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_VdwCSTab_GeomW3P1_VF_avx_256_double
38 * Electrostatics interaction: CubicSplineTable
39 * VdW interaction: CubicSplineTable
40 * Geometry: Water3-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecCSTab_VdwCSTab_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_vdw->data;
116 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->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 /* Load parameters for j particles */
212 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
213 charge+jnrC+0,charge+jnrD+0);
214 vdwjidx0A = 2*vdwtype[jnrA+0];
215 vdwjidx0B = 2*vdwtype[jnrB+0];
216 vdwjidx0C = 2*vdwtype[jnrC+0];
217 vdwjidx0D = 2*vdwtype[jnrD+0];
219 fjx0 = _mm256_setzero_pd();
220 fjy0 = _mm256_setzero_pd();
221 fjz0 = _mm256_setzero_pd();
223 /**************************
224 * CALCULATE INTERACTIONS *
225 **************************/
227 r00 = _mm256_mul_pd(rsq00,rinv00);
229 /* Compute parameters for interactions between i and j atoms */
230 qq00 = _mm256_mul_pd(iq0,jq0);
231 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
232 vdwioffsetptr0+vdwjidx0B,
233 vdwioffsetptr0+vdwjidx0C,
234 vdwioffsetptr0+vdwjidx0D,
237 /* Calculate table index by multiplying r with table scale and truncate to integer */
238 rt = _mm256_mul_pd(r00,vftabscale);
239 vfitab = _mm256_cvttpd_epi32(rt);
240 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
241 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
243 /* CUBIC SPLINE TABLE ELECTROSTATICS */
244 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
245 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
246 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
247 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
248 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
249 Heps = _mm256_mul_pd(vfeps,H);
250 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
251 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
252 velec = _mm256_mul_pd(qq00,VV);
253 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
254 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
256 /* CUBIC SPLINE TABLE DISPERSION */
257 vfitab = _mm_add_epi32(vfitab,ifour);
258 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
259 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
260 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
261 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
262 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
263 Heps = _mm256_mul_pd(vfeps,H);
264 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
265 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
266 vvdw6 = _mm256_mul_pd(c6_00,VV);
267 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
268 fvdw6 = _mm256_mul_pd(c6_00,FF);
270 /* CUBIC SPLINE TABLE REPULSION */
271 vfitab = _mm_add_epi32(vfitab,ifour);
272 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
273 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
274 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
275 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
276 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
277 Heps = _mm256_mul_pd(vfeps,H);
278 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
279 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
280 vvdw12 = _mm256_mul_pd(c12_00,VV);
281 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
282 fvdw12 = _mm256_mul_pd(c12_00,FF);
283 vvdw = _mm256_add_pd(vvdw12,vvdw6);
284 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 velecsum = _mm256_add_pd(velecsum,velec);
288 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
290 fscal = _mm256_add_pd(felec,fvdw);
292 /* Calculate temporary vectorial force */
293 tx = _mm256_mul_pd(fscal,dx00);
294 ty = _mm256_mul_pd(fscal,dy00);
295 tz = _mm256_mul_pd(fscal,dz00);
297 /* Update vectorial force */
298 fix0 = _mm256_add_pd(fix0,tx);
299 fiy0 = _mm256_add_pd(fiy0,ty);
300 fiz0 = _mm256_add_pd(fiz0,tz);
302 fjx0 = _mm256_add_pd(fjx0,tx);
303 fjy0 = _mm256_add_pd(fjy0,ty);
304 fjz0 = _mm256_add_pd(fjz0,tz);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 r10 = _mm256_mul_pd(rsq10,rinv10);
312 /* Compute parameters for interactions between i and j atoms */
313 qq10 = _mm256_mul_pd(iq1,jq0);
315 /* Calculate table index by multiplying r with table scale and truncate to integer */
316 rt = _mm256_mul_pd(r10,vftabscale);
317 vfitab = _mm256_cvttpd_epi32(rt);
318 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
319 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
321 /* CUBIC SPLINE TABLE ELECTROSTATICS */
