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_ElecCSTab_VdwLJ_GeomW3P1_VF_avx_256_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: LennardJones
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_avx_256_double
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
62 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
63 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
64 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
66 real *shiftvec,*fshift,*x,*f;
67 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
69 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
70 real * vdwioffsetptr0;
71 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 real * vdwioffsetptr1;
73 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 real * vdwioffsetptr2;
75 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
77 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
78 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
79 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
80 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
81 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
84 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
87 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
88 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
90 __m128i ifour = _mm_set1_epi32(4);
91 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
93 __m256d dummy_mask,cutoff_mask;
94 __m128 tmpmask0,tmpmask1;
95 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
96 __m256d one = _mm256_set1_pd(1.0);
97 __m256d two = _mm256_set1_pd(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm256_set1_pd(fr->epsfac);
110 charge = mdatoms->chargeA;
111 nvdwtype = fr->ntype;
113 vdwtype = mdatoms->typeA;
115 vftab = kernel_data->table_elec->data;
116 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
118 /* Setup water-specific parameters */
119 inr = nlist->iinr[0];
120 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+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 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
125 /* Avoid stupid compiler warnings */
126 jnrA = jnrB = jnrC = jnrD = 0;
135 for(iidx=0;iidx<4*DIM;iidx++)
140 /* Start outer loop over neighborlists */
141 for(iidx=0; iidx<nri; iidx++)
143 /* Load shift vector for this list */
144 i_shift_offset = DIM*shiftidx[iidx];
146 /* Load limits for loop over neighbors */
147 j_index_start = jindex[iidx];
148 j_index_end = jindex[iidx+1];
150 /* Get outer coordinate index */
152 i_coord_offset = DIM*inr;
154 /* Load i particle coords and add shift vector */
155 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
156 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
158 fix0 = _mm256_setzero_pd();
159 fiy0 = _mm256_setzero_pd();
160 fiz0 = _mm256_setzero_pd();
161 fix1 = _mm256_setzero_pd();
162 fiy1 = _mm256_setzero_pd();
163 fiz1 = _mm256_setzero_pd();
164 fix2 = _mm256_setzero_pd();
165 fiy2 = _mm256_setzero_pd();
166 fiz2 = _mm256_setzero_pd();
168 /* Reset potential sums */
169 velecsum = _mm256_setzero_pd();
170 vvdwsum = _mm256_setzero_pd();
172 /* Start inner kernel loop */
173 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
176 /* Get j neighbor index, and coordinate index */
181 j_coord_offsetA = DIM*jnrA;
182 j_coord_offsetB = DIM*jnrB;
183 j_coord_offsetC = DIM*jnrC;
184 j_coord_offsetD = DIM*jnrD;
186 /* load j atom coordinates */
187 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
188 x+j_coord_offsetC,x+j_coord_offsetD,
191 /* Calculate displacement vector */
192 dx00 = _mm256_sub_pd(ix0,jx0);
193 dy00 = _mm256_sub_pd(iy0,jy0);
194 dz00 = _mm256_sub_pd(iz0,jz0);
195 dx10 = _mm256_sub_pd(ix1,jx0);
196 dy10 = _mm256_sub_pd(iy1,jy0);
197 dz10 = _mm256_sub_pd(iz1,jz0);
198 dx20 = _mm256_sub_pd(ix2,jx0);
199 dy20 = _mm256_sub_pd(iy2,jy0);
200 dz20 = _mm256_sub_pd(iz2,jz0);
202 /* Calculate squared distance and things based on it */
203 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
204 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
205 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
207 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
208 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
209 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
211 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
213 /* Load parameters for j particles */
214 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
215 charge+jnrC+0,charge+jnrD+0);
216 vdwjidx0A = 2*vdwtype[jnrA+0];
217 vdwjidx0B = 2*vdwtype[jnrB+0];
218 vdwjidx0C = 2*vdwtype[jnrC+0];
219 vdwjidx0D = 2*vdwtype[jnrD+0];
221 fjx0 = _mm256_setzero_pd();
222 fjy0 = _mm256_setzero_pd();
223 fjz0 = _mm256_setzero_pd();
225 /**************************
226 * CALCULATE INTERACTIONS *
227 **************************/
229 r00 = _mm256_mul_pd(rsq00,rinv00);
231 /* Compute parameters for interactions between i and j atoms */
232 qq00 = _mm256_mul_pd(iq0,jq0);
233 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
234 vdwioffsetptr0+vdwjidx0B,
235 vdwioffsetptr0+vdwjidx0C,
236 vdwioffsetptr0+vdwjidx0D,
239 /* Calculate table index by multiplying r with table scale and truncate to integer */
240 rt = _mm256_mul_pd(r00,vftabscale);
241 vfitab = _mm256_cvttpd_epi32(rt);
