 rinvsq30 = _mm256_mul_ps(rinv30,rinv30);
1287 /* Load parameters for j particles */
1288 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1289 charge+jnrC+0,charge+jnrD+0,
1290 charge+jnrE+0,charge+jnrF+0,
1291 charge+jnrG+0,charge+jnrH+0);
1292 vdwjidx0A = 2*vdwtype[jnrA+0];
1293 vdwjidx0B = 2*vdwtype[jnrB+0];
1294 vdwjidx0C = 2*vdwtype[jnrC+0];
1295 vdwjidx0D = 2*vdwtype[jnrD+0];
1296 vdwjidx0E = 2*vdwtype[jnrE+0];
1297 vdwjidx0F = 2*vdwtype[jnrF+0];
1298 vdwjidx0G = 2*vdwtype[jnrG+0];
1299 vdwjidx0H = 2*vdwtype[jnrH+0];
1301 fjx0 = _mm256_setzero_ps();
1302 fjy0 = _mm256_setzero_ps();
1303 fjz0 = _mm256_setzero_ps();
1305 /**************************
1306 * CALCULATE INTERACTIONS *
1307 **************************/
1309 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1312 r00 = _mm256_mul_ps(rsq00,rinv00);
1313 r00 = _mm256_andnot_ps(dummy_mask,r00);
1315 /* Compute parameters for interactions between i and j atoms */
1316 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
1317 vdwioffsetptr0+vdwjidx0B,
1318 vdwioffsetptr0+vdwjidx0C,
1319 vdwioffsetptr0+vdwjidx0D,
1320 vdwioffsetptr0+vdwjidx0E,
1321 vdwioffsetptr0+vdwjidx0F,
1322 vdwioffsetptr0+vdwjidx0G,
1323 vdwioffsetptr0+vdwjidx0H,
1326 /* LENNARD-JONES DISPERSION/REPULSION */
1328 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1329 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
1330 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
1331 vvdw = _mm256_sub_ps( _mm256_mul_ps(vvdw12,one_twelfth) , _mm256_mul_ps(vvdw6,one_sixth) );
1332 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
1334 d = _mm256_sub_ps(r00,rswitch);
1335 d = _mm256_max_ps(d,_mm256_setzero_ps());
1336 d2 = _mm256_mul_ps(d,d);
1337 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)))))));
1339 dsw = _mm256_mul_ps(d2,_mm256_add_ps(swF2,_mm256_mul_ps(d,_mm256_add_ps(swF3,_mm256_mul_ps(d,swF4)))));
1341 /* Evaluate switch function */
1342 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1343 fvdw = _mm256_sub_ps( _mm256_mul_ps(fvdw,sw) , _mm256_mul_ps(rinv00,_mm256_mul_ps(vvdw,dsw)) );
1344 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1348 fscal = _mm256_and_ps(fscal,cutoff_mask);
1350 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1352 /* Calculate temporary vectorial force */
1353 tx = _mm256_mul_ps(fscal,dx00);
1354 ty = _mm256_mul_ps(fscal,dy00);
1355 tz = _mm256_mul_ps(fscal,dz00);
1357 /* Update vectorial force */
1358 fix0 = _mm256_add_ps(fix0,tx);
1359 fiy0 = _mm256_add_ps(fiy0,ty);
1360 fiz0 = _mm256_add_ps(fiz0,tz);
1362 fjx0 = _mm256_add_ps(fjx0,tx);
1363 fjy0 = _mm256_add_ps(fjy0,ty);
1364 fjz0 = _mm256_add_ps(fjz0,tz);
1368 /**************************
1369 * CALCULATE INTERACTIONS *
1370 **************************/
1372 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1375 /* Compute parameters for interactions between i and j atoms */
1376 qq10 = _mm256_mul_ps(iq1,jq0);
1378 /* REACTION-FIELD ELECTROSTATICS */
1379 felec = _mm256_mul_ps(qq10,_mm256_sub_ps(_mm256_mul_ps(rinv10,rinvsq10),krf2));
1381 cutoff_mask = _mm256_cmp_ps(rsq10,rcutoff2,_CMP_LT_OQ);
1385 fscal = _mm256_and_ps(fscal,cutoff_mask);
1387 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1389 /* Calculate temporary vectorial force */