322 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
323 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
324 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
325 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
326 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
327 Heps = _mm256_mul_pd(vfeps,H);
328 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
329 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
330 velec = _mm256_mul_pd(qq10,VV);
331 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
332 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
334 /* Update potential sum for this i atom from the interaction with this j atom. */
335 velecsum = _mm256_add_pd(velecsum,velec);
339 /* Calculate temporary vectorial force */
340 tx = _mm256_mul_pd(fscal,dx10);
341 ty = _mm256_mul_pd(fscal,dy10);
342 tz = _mm256_mul_pd(fscal,dz10);
344 /* Update vectorial force */
345 fix1 = _mm256_add_pd(fix1,tx);
346 fiy1 = _mm256_add_pd(fiy1,ty);
347 fiz1 = _mm256_add_pd(fiz1,tz);
349 fjx0 = _mm256_add_pd(fjx0,tx);
350 fjy0 = _mm256_add_pd(fjy0,ty);
351 fjz0 = _mm256_add_pd(fjz0,tz);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 r20 = _mm256_mul_pd(rsq20,rinv20);
359 /* Compute parameters for interactions between i and j atoms */
360 qq20 = _mm256_mul_pd(iq2,jq0);
362 /* Calculate table index by multiplying r with table scale and truncate to integer */
363 rt = _mm256_mul_pd(r20,vftabscale);
364 vfitab = _mm256_cvttpd_epi32(rt);
365 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
366 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
368 /* CUBIC SPLINE TABLE ELECTROSTATICS */
369 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
370 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
371 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
372 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
373 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
374 Heps = _mm256_mul_pd(vfeps,H);
375 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
376 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
377 velec = _mm256_mul_pd(qq20,VV);
378 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
379 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velecsum = _mm256_add_pd(velecsum,velec);
386 /* Calculate temporary vectorial force */
387 tx = _mm256_mul_pd(fscal,dx20);
388 ty = _mm256_mul_pd(fscal,dy20);
389 tz = _mm256_mul_pd(fscal,dz20);
391 /* Update vectorial force */
392 fix2 = _mm256_add_pd(fix2,tx);
393 fiy2 = _mm256_add_pd(fiy2,ty);
394 fiz2 = _mm256_add_pd(fiz2,tz);
396 fjx0 = _mm256_add_pd(fjx0,tx);
397 fjy0 = _mm256_add_pd(fjy0,ty);
398 fjz0 = _mm256_add_pd(fjz0,tz);
400 fjptrA = f+j_coord_offsetA;
401 fjptrB = f+j_coord_offsetB;
402 fjptrC = f+j_coord_offsetC;
403 fjptrD = f+j_coord_offsetD;
405 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
407 /* Inner loop uses 162 flops */
413 /* Get j neighbor index, and coordinate index */
414 jnrlistA = jjnr[jidx];
415 jnrlistB = jjnr[jidx+1];
416 jnrlistC = jjnr[jidx+2];
417 jnrlistD = jjnr[jidx+3];
418 /* Sign of each element will be negative for non-real atoms.
419 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
420 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
422 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
424 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
425 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
426 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
428 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
429 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
430 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
431 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
432 j_coord_offsetA = DIM*jnrA;
433 j_coord_offsetB = DIM*jnrB;
434 j_coord_offsetC = DIM*jnrC;
435 j_coord_offsetD = DIM*jnrD;
437 /* load j atom coordinates */
438 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
439 x+j_coord_offsetC,x+j_coord_offsetD,
442 /* Calculate displacement vector */
443 dx00 = _mm256_sub_pd(ix0,jx0);
444 dy00 = _mm256_sub_pd(iy0,jy0);
445 dz00 = _mm256_sub_pd(iz0,jz0);
446 dx10 = _mm256_sub_pd(ix1,jx0);
447 dy10 = _mm256_sub_pd(iy1,jy0);
448 dz10 = _mm256_sub_pd(iz1,jz0);
449 dx20 = _mm256_sub_pd(ix2,jx0);
450 dy20 = _mm256_sub_pd(iy2,jy0);
451 dz20 = _mm256_sub_pd(iz2,jz0);
453 /* Calculate squared distance and things based on it */
454 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
455 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
456 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
458 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