242 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
243 vfitab = _mm_slli_epi32(vfitab,2);
245 /* CUBIC SPLINE TABLE ELECTROSTATICS */
246 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
247 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
248 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
249 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
250 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
251 Heps = _mm256_mul_pd(vfeps,H);
252 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
253 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
254 velec = _mm256_mul_pd(qq00,VV);
255 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
256 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
258 /* LENNARD-JONES DISPERSION/REPULSION */
260 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
261 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
262 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
263 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
264 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
266 /* Update potential sum for this i atom from the interaction with this j atom. */
267 velecsum = _mm256_add_pd(velecsum,velec);
268 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
270 fscal = _mm256_add_pd(felec,fvdw);
272 /* Calculate temporary vectorial force */
273 tx = _mm256_mul_pd(fscal,dx00);
274 ty = _mm256_mul_pd(fscal,dy00);
275 tz = _mm256_mul_pd(fscal,dz00);
277 /* Update vectorial force */
278 fix0 = _mm256_add_pd(fix0,tx);
279 fiy0 = _mm256_add_pd(fiy0,ty);
280 fiz0 = _mm256_add_pd(fiz0,tz);
282 fjx0 = _mm256_add_pd(fjx0,tx);
283 fjy0 = _mm256_add_pd(fjy0,ty);
284 fjz0 = _mm256_add_pd(fjz0,tz);
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 r10 = _mm256_mul_pd(rsq10,rinv10);
292 /* Compute parameters for interactions between i and j atoms */
293 qq10 = _mm256_mul_pd(iq1,jq0);
295 /* Calculate table index by multiplying r with table scale and truncate to integer */
296 rt = _mm256_mul_pd(r10,vftabscale);
297 vfitab = _mm256_cvttpd_epi32(rt);
298 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
299 vfitab = _mm_slli_epi32(vfitab,2);
301 /* CUBIC SPLINE TABLE ELECTROSTATICS */
302 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
303 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
304 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
305 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
306 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
307 Heps = _mm256_mul_pd(vfeps,H);
308 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
309 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
310 velec = _mm256_mul_pd(qq10,VV);
311 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
312 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
314 /* Update potential sum for this i atom from the interaction with this j atom. */
315 velecsum = _mm256_add_pd(velecsum,velec);
319 /* Calculate temporary vectorial force */
320 tx = _mm256_mul_pd(fscal,dx10);
321 ty = _mm256_mul_pd(fscal,dy10);
322 tz = _mm256_mul_pd(fscal,dz10);
324 /* Update vectorial force */
325 fix1 = _mm256_add_pd(fix1,tx);
326 fiy1 = _mm256_add_pd(fiy1,ty);
327 fiz1 = _mm256_add_pd(fiz1,tz);
329 fjx0 = _mm256_add_pd(fjx0,tx);
330 fjy0 = _mm256_add_pd(fjy0,ty);
331 fjz0 = _mm256_add_pd(fjz0,tz);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 r20 = _mm256_mul_pd(rsq20,rinv20);
339 /* Compute parameters for interactions between i and j atoms */
340 qq20 = _mm256_mul_pd(iq2,jq0);
342 /* Calculate table index by multiplying r with table scale and truncate to integer */
343 rt = _mm256_mul_pd(r20,vftabscale);
344 vfitab = _mm256_cvttpd_epi32(rt);
345 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
346 vfitab = _mm_slli_epi32(vfitab,2);
348 /* CUBIC SPLINE TABLE ELECTROSTATICS */
349 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
350 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
351 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
352 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
353 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
354 Heps = _mm256_mul_pd(vfeps,H);
355 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
356 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
357 velec = _mm256_mul_pd(qq20,VV);
358 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
359 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velecsum = _mm256_add_pd(velecsum,velec);
366 /* Calculate temporary vectorial force */
367 tx = _mm256_mul_pd(fscal,dx20);
368 ty = _mm256_mul_pd(fscal,dy20);
369 tz = _mm256_mul_pd(fscal,dz20);
371 /* Update vectorial force */
372 fix2 = _mm256_add_pd(fix2,tx);
373 fiy2 = _mm256_add_pd(fiy2,ty);
374 fiz2 = _mm256_add_pd(fiz2,tz);
376 fjx0 = _mm256_add_pd(fjx0,tx);
377 fjy0 = _mm256_add_pd(fjy0,ty);
378 fjz0 = _mm256_add_pd(fjz0,tz);
380 fjptrA = f+j_coord_offsetA;
381 fjptrB = f+j_coord_offsetB;
382 fjptrC = f+j_coord_offsetC;
383 fjptrD = f+j_coord_offsetD;
385 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
387 /* Inner loop uses 145 flops */
393 /* Get j neighbor index, and coordinate index */
394 jnrlistA = jjnr[jidx];
395 jnrlistB = jjnr[jidx+1];
396 jnrlistC = jjnr[jidx+2];
397 jnrlistD = jjnr[jidx+3];
398 /* Sign of each element will be negative for non-real atoms.