1390 tx = _mm256_mul_ps(fscal,dx10);
1391 ty = _mm256_mul_ps(fscal,dy10);
1392 tz = _mm256_mul_ps(fscal,dz10);
1394 /* Update vectorial force */
1395 fix1 = _mm256_add_ps(fix1,tx);
1396 fiy1 = _mm256_add_ps(fiy1,ty);
1397 fiz1 = _mm256_add_ps(fiz1,tz);
1399 fjx0 = _mm256_add_ps(fjx0,tx);
1400 fjy0 = _mm256_add_ps(fjy0,ty);
1401 fjz0 = _mm256_add_ps(fjz0,tz);
1405 /**************************
1406 * CALCULATE INTERACTIONS *
1407 **************************/
1409 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1412 /* Compute parameters for interactions between i and j atoms */
1413 qq20 = _mm256_mul_ps(iq2,jq0);
1415 /* REACTION-FIELD ELECTROSTATICS */
1416 felec = _mm256_mul_ps(qq20,_mm256_sub_ps(_mm256_mul_ps(rinv20,rinvsq20),krf2));
1418 cutoff_mask = _mm256_cmp_ps(rsq20,rcutoff2,_CMP_LT_OQ);
1422 fscal = _mm256_and_ps(fscal,cutoff_mask);
1424 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1426 /* Calculate temporary vectorial force */
1427 tx = _mm256_mul_ps(fscal,dx20);
1428 ty = _mm256_mul_ps(fscal,dy20);
1429 tz = _mm256_mul_ps(fscal,dz20);
1431 /* Update vectorial force */
1432 fix2 = _mm256_add_ps(fix2,tx);
1433 fiy2 = _mm256_add_ps(fiy2,ty);
1434 fiz2 = _mm256_add_ps(fiz2,tz);
1436 fjx0 = _mm256_add_ps(fjx0,tx);
1437 fjy0 = _mm256_add_ps(fjy0,ty);
1438 fjz0 = _mm256_add_ps(fjz0,tz);
1442 /**************************
1443 * CALCULATE INTERACTIONS *
1444 **************************/
1446 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1449 /* Compute parameters for interactions between i and j atoms */
1450 qq30 = _mm256_mul_ps(iq3,jq0);
1452 /* REACTION-FIELD ELECTROSTATICS */
1453 felec = _mm256_mul_ps(qq30,_mm256_sub_ps(_mm256_mul_ps(rinv30,rinvsq30),krf2));
1455 cutoff_mask = _mm256_cmp_ps(rsq30,rcutoff2,_CMP_LT_OQ);
1459 fscal = _mm256_and_ps(fscal,cutoff_mask);
1461 fscal = _mm256_andnot_ps(dummy_mask,fscal);
1463 /* Calculate temporary vectorial force */
1464 tx = _mm256_mul_ps(fscal,dx30);
1465 ty = _mm256_mul_ps(fscal,dy30);
1466 tz = _mm256_mul_ps(fscal,dz30);
1468 /* Update vectorial force */
1469 fix3 = _mm256_add_ps(fix3,tx);
1470 fiy3 = _mm256_add_ps(fiy3,ty);
1471 fiz3 = _mm256_add_ps(fiz3,tz);
1473 fjx0 = _mm256_add_ps(fjx0,tx);
1474 fjy0 = _mm256_add_ps(fjy0,ty);
1475 fjz0 = _mm256_add_ps(fjz0,tz);
1479 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1480 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1481 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1482 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1483 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1484 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1485 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1486 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1488 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,fjx0,fjy0,fjz0);
1490 /* Inner loop uses 150 flops */
1493 /* End of innermost loop */
1495 gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1496 f+i_coord_offset,fshift+i_shift_offset);
1498 /* Increment number of inner iterations */
1499 inneriter += j_index_end - j_index_start;
1501 /* Outer loop uses 24 flops */
1504 /* Increment number of outer iterations */
1507 /* Update outer/inner flops */
1509 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*150);