459 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
460 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
462 /* Load parameters for j particles */
463 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
464 charge+jnrC+0,charge+jnrD+0);
465 vdwjidx0A = 2*vdwtype[jnrA+0];
466 vdwjidx0B = 2*vdwtype[jnrB+0];
467 vdwjidx0C = 2*vdwtype[jnrC+0];
468 vdwjidx0D = 2*vdwtype[jnrD+0];
470 fjx0 = _mm256_setzero_pd();
471 fjy0 = _mm256_setzero_pd();
472 fjz0 = _mm256_setzero_pd();
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 r00 = _mm256_mul_pd(rsq00,rinv00);
479 r00 = _mm256_andnot_pd(dummy_mask,r00);
481 /* Compute parameters for interactions between i and j atoms */
482 qq00 = _mm256_mul_pd(iq0,jq0);
483 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
484 vdwioffsetptr0+vdwjidx0B,
485 vdwioffsetptr0+vdwjidx0C,
486 vdwioffsetptr0+vdwjidx0D,
489 /* Calculate table index by multiplying r with table scale and truncate to integer */
490 rt = _mm256_mul_pd(r00,vftabscale);
491 vfitab = _mm256_cvttpd_epi32(rt);
492 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
493 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
495 /* CUBIC SPLINE TABLE ELECTROSTATICS */
496 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
497 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
498 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
499 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
500 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
501 Heps = _mm256_mul_pd(vfeps,H);
502 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
503 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
504 velec = _mm256_mul_pd(qq00,VV);
505 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
506 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
508 /* CUBIC SPLINE TABLE DISPERSION */
509 vfitab = _mm_add_epi32(vfitab,ifour);
510 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
511 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
512 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
513 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
514 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
515 Heps = _mm256_mul_pd(vfeps,H);
516 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
517 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
518 vvdw6 = _mm256_mul_pd(c6_00,VV);
519 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
520 fvdw6 = _mm256_mul_pd(c6_00,FF);
522 /* CUBIC SPLINE TABLE REPULSION */
523 vfitab = _mm_add_epi32(vfitab,ifour);
524 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
525 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
526 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
527 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
528 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
529 Heps = _mm256_mul_pd(vfeps,H);
530 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
531 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
532 vvdw12 = _mm256_mul_pd(c12_00,VV);
533 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
534 fvdw12 = _mm256_mul_pd(c12_00,FF);
535 vvdw = _mm256_add_pd(vvdw12,vvdw6);
536 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
538 /* Update potential sum for this i atom from the interaction with this j atom. */
539 velec = _mm256_andnot_pd(dummy_mask,velec);
540 velecsum = _mm256_add_pd(velecsum,velec);
541 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
542 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
544 fscal = _mm256_add_pd(felec,fvdw);
546 fscal = _mm256_andnot_pd(dummy_mask,fscal);
548 /* Calculate temporary vectorial force */
549 tx = _mm256_mul_pd(fscal,dx00);
550 ty = _mm256_mul_pd(fscal,dy00);
551 tz = _mm256_mul_pd(fscal,dz00);
553 /* Update vectorial force */
554 fix0 = _mm256_add_pd(fix0,tx);
555 fiy0 = _mm256_add_pd(fiy0,ty);
556 fiz0 = _mm256_add_pd(fiz0,tz);
558 fjx0 = _mm256_add_pd(fjx0,tx);
559 fjy0 = _mm256_add_pd(fjy0,ty);
560 fjz0 = _mm256_add_pd(fjz0,tz);
562 /**************************
563 * CALCULATE INTERACTIONS *
564 **************************/
566 r10 = _mm256_mul_pd(rsq10,rinv10);
567 r10 = _mm256_andnot_pd(dummy_mask,r10);
569 /* Compute parameters for interactions between i and j atoms */
570 qq10 = _mm256_mul_pd(iq1,jq0);
572 /* Calculate table index by multiplying r with table scale and truncate to integer */
573 rt = _mm256_mul_pd(r10,vftabscale);
574 vfitab = _mm256_cvttpd_epi32(rt);
575 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
576 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
578 /* CUBIC SPLINE TABLE ELECTROSTATICS */
579 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