399 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
400 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
402 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
404 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
405 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
406 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
408 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
409 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
410 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
411 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
412 j_coord_offsetA = DIM*jnrA;
413 j_coord_offsetB = DIM*jnrB;
414 j_coord_offsetC = DIM*jnrC;
415 j_coord_offsetD = DIM*jnrD;
417 /* load j atom coordinates */
418 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
419 x+j_coord_offsetC,x+j_coord_offsetD,
422 /* Calculate displacement vector */
423 dx00 = _mm256_sub_pd(ix0,jx0);
424 dy00 = _mm256_sub_pd(iy0,jy0);
425 dz00 = _mm256_sub_pd(iz0,jz0);
426 dx10 = _mm256_sub_pd(ix1,jx0);
427 dy10 = _mm256_sub_pd(iy1,jy0);
428 dz10 = _mm256_sub_pd(iz1,jz0);
429 dx20 = _mm256_sub_pd(ix2,jx0);
430 dy20 = _mm256_sub_pd(iy2,jy0);
431 dz20 = _mm256_sub_pd(iz2,jz0);
433 /* Calculate squared distance and things based on it */
434 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
435 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
436 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
438 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
439 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
440 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
442 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
444 /* Load parameters for j particles */
445 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
446 charge+jnrC+0,charge+jnrD+0);
447 vdwjidx0A = 2*vdwtype[jnrA+0];
448 vdwjidx0B = 2*vdwtype[jnrB+0];
449 vdwjidx0C = 2*vdwtype[jnrC+0];
450 vdwjidx0D = 2*vdwtype[jnrD+0];
452 fjx0 = _mm256_setzero_pd();
453 fjy0 = _mm256_setzero_pd();
454 fjz0 = _mm256_setzero_pd();
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 r00 = _mm256_mul_pd(rsq00,rinv00);
461 r00 = _mm256_andnot_pd(dummy_mask,r00);
463 /* Compute parameters for interactions between i and j atoms */
464 qq00 = _mm256_mul_pd(iq0,jq0);
465 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
466 vdwioffsetptr0+vdwjidx0B,
467 vdwioffsetptr0+vdwjidx0C,
468 vdwioffsetptr0+vdwjidx0D,
471 /* Calculate table index by multiplying r with table scale and truncate to integer */
472 rt = _mm256_mul_pd(r00,vftabscale);
473 vfitab = _mm256_cvttpd_epi32(rt);
474 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
475 vfitab = _mm_slli_epi32(vfitab,2);
477 /* CUBIC SPLINE TABLE ELECTROSTATICS */
478 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
479 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
480 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
481 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
482 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
483 Heps = _mm256_mul_pd(vfeps,H);
484 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
485 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
486 velec = _mm256_mul_pd(qq00,VV);
487 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
488 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
490 /* LENNARD-JONES DISPERSION/REPULSION */
492 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
493 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
494 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
495 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
496 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
498 /* Update potential sum for this i atom from the interaction with this j atom. */
499 velec = _mm256_andnot_pd(dummy_mask,velec);
500 velecsum = _mm256_add_pd(velecsum,velec);
501 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
502 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
504 fscal = _mm256_add_pd(felec,fvdw);
506 fscal = _mm256_andnot_pd(dummy_mask,fscal);
508 /* Calculate temporary vectorial force */
509 tx = _mm256_mul_pd(fscal,dx00);
510 ty = _mm256_mul_pd(fscal,dy00);
511 tz = _mm256_mul_pd(fscal,dz00);
513 /* Update vectorial force */
514 fix0 = _mm256_add_pd(fix0,tx);
515 fiy0 = _mm256_add_pd(fiy0,ty);
516 fiz0 = _mm256_add_pd(fiz0,tz);
518 fjx0 = _mm256_add_pd(fjx0,tx);
519 fjy0 = _mm256_add_pd(fjy0,ty);
520 fjz0 = _mm256_add_pd(fjz0,tz);
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 r10 = _mm256_mul_pd(rsq10,rinv10);
527 r10 = _mm256_andnot_pd(dummy_mask,r10);
529 /* Compute parameters for interactions between i and j atoms */
530 qq10 = _mm256_mul_pd(iq1,jq0);
532 /* Calculate table index by multiplying r with table scale and truncate to integer */