580 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
581 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
582 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
583 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
584 Heps = _mm256_mul_pd(vfeps,H);
585 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
586 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
587 velec = _mm256_mul_pd(qq10,VV);
588 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
589 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
591 /* Update potential sum for this i atom from the interaction with this j atom. */
592 velec = _mm256_andnot_pd(dummy_mask,velec);
593 velecsum = _mm256_add_pd(velecsum,velec);
597 fscal = _mm256_andnot_pd(dummy_mask,fscal);
599 /* Calculate temporary vectorial force */
600 tx = _mm256_mul_pd(fscal,dx10);
601 ty = _mm256_mul_pd(fscal,dy10);
602 tz = _mm256_mul_pd(fscal,dz10);
604 /* Update vectorial force */
605 fix1 = _mm256_add_pd(fix1,tx);
606 fiy1 = _mm256_add_pd(fiy1,ty);
607 fiz1 = _mm256_add_pd(fiz1,tz);
609 fjx0 = _mm256_add_pd(fjx0,tx);
610 fjy0 = _mm256_add_pd(fjy0,ty);
611 fjz0 = _mm256_add_pd(fjz0,tz);
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 r20 = _mm256_mul_pd(rsq20,rinv20);
618 r20 = _mm256_andnot_pd(dummy_mask,r20);
620 /* Compute parameters for interactions between i and j atoms */
621 qq20 = _mm256_mul_pd(iq2,jq0);
623 /* Calculate table index by multiplying r with table scale and truncate to integer */
624 rt = _mm256_mul_pd(r20,vftabscale);
625 vfitab = _mm256_cvttpd_epi32(rt);
626 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
627 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
629 /* CUBIC SPLINE TABLE ELECTROSTATICS */
630 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
631 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
632 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
633 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
634 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
635 Heps = _mm256_mul_pd(vfeps,H);
636 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
637 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
638 velec = _mm256_mul_pd(qq20,VV);
639 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
640 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
642 /* Update potential sum for this i atom from the interaction with this j atom. */
643 velec = _mm256_andnot_pd(dummy_mask,velec);
644 velecsum = _mm256_add_pd(velecsum,velec);
648 fscal = _mm256_andnot_pd(dummy_mask,fscal);
650 /* Calculate temporary vectorial force */
651 tx = _mm256_mul_pd(fscal,dx20);
652 ty = _mm256_mul_pd(fscal,dy20);
653 tz = _mm256_mul_pd(fscal,dz20);
655 /* Update vectorial force */
656 fix2 = _mm256_add_pd(fix2,tx);
657 fiy2 = _mm256_add_pd(fiy2,ty);
658 fiz2 = _mm256_add_pd(fiz2,tz);
660 fjx0 = _mm256_add_pd(fjx0,tx);
661 fjy0 = _mm256_add_pd(fjy0,ty);
662 fjz0 = _mm256_add_pd(fjz0,tz);
664 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
665 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
666 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
667 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
669 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
671 /* Inner loop uses 165 flops */
674 /* End of innermost loop */
676 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
677 f+i_coord_offset,fshift+i_shift_offset);
680 /* Update potential energies */
681 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
682 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
684 /* Increment number of inner iterations */
685 inneriter += j_index_end - j_index_start;
687 /* Outer loop uses 20 flops */
690 /* Increment number of outer iterations */
693 /* Update outer/inner flops */
695 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*165);
698 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_double
699 * Electrostatics interaction: CubicSplineTable
700 * VdW interaction: CubicSplineTable
701 * Geometry: Water3-Particle
702 * Calculate force/pot: Force
705 nb_kernel_ElecCSTab_VdwCSTab_GeomW3P1_F_avx_256_double
706 (t_nblist * gmx_restrict nlist,
707 rvec * gmx_restrict xx,
708 rvec * gmx_restrict ff,
709 t_forcerec * gmx_restrict fr,
710 t_mdatoms * gmx_restrict mdatoms,
711 nb_kernel_data_t * gmx_restrict kernel_data,
712 t_nrnb * gmx_restrict nrnb)
714 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
715 * just 0 for non-waters.
716 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
717 * jnr indices corresponding to data put in the four positions in the SIMD register.
719 int i_shift_offset,i_coord_offset,outeriter,inneriter;
720 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
721 int jnrA,jnrB,jnrC,jnrD;
722 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
723 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
724 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
725 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
727 real *shiftvec,*fshift,*x,*f;
728 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
730 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
731 real * vdwioffsetptr0;
732 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
733 real * vdwioffsetptr1;
734 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
735 real * vdwioffsetptr2;
736 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
737 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
738 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
739 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
740 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
741 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
742 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
745 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
748 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
749 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
751 __m128i ifour = _mm_set1_epi32(4);
752 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
754 __m256d dummy_mask,cutoff_mask;
755 __m128 tmpmask0,tmpmask1;
756 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
757 __m256d one = _mm256_set1_pd(1.0);
758 __m256d two = _mm256_set1_pd(2.0);
764 jindex = nlist->jindex;
766 shiftidx = nlist->shift;
768 shiftvec = fr->shift_vec[0];
769 fshift = fr->fshift[0];
770 facel = _mm256_set1_pd(fr->epsfac);
771 charge = mdatoms->chargeA;
772 nvdwtype = fr->ntype;
774 vdwtype = mdatoms->typeA;
776 vftab = kernel_data->table_elec_vdw->data;
777 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
779 /* Setup water-specific parameters */
780 inr = nlist->iinr[0];
781 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
782 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
783 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
784 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
786 /* Avoid stupid compiler warnings */
787 jnrA = jnrB = jnrC = jnrD = 0;
796 for(iidx=0;iidx<4*DIM;iidx++)
801 /* Start outer loop over neighborlists */
802 for(iidx=0; iidx<nri; iidx++)
804 /* Load shift vector for this list */
805 i_shift_offset = DIM*shiftidx[iidx];
807 /* Load limits for loop over neighbors */
808 j_index_start = jindex[iidx];
809 j_index_end = jindex[iidx+1];
811 /* Get outer coordinate index */
813 i_coord_offset = DIM*inr;
815 /* Load i particle coords and add shift vector */
816 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
817 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
819 fix0 = _mm256_setzero_pd();
820 fiy0 = _mm256_setzero_pd();
821 fiz0 = _mm256_setzero_pd();
822 fix1 = _mm256_setzero_pd();
823 fiy1 = _mm256_setzero_pd();
824 fiz1 = _mm256_setzero_pd();
825 fix2 = _mm256_setzero_pd();
826 fiy2 = _mm256_setzero_pd();
827 fiz2 = _mm256_setzero_pd();
829 /* Start inner kernel loop */
830 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
833 /* Get j neighbor index, and coordinate index */
838 j_coord_offsetA = DIM*jnrA;
839 j_coord_offsetB = DIM*jnrB;
840 j_coord_offsetC = DIM*jnrC;
841 j_coord_offsetD = DIM*jnrD;
843 /* load j atom coordinates */
844 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
845 x+j_coord_offsetC,x+j_coord_offsetD,
848 /* Calculate displacement vector */
849 dx00 = _mm256_sub_pd(ix0,jx0);
850 dy00 = _mm256_sub_pd(iy0,jy0);
851 dz00 = _mm256_sub_pd(iz0,jz0);
852 dx10 = _mm256_sub_pd(ix1,jx0);
853 dy10 = _mm256_sub_pd(iy1,jy0);
854 dz10 = _mm256_sub_pd(iz1,jz0);
855 dx20 = _mm256_sub_pd(ix2,jx0);
856 dy20 = _mm256_sub_pd(iy2,jy0);
857 dz20 = _mm256_sub_pd(iz2,jz0);
859 /* Calculate squared distance and things based on it */
860 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
861 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
862 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
864 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
865 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
866 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
868 /* Load parameters for j particles */
869 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
870 charge+jnrC+0,charge+jnrD+0);
871 vdwjidx0A = 2*vdwtype[jnrA+0];
872 vdwjidx0B = 2*vdwtype[jnrB+0];
873 vdwjidx0C = 2*vdwtype[jnrC+0];
874 vdwjidx0D = 2*vdwtype[jnrD+0];
876 fjx0 = _mm256_setzero_pd();
877 fjy0 = _mm256_setzero_pd();
878 fjz0 = _mm256_setzero_pd();
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 r00 = _mm256_mul_pd(rsq00,rinv00);
886 /* Compute parameters for interactions between i and j atoms */
887 qq00 = _mm256_mul_pd(iq0,jq0);
888 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
889 vdwioffsetptr0+vdwjidx0B,
890 vdwioffsetptr0+vdwjidx0C,
891 vdwioffsetptr0+vdwjidx0D,
894 /* Calculate table index by multiplying r with table scale and truncate to integer */
895 rt = _mm256_mul_pd(r00,vftabscale);
896 vfitab = _mm256_cvttpd_epi32(rt);
897 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
898 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
900 /* CUBIC SPLINE TABLE ELECTROSTATICS */
901 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