533 rt = _mm256_mul_pd(r10,vftabscale);
534 vfitab = _mm256_cvttpd_epi32(rt);
535 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
536 vfitab = _mm_slli_epi32(vfitab,2);
538 /* CUBIC SPLINE TABLE ELECTROSTATICS */
539 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
540 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
541 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
542 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
543 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
544 Heps = _mm256_mul_pd(vfeps,H);
545 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
546 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
547 velec = _mm256_mul_pd(qq10,VV);
548 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
549 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velec = _mm256_andnot_pd(dummy_mask,velec);
553 velecsum = _mm256_add_pd(velecsum,velec);
557 fscal = _mm256_andnot_pd(dummy_mask,fscal);
559 /* Calculate temporary vectorial force */
560 tx = _mm256_mul_pd(fscal,dx10);
561 ty = _mm256_mul_pd(fscal,dy10);
562 tz = _mm256_mul_pd(fscal,dz10);
564 /* Update vectorial force */
565 fix1 = _mm256_add_pd(fix1,tx);
566 fiy1 = _mm256_add_pd(fiy1,ty);
567 fiz1 = _mm256_add_pd(fiz1,tz);
569 fjx0 = _mm256_add_pd(fjx0,tx);
570 fjy0 = _mm256_add_pd(fjy0,ty);
571 fjz0 = _mm256_add_pd(fjz0,tz);
573 /**************************
574 * CALCULATE INTERACTIONS *
575 **************************/
577 r20 = _mm256_mul_pd(rsq20,rinv20);
578 r20 = _mm256_andnot_pd(dummy_mask,r20);
580 /* Compute parameters for interactions between i and j atoms */
581 qq20 = _mm256_mul_pd(iq2,jq0);
583 /* Calculate table index by multiplying r with table scale and truncate to integer */
584 rt = _mm256_mul_pd(r20,vftabscale);
585 vfitab = _mm256_cvttpd_epi32(rt);
586 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
587 vfitab = _mm_slli_epi32(vfitab,2);
589 /* CUBIC SPLINE TABLE ELECTROSTATICS */
590 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
591 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
592 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
593 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
594 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
595 Heps = _mm256_mul_pd(vfeps,H);
596 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
597 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
598 velec = _mm256_mul_pd(qq20,VV);
599 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
600 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
602 /* Update potential sum for this i atom from the interaction with this j atom. */
603 velec = _mm256_andnot_pd(dummy_mask,velec);
604 velecsum = _mm256_add_pd(velecsum,velec);
608 fscal = _mm256_andnot_pd(dummy_mask,fscal);
610 /* Calculate temporary vectorial force */
611 tx = _mm256_mul_pd(fscal,dx20);
612 ty = _mm256_mul_pd(fscal,dy20);
613 tz = _mm256_mul_pd(fscal,dz20);
615 /* Update vectorial force */
616 fix2 = _mm256_add_pd(fix2,tx);
617 fiy2 = _mm256_add_pd(fiy2,ty);
618 fiz2 = _mm256_add_pd(fiz2,tz);
620 fjx0 = _mm256_add_pd(fjx0,tx);
621 fjy0 = _mm256_add_pd(fjy0,ty);
622 fjz0 = _mm256_add_pd(fjz0,tz);
624 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
625 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
626 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
627 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
629 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
631 /* Inner loop uses 148 flops */
634 /* End of innermost loop */
636 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
637 f+i_coord_offset,fshift+i_shift_offset);
640 /* Update potential energies */
641 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
642 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
644 /* Increment number of inner iterations */
645 inneriter += j_index_end - j_index_start;
647 /* Outer loop uses 20 flops */
650 /* Increment number of outer iterations */
653 /* Update outer/inner flops */
655 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*148);
658 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_avx_256_double
659 * Electrostatics interaction: CubicSplineTable
660 * VdW interaction: LennardJones
661 * Geometry: Water3-Particle
662 * Calculate force/pot: Force
665 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_avx_256_double
666 (t_nblist * gmx_restrict nlist,
667 rvec * gmx_restrict xx,
668 rvec * gmx_restrict ff,
669 t_forcerec * gmx_restrict fr,
670 t_mdatoms * gmx_restrict mdatoms,
671 nb_kernel_data_t * gmx_restrict kernel_data,
672 t_nrnb * gmx_restrict nrnb)
674 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
675 * just 0 for non-waters.