902 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
903 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
904 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
905 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
906 Heps = _mm256_mul_pd(vfeps,H);
907 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
908 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
909 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
911 /* CUBIC SPLINE TABLE DISPERSION */
912 vfitab = _mm_add_epi32(vfitab,ifour);
913 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
914 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
915 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
916 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
917 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
918 Heps = _mm256_mul_pd(vfeps,H);
919 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
920 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
921 fvdw6 = _mm256_mul_pd(c6_00,FF);
923 /* CUBIC SPLINE TABLE REPULSION */
924 vfitab = _mm_add_epi32(vfitab,ifour);
925 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
926 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
927 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
928 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
929 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
930 Heps = _mm256_mul_pd(vfeps,H);
931 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
932 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
933 fvdw12 = _mm256_mul_pd(c12_00,FF);
934 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
936 fscal = _mm256_add_pd(felec,fvdw);
938 /* Calculate temporary vectorial force */
939 tx = _mm256_mul_pd(fscal,dx00);
940 ty = _mm256_mul_pd(fscal,dy00);
941 tz = _mm256_mul_pd(fscal,dz00);
943 /* Update vectorial force */
944 fix0 = _mm256_add_pd(fix0,tx);
945 fiy0 = _mm256_add_pd(fiy0,ty);
946 fiz0 = _mm256_add_pd(fiz0,tz);
948 fjx0 = _mm256_add_pd(fjx0,tx);
949 fjy0 = _mm256_add_pd(fjy0,ty);
950 fjz0 = _mm256_add_pd(fjz0,tz);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 r10 = _mm256_mul_pd(rsq10,rinv10);
958 /* Compute parameters for interactions between i and j atoms */
959 qq10 = _mm256_mul_pd(iq1,jq0);
961 /* Calculate table index by multiplying r with table scale and truncate to integer */
962 rt = _mm256_mul_pd(r10,vftabscale);
963 vfitab = _mm256_cvttpd_epi32(rt);
964 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
965 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
967 /* CUBIC SPLINE TABLE ELECTROSTATICS */
968 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
969 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
970 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
971 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
972 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
973 Heps = _mm256_mul_pd(vfeps,H);
974 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
975 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
976 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
980 /* Calculate temporary vectorial force */
981 tx = _mm256_mul_pd(fscal,dx10);
982 ty = _mm256_mul_pd(fscal,dy10);
983 tz = _mm256_mul_pd(fscal,dz10);
985 /* Update vectorial force */
986 fix1 = _mm256_add_pd(fix1,tx);
987 fiy1 = _mm256_add_pd(fiy1,ty);
988 fiz1 = _mm256_add_pd(fiz1,tz);
990 fjx0 = _mm256_add_pd(fjx0,tx);
991 fjy0 = _mm256_add_pd(fjy0,ty);
992 fjz0 = _mm256_add_pd(fjz0,tz);
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 r20 = _mm256_mul_pd(rsq20,rinv20);
1000 /* Compute parameters for interactions between i and j atoms */
1001 qq20 = _mm256_mul_pd(iq2,jq0);
1003 /* Calculate table index by multiplying r with table scale and truncate to integer */
1004 rt = _mm256_mul_pd(r20,vftabscale);
1005 vfitab = _mm256_cvttpd_epi32(rt);
1006 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1007 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1009 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1010 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1011 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1012 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1013 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1014 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1015 Heps = _mm256_mul_pd(vfeps,H);
1016 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1017 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1018 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1022 /* Calculate temporary vectorial force */
1023 tx = _mm256_mul_pd(fscal,dx20);
1024 ty = _mm256_mul_pd(fscal,dy20);
1025 tz = _mm256_mul_pd(fscal,dz20);
1027 /* Update vectorial force */
1028 fix2 = _mm256_add_pd(fix2,tx);
1029 fiy2 = _mm256_add_pd(fiy2,ty);
1030 fiz2 = _mm256_add_pd(fiz2,tz);
1032 fjx0 = _mm256_add_pd(fjx0,tx);
1033 fjy0 = _mm256_add_pd(fjy0,ty);
1034 fjz0 = _mm256_add_pd(fjz0,tz);
1036 fjptrA = f+j_coord_offsetA;
1037 fjptrB = f+j_coord_offsetB;
1038 fjptrC = f+j_coord_offsetC;
1039 fjptrD = f+j_coord_offsetD;
1041 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1043 /* Inner loop uses 142 flops */
1046 if(jidx<j_index_end)
1049 /* Get j neighbor index, and coordinate index */
1050 jnrlistA = jjnr[jidx];
1051 jnrlistB = jjnr[jidx+1];
1052 jnrlistC = jjnr[jidx+2];
1053 jnrlistD = jjnr[jidx+3];
1054 /* Sign of each element will be negative for non-real atoms.
1055 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1056 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1058 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1060 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1061 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1062 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1064 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1065 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1066 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1067 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1068 j_coord_offsetA = DIM*jnrA;
1069 j_coord_offsetB = DIM*jnrB;
1070 j_coord_offsetC = DIM*jnrC;
1071 j_coord_offsetD = DIM*jnrD;
1073 /* load j atom coordinates */
1074 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1075 x+j_coord_offsetC,x+j_coord_offsetD,
1078 /* Calculate displacement vector */
1079 dx00 = _mm256_sub_pd(ix0,jx0);
1080 dy00 = _mm256_sub_pd(iy0,jy0);
1081 dz00 = _mm256_sub_pd(iz0,jz0);
1082 dx10 = _mm256_sub_pd(ix1,jx0);
1083 dy10 = _mm256_sub_pd(iy1,jy0);
1084 dz10 = _mm256_sub_pd(iz1,jz0);
1085 dx20 = _mm256_sub_pd(ix2,jx0);
1086 dy20 = _mm256_sub_pd(iy2,jy0);
1087 dz20 = _mm256_sub_pd(iz2,jz0);
1089 /* Calculate squared distance and things based on it */
1090 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1091 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1092 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1094 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1095 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1096 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1098 /* Load parameters for j particles */
1099 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1100 charge+jnrC+0,charge+jnrD+0);
1101 vdwjidx0A = 2*vdwtype[jnrA+0];
1102 vdwjidx0B = 2*vdwtype[jnrB+0];
1103 vdwjidx0C = 2*vdwtype[jnrC+0];
1104 vdwjidx0D = 2*vdwtype[jnrD+0];
1106 fjx0 = _mm256_setzero_pd();
1107 fjy0 = _mm256_setzero_pd();
1108 fjz0 = _mm256_setzero_pd();
1110 /**************************
1111 * CALCULATE INTERACTIONS *
1112 **************************/
1114 r00 = _mm256_mul_pd(rsq00,rinv00);
1115 r00 = _mm256_andnot_pd(dummy_mask,r00);
1117 /* Compute parameters for interactions between i and j atoms */
1118 qq00 = _mm256_mul_pd(iq0,jq0);
1119 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1120 vdwioffsetptr0+vdwjidx0B,
1121 vdwioffsetptr0+vdwjidx0C,
1122 vdwioffsetptr0+vdwjidx0D,
1125 /* Calculate table index by multiplying r with table scale and truncate to integer */
1126 rt = _mm256_mul_pd(r00,vftabscale);
1127 vfitab = _mm256_cvttpd_epi32(rt);
1128 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1129 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1131 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1132 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1133 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1134 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1135 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1136 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1137 Heps = _mm256_mul_pd(vfeps,H);
1138 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1139 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1140 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1142 /* CUBIC SPLINE TABLE DISPERSION */
1143 vfitab = _mm_add_epi32(vfitab,ifour);
1144 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1145 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1146 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1147 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1148 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1149 Heps = _mm256_mul_pd(vfeps,H);
1150 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1151 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1152 fvdw6 = _mm256_mul_pd(c6_00,FF);
1154 /* CUBIC SPLINE TABLE REPULSION */
1155 vfitab = _mm_add_epi32(vfitab,ifour);
1156 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1157 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1158 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1159 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1160 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1161 Heps = _mm256_mul_pd(vfeps,H);
1162 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1163 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1164 fvdw12 = _mm256_mul_pd(c12_00,FF);