676 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
677 * jnr indices corresponding to data put in the four positions in the SIMD register.
679 int i_shift_offset,i_coord_offset,outeriter,inneriter;
680 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
681 int jnrA,jnrB,jnrC,jnrD;
682 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
683 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
684 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
685 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
687 real *shiftvec,*fshift,*x,*f;
688 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
690 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
691 real * vdwioffsetptr0;
692 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
693 real * vdwioffsetptr1;
694 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
695 real * vdwioffsetptr2;
696 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
697 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
698 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
699 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
700 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
701 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
702 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
705 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
708 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
709 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
711 __m128i ifour = _mm_set1_epi32(4);
712 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
714 __m256d dummy_mask,cutoff_mask;
715 __m128 tmpmask0,tmpmask1;
716 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
717 __m256d one = _mm256_set1_pd(1.0);
718 __m256d two = _mm256_set1_pd(2.0);
724 jindex = nlist->jindex;
726 shiftidx = nlist->shift;
728 shiftvec = fr->shift_vec[0];
729 fshift = fr->fshift[0];
730 facel = _mm256_set1_pd(fr->epsfac);
731 charge = mdatoms->chargeA;
732 nvdwtype = fr->ntype;
734 vdwtype = mdatoms->typeA;
736 vftab = kernel_data->table_elec->data;
737 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
739 /* Setup water-specific parameters */
740 inr = nlist->iinr[0];
741 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
742 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
743 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
744 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
746 /* Avoid stupid compiler warnings */
747 jnrA = jnrB = jnrC = jnrD = 0;
756 for(iidx=0;iidx<4*DIM;iidx++)
761 /* Start outer loop over neighborlists */
762 for(iidx=0; iidx<nri; iidx++)
764 /* Load shift vector for this list */
765 i_shift_offset = DIM*shiftidx[iidx];
767 /* Load limits for loop over neighbors */
768 j_index_start = jindex[iidx];
769 j_index_end = jindex[iidx+1];
771 /* Get outer coordinate index */
773 i_coord_offset = DIM*inr;
775 /* Load i particle coords and add shift vector */
776 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
777 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
779 fix0 = _mm256_setzero_pd();
780 fiy0 = _mm256_setzero_pd();
781 fiz0 = _mm256_setzero_pd();
782 fix1 = _mm256_setzero_pd();
783 fiy1 = _mm256_setzero_pd();
784 fiz1 = _mm256_setzero_pd();
785 fix2 = _mm256_setzero_pd();
786 fiy2 = _mm256_setzero_pd();
787 fiz2 = _mm256_setzero_pd();
789 /* Start inner kernel loop */
790 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
793 /* Get j neighbor index, and coordinate index */
798 j_coord_offsetA = DIM*jnrA;
799 j_coord_offsetB = DIM*jnrB;
800 j_coord_offsetC = DIM*jnrC;
801 j_coord_offsetD = DIM*jnrD;
803 /* load j atom coordinates */
804 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
805 x+j_coord_offsetC,x+j_coord_offsetD,
808 /* Calculate displacement vector */
809 dx00 = _mm256_sub_pd(ix0,jx0);
810 dy00 = _mm256_sub_pd(iy0,jy0);
811 dz00 = _mm256_sub_pd(iz0,jz0);
812 dx10 = _mm256_sub_pd(ix1,jx0);
813 dy10 = _mm256_sub_pd(iy1,jy0);
814 dz10 = _mm256_sub_pd(iz1,jz0);
815 dx20 = _mm256_sub_pd(ix2,jx0);
816 dy20 = _mm256_sub_pd(iy2,jy0);
817 dz20 = _mm256_sub_pd(iz2,jz0);
819 /* Calculate squared distance and things based on it */
820 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
821 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
822 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
824 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
825 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
826 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
828 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
830 /* Load parameters for j particles */
831 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
832 charge+jnrC+0,charge+jnrD+0);
833 vdwjidx0A = 2*vdwtype[jnrA+0];
834 vdwjidx0B = 2*vdwtype[jnrB+0];
835 vdwjidx0C = 2*vdwtype[jnrC+0];
836 vdwjidx0D = 2*vdwtype[jnrD+0];
838 fjx0 = _mm256_setzero_pd();
839 fjy0 = _mm256_setzero_pd();
840 fjz0 = _mm256_setzero_pd();
842 /**************************
843 * CALCULATE INTERACTIONS *
844 **************************/
846 r00 = _mm256_mul_pd(rsq00,rinv00);
848 /* Compute parameters for interactions between i and j atoms */
849 qq00 = _mm256_mul_pd(iq0,jq0);
850 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
851 vdwioffsetptr0+vdwjidx0B,
852 vdwioffsetptr0+vdwjidx0C,
853 vdwioffsetptr0+vdwjidx0D,
856 /* Calculate table index by multiplying r with table scale and truncate to integer */
857 rt = _mm256_mul_pd(r00,vftabscale);
858 vfitab = _mm256_cvttpd_epi32(rt);
859 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
860 vfitab = _mm_slli_epi32(vfitab,2);
862 /* CUBIC SPLINE TABLE ELECTROSTATICS */
863 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
864 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
865 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
866 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
867 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
868 Heps = _mm256_mul_pd(vfeps,H);
869 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
870 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
871 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
873 /* LENNARD-JONES DISPERSION/REPULSION */
875 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
876 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
878 fscal = _mm256_add_pd(felec,fvdw);
880 /* Calculate temporary vectorial force */
881 tx = _mm256_mul_pd(fscal,dx00);
882 ty = _mm256_mul_pd(fscal,dy00);
883 tz = _mm256_mul_pd(fscal,dz00);
885 /* Update vectorial force */
886 fix0 = _mm256_add_pd(fix0,tx);
887 fiy0 = _mm256_add_pd(fiy0,ty);
888 fiz0 = _mm256_add_pd(fiz0,tz);
890 fjx0 = _mm256_add_pd(fjx0,tx);
891 fjy0 = _mm256_add_pd(fjy0,ty);
892 fjz0 = _mm256_add_pd(fjz0,tz);
894 /**************************
895 * CALCULATE INTERACTIONS *
896 **************************/
898 r10 = _mm256_mul_pd(rsq10,rinv10);
900 /* Compute parameters for interactions between i and j atoms */
901 qq10 = _mm256_mul_pd(iq1,jq0);
903 /* Calculate table index by multiplying r with table scale and truncate to integer */
904 rt = _mm256_mul_pd(r10,vftabscale);
905 vfitab = _mm256_cvttpd_epi32(rt);
906 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
907 vfitab = _mm_slli_epi32(vfitab,2);
909 /* CUBIC SPLINE TABLE ELECTROSTATICS */
910 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
911 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
912 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
913 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
914 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
915 Heps = _mm256_mul_pd(vfeps,H);
916 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
917 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
918 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
922 /* Calculate temporary vectorial force */
923 tx = _mm256_mul_pd(fscal,dx10);
924 ty = _mm256_mul_pd(fscal,dy10);
925 tz = _mm256_mul_pd(fscal,dz10);
927 /* Update vectorial force */
928 fix1 = _mm256_add_pd(fix1,tx);
929 fiy1 = _mm256_add_pd(fiy1,ty);
930 fiz1 = _mm256_add_pd(fiz1,tz);
932 fjx0 = _mm256_add_pd(fjx0,tx);
933 fjy0 = _mm256_add_pd(fjy0,ty);
934 fjz0 = _mm256_add_pd(fjz0,tz);
936 /**************************
937 * CALCULATE INTERACTIONS *
938 **************************/
940 r20 = _mm256_mul_pd(rsq20,rinv20);
942 /* Compute parameters for interactions between i and j atoms */
943 qq20 = _mm256_mul_pd(iq2,jq0);
945 /* Calculate table index by multiplying r with table scale and truncate to integer */
946 rt = _mm256_mul_pd(r20,vftabscale);
947 vfitab = _mm256_cvttpd_epi32(rt);
948 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
949 vfitab = _mm_slli_epi32(vfitab,2);
951 /* CUBIC SPLINE TABLE ELECTROSTATICS */
952 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
953 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
954 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
955 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
956 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