1165 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1167 fscal = _mm256_add_pd(felec,fvdw);
1169 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1171 /* Calculate temporary vectorial force */
1172 tx = _mm256_mul_pd(fscal,dx00);
1173 ty = _mm256_mul_pd(fscal,dy00);
1174 tz = _mm256_mul_pd(fscal,dz00);
1176 /* Update vectorial force */
1177 fix0 = _mm256_add_pd(fix0,tx);
1178 fiy0 = _mm256_add_pd(fiy0,ty);
1179 fiz0 = _mm256_add_pd(fiz0,tz);
1181 fjx0 = _mm256_add_pd(fjx0,tx);
1182 fjy0 = _mm256_add_pd(fjy0,ty);
1183 fjz0 = _mm256_add_pd(fjz0,tz);
1185 /**************************
1186 * CALCULATE INTERACTIONS *
1187 **************************/
1189 r10 = _mm256_mul_pd(rsq10,rinv10);
1190 r10 = _mm256_andnot_pd(dummy_mask,r10);
1192 /* Compute parameters for interactions between i and j atoms */
1193 qq10 = _mm256_mul_pd(iq1,jq0);
1195 /* Calculate table index by multiplying r with table scale and truncate to integer */
1196 rt = _mm256_mul_pd(r10,vftabscale);
1197 vfitab = _mm256_cvttpd_epi32(rt);
1198 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1199 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1201 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1202 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1203 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1204 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1205 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1206 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1207 Heps = _mm256_mul_pd(vfeps,H);
1208 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1209 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1210 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1214 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1216 /* Calculate temporary vectorial force */
1217 tx = _mm256_mul_pd(fscal,dx10);
1218 ty = _mm256_mul_pd(fscal,dy10);
1219 tz = _mm256_mul_pd(fscal,dz10);
1221 /* Update vectorial force */
1222 fix1 = _mm256_add_pd(fix1,tx);
1223 fiy1 = _mm256_add_pd(fiy1,ty);
1224 fiz1 = _mm256_add_pd(fiz1,tz);
1226 fjx0 = _mm256_add_pd(fjx0,tx);
1227 fjy0 = _mm256_add_pd(fjy0,ty);
1228 fjz0 = _mm256_add_pd(fjz0,tz);
1230 /**************************
1231 * CALCULATE INTERACTIONS *
1232 **************************/
1234 r20 = _mm256_mul_pd(rsq20,rinv20);
1235 r20 = _mm256_andnot_pd(dummy_mask,r20);
1237 /* Compute parameters for interactions between i and j atoms */
1238 qq20 = _mm256_mul_pd(iq2,jq0);
1240 /* Calculate table index by multiplying r with table scale and truncate to integer */
1241 rt = _mm256_mul_pd(r20,vftabscale);
1242 vfitab = _mm256_cvttpd_epi32(rt);
1243 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1244 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1246 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1247 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1248 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1249 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1250 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1251 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1252 Heps = _mm256_mul_pd(vfeps,H);
1253 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1254 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1255 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1259 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1261 /* Calculate temporary vectorial force */
1262 tx = _mm256_mul_pd(fscal,dx20);
1263 ty = _mm256_mul_pd(fscal,dy20);
1264 tz = _mm256_mul_pd(fscal,dz20);
1266 /* Update vectorial force */
1267 fix2 = _mm256_add_pd(fix2,tx);
1268 fiy2 = _mm256_add_pd(fiy2,ty);
1269 fiz2 = _mm256_add_pd(fiz2,tz);
1271 fjx0 = _mm256_add_pd(fjx0,tx);
1272 fjy0 = _mm256_add_pd(fjy0,ty);
1273 fjz0 = _mm256_add_pd(fjz0,tz);
1275 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1276 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1277 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1278 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1280 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1282 /* Inner loop uses 145 flops */
1285 /* End of innermost loop */
1287 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1288 f+i_coord_offset,fshift+i_shift_offset);
1290 /* Increment number of inner iterations */
1291 inneriter += j_index_end - j_index_start;
1293 /* Outer loop uses 18 flops */
1296 /* Increment number of outer iterations */
1299 /* Update outer/inner flops */
1301 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*145);