957 Heps = _mm256_mul_pd(vfeps,H);
958 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
959 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
960 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
964 /* Calculate temporary vectorial force */
965 tx = _mm256_mul_pd(fscal,dx20);
966 ty = _mm256_mul_pd(fscal,dy20);
967 tz = _mm256_mul_pd(fscal,dz20);
969 /* Update vectorial force */
970 fix2 = _mm256_add_pd(fix2,tx);
971 fiy2 = _mm256_add_pd(fiy2,ty);
972 fiz2 = _mm256_add_pd(fiz2,tz);
974 fjx0 = _mm256_add_pd(fjx0,tx);
975 fjy0 = _mm256_add_pd(fjy0,ty);
976 fjz0 = _mm256_add_pd(fjz0,tz);
978 fjptrA = f+j_coord_offsetA;
979 fjptrB = f+j_coord_offsetB;
980 fjptrC = f+j_coord_offsetC;
981 fjptrD = f+j_coord_offsetD;
983 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
985 /* Inner loop uses 128 flops */
991 /* Get j neighbor index, and coordinate index */
992 jnrlistA = jjnr[jidx];
993 jnrlistB = jjnr[jidx+1];
994 jnrlistC = jjnr[jidx+2];
995 jnrlistD = jjnr[jidx+3];
996 /* Sign of each element will be negative for non-real atoms.
997 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
998 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1000 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1002 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1003 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1004 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1006 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1007 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1008 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1009 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1010 j_coord_offsetA = DIM*jnrA;
1011 j_coord_offsetB = DIM*jnrB;
1012 j_coord_offsetC = DIM*jnrC;
1013 j_coord_offsetD = DIM*jnrD;
1015 /* load j atom coordinates */
1016 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1017 x+j_coord_offsetC,x+j_coord_offsetD,
1020 /* Calculate displacement vector */
1021 dx00 = _mm256_sub_pd(ix0,jx0);
1022 dy00 = _mm256_sub_pd(iy0,jy0);
1023 dz00 = _mm256_sub_pd(iz0,jz0);
1024 dx10 = _mm256_sub_pd(ix1,jx0);
1025 dy10 = _mm256_sub_pd(iy1,jy0);
1026 dz10 = _mm256_sub_pd(iz1,jz0);
1027 dx20 = _mm256_sub_pd(ix2,jx0);
1028 dy20 = _mm256_sub_pd(iy2,jy0);
1029 dz20 = _mm256_sub_pd(iz2,jz0);
1031 /* Calculate squared distance and things based on it */
1032 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1033 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1034 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1036 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1037 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1038 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1040 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1042 /* Load parameters for j particles */
1043 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1044 charge+jnrC+0,charge+jnrD+0);
1045 vdwjidx0A = 2*vdwtype[jnrA+0];
1046 vdwjidx0B = 2*vdwtype[jnrB+0];
1047 vdwjidx0C = 2*vdwtype[jnrC+0];
1048 vdwjidx0D = 2*vdwtype[jnrD+0];
1050 fjx0 = _mm256_setzero_pd();
1051 fjy0 = _mm256_setzero_pd();
1052 fjz0 = _mm256_setzero_pd();
1054 /**************************
1055 * CALCULATE INTERACTIONS *
1056 **************************/
1058 r00 = _mm256_mul_pd(rsq00,rinv00);
1059 r00 = _mm256_andnot_pd(dummy_mask,r00);
1061 /* Compute parameters for interactions between i and j atoms */
1062 qq00 = _mm256_mul_pd(iq0,jq0);
1063 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1064 vdwioffsetptr0+vdwjidx0B,
1065 vdwioffsetptr0+vdwjidx0C,
1066 vdwioffsetptr0+vdwjidx0D,
1069 /* Calculate table index by multiplying r with table scale and truncate to integer */
1070 rt = _mm256_mul_pd(r00,vftabscale);
1071 vfitab = _mm256_cvttpd_epi32(rt);
1072 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1073 vfitab = _mm_slli_epi32(vfitab,2);
1075 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1076 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1077 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1078 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1079 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1080 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1081 Heps = _mm256_mul_pd(vfeps,H);
1082 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1083 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1084 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1086 /* LENNARD-JONES DISPERSION/REPULSION */
1088 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1089 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1091 fscal = _mm256_add_pd(felec,fvdw);
1093 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1095 /* Calculate temporary vectorial force */
1096 tx = _mm256_mul_pd(fscal,dx00);
1097 ty = _mm256_mul_pd(fscal,dy00);
1098 tz = _mm256_mul_pd(fscal,dz00);
1100 /* Update vectorial force */
1101 fix0 = _mm256_add_pd(fix0,tx);
1102 fiy0 = _mm256_add_pd(fiy0,ty);
1103 fiz0 = _mm256_add_pd(fiz0,tz);
1105 fjx0 = _mm256_add_pd(fjx0,tx);
1106 fjy0 = _mm256_add_pd(fjy0,ty);
1107 fjz0 = _mm256_add_pd(fjz0,tz);
1109 /**************************
1110 * CALCULATE INTERACTIONS *
1111 **************************/
1113 r10 = _mm256_mul_pd(rsq10,rinv10);
1114 r10 = _mm256_andnot_pd(dummy_mask,r10);
1116 /* Compute parameters for interactions between i and j atoms */
1117 qq10 = _mm256_mul_pd(iq1,jq0);
1119 /* Calculate table index by multiplying r with table scale and truncate to integer */
1120 rt = _mm256_mul_pd(r10,vftabscale);
1121 vfitab = _mm256_cvttpd_epi32(rt);
1122 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1123 vfitab = _mm_slli_epi32(vfitab,2);
1125 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1126 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1127 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1128 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1129 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1130 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1131 Heps = _mm256_mul_pd(vfeps,H);
1132 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1133 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1134 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1138 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1140 /* Calculate temporary vectorial force */
1141 tx = _mm256_mul_pd(fscal,dx10);
1142 ty = _mm256_mul_pd(fscal,dy10);
1143 tz = _mm256_mul_pd(fscal,dz10);
1145 /* Update vectorial force */
1146 fix1 = _mm256_add_pd(fix1,tx);
1147 fiy1 = _mm256_add_pd(fiy1,ty);
1148 fiz1 = _mm256_add_pd(fiz1,tz);
1150 fjx0 = _mm256_add_pd(fjx0,tx);
1151 fjy0 = _mm256_add_pd(fjy0,ty);
1152 fjz0 = _mm256_add_pd(fjz0,tz);
1154 /**************************
1155 * CALCULATE INTERACTIONS *
1156 **************************/
1158 r20 = _mm256_mul_pd(rsq20,rinv20);
1159 r20 = _mm256_andnot_pd(dummy_mask,r20);
1161 /* Compute parameters for interactions between i and j atoms */
1162 qq20 = _mm256_mul_pd(iq2,jq0);
1164 /* Calculate table index by multiplying r with table scale and truncate to integer */
1165 rt = _mm256_mul_pd(r20,vftabscale);
1166 vfitab = _mm256_cvttpd_epi32(rt);
1167 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1168 vfitab = _mm_slli_epi32(vfitab,2);
1170 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1171 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1172 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1173 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1174 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1175 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1176 Heps = _mm256_mul_pd(vfeps,H);
1177 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1178 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1179 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1183 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1185 /* Calculate temporary vectorial force */
1186 tx = _mm256_mul_pd(fscal,dx20);
1187 ty = _mm256_mul_pd(fscal,dy20);
1188 tz = _mm256_mul_pd(fscal,dz20);
1190 /* Update vectorial force */
1191 fix2 = _mm256_add_pd(fix2,tx);
1192 fiy2 = _mm256_add_pd(fiy2,ty);
1193 fiz2 = _mm256_add_pd(fiz2,tz);
1195 fjx0 = _mm256_add_pd(fjx0,tx);
1196 fjy0 = _mm256_add_pd(fjy0,ty);
1197 fjz0 = _mm256_add_pd(fjz0,tz);
1199 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1200 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1201 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1202 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1204 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1206 /* Inner loop uses 131 flops */
1209 /* End of innermost loop */
1211 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1212 f+i_coord_offset,fshift+i_shift_offset);
1214 /* Increment number of inner iterations */
1215 inneriter += j_index_end - j_index_start;
1217 /* Outer loop uses 18 flops */
1220 /* Increment number of outer iterations */
1223 /* Update outer/inner flops */
1225 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*131);