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_ElecGB_VdwCSTab_GeomP1P1_VF_avx_256_double
38 * Electrostatics interaction: GeneralizedBorn
39 * VdW interaction: CubicSplineTable
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
73 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
75 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
78 __m256d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
79 __m256d minushalf = _mm256_set1_pd(-0.5);
80 real *invsqrta,*dvda,*gbtab;
82 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
85 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
86 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
88 __m128i ifour = _mm_set1_epi32(4);
89 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
91 __m256d dummy_mask,cutoff_mask;
92 __m128 tmpmask0,tmpmask1;
93 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
94 __m256d one = _mm256_set1_pd(1.0);
95 __m256d two = _mm256_set1_pd(2.0);
101 jindex = nlist->jindex;
103 shiftidx = nlist->shift;
105 shiftvec = fr->shift_vec[0];
106 fshift = fr->fshift[0];
107 facel = _mm256_set1_pd(fr->epsfac);
108 charge = mdatoms->chargeA;
109 nvdwtype = fr->ntype;
111 vdwtype = mdatoms->typeA;
113 vftab = kernel_data->table_vdw->data;
114 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
116 invsqrta = fr->invsqrta;
118 gbtabscale = _mm256_set1_pd(fr->gbtab.scale);
119 gbtab = fr->gbtab.data;
120 gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = 0;
132 for(iidx=0;iidx<4*DIM;iidx++)
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _mm256_setzero_pd();
155 fiy0 = _mm256_setzero_pd();
156 fiz0 = _mm256_setzero_pd();
158 /* Load parameters for i particles */
159 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
160 isai0 = _mm256_set1_pd(invsqrta[inr+0]);
161 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
163 /* Reset potential sums */
164 velecsum = _mm256_setzero_pd();
165 vgbsum = _mm256_setzero_pd();
166 vvdwsum = _mm256_setzero_pd();
167 dvdasum = _mm256_setzero_pd();
169 /* Start inner kernel loop */
170 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
173 /* Get j neighbor index, and coordinate index */
178 j_coord_offsetA = DIM*jnrA;
179 j_coord_offsetB = DIM*jnrB;
180 j_coord_offsetC = DIM*jnrC;
181 j_coord_offsetD = DIM*jnrD;
183 /* load j atom coordinates */
184 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
185 x+j_coord_offsetC,x+j_coord_offsetD,
188 /* Calculate displacement vector */
189 dx00 = _mm256_sub_pd(ix0,jx0);
190 dy00 = _mm256_sub_pd(iy0,jy0);
191 dz00 = _mm256_sub_pd(iz0,jz0);
193 /* Calculate squared distance and things based on it */
194 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
196 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
198 /* Load parameters for j particles */
199 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
200 charge+jnrC+0,charge+jnrD+0);
201 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
202 invsqrta+jnrC+0,invsqrta+jnrD+0);
203 vdwjidx0A = 2*vdwtype[jnrA+0];
204 vdwjidx0B = 2*vdwtype[jnrB+0];
205 vdwjidx0C = 2*vdwtype[jnrC+0];
206 vdwjidx0D = 2*vdwtype[jnrD+0];
208 /**************************
209 * CALCULATE INTERACTIONS *
210 **************************/
212 r00 = _mm256_mul_pd(rsq00,rinv00);
214 /* Compute parameters for interactions between i and j atoms */
215 qq00 = _mm256_mul_pd(iq0,jq0);
216 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
217 vdwioffsetptr0+vdwjidx0B,
218 vdwioffsetptr0+vdwjidx0C,
219 vdwioffsetptr0+vdwjidx0D,
222 /* Calculate table index by multiplying r with table scale and truncate to integer */
223 rt = _mm256_mul_pd(r00,vftabscale);
224 vfitab = _mm256_cvttpd_epi32(rt);
225 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
226 vfitab = _mm_slli_epi32(vfitab,3);
228 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
229 isaprod = _mm256_mul_pd(isai0,isaj0);
230 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
231 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
233 /* Calculate generalized born table index - this is a separate table from the normal one,
234 * but we use the same procedure by multiplying r with scale and truncating to integer.
236 rt = _mm256_mul_pd(r00,gbscale);
237 gbitab = _mm256_cvttpd_epi32(rt);
238 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
239 gbitab = _mm_slli_epi32(gbitab,2);
240 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
241 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
242 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
243 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
244 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
245 Heps = _mm256_mul_pd(gbeps,H);
246 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
247 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
248 vgb = _mm256_mul_pd(gbqqfactor,VV);
250 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
251 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
252 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
253 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
258 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
259 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
260 velec = _mm256_mul_pd(qq00,rinv00);
261 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
263 /* CUBIC SPLINE TABLE DISPERSION */
264 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
265 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
266 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
267 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
268 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
269 Heps = _mm256_mul_pd(vfeps,H);
270 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
271 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
272 vvdw6 = _mm256_mul_pd(c6_00,VV);
273 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
274 fvdw6 = _mm256_mul_pd(c6_00,FF);
276 /* CUBIC SPLINE TABLE REPULSION */
277 vfitab = _mm_add_epi32(vfitab,ifour);
278 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
279 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
280 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
281 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
282 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
283 Heps = _mm256_mul_pd(vfeps,H);
284 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
285 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
286 vvdw12 = _mm256_mul_pd(c12_00,VV);
287 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
288 fvdw12 = _mm256_mul_pd(c12_00,FF);
289 vvdw = _mm256_add_pd(vvdw12,vvdw6);
290 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
292 /* Update potential sum for this i atom from the interaction with this j atom. */
293 velecsum = _mm256_add_pd(velecsum,velec);
294 vgbsum = _mm256_add_pd(vgbsum,vgb);
295 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
297 fscal = _mm256_add_pd(felec,fvdw);
299 /* Calculate temporary vectorial force */
300 tx = _mm256_mul_pd(fscal,dx00);
301 ty = _mm256_mul_pd(fscal,dy00);
302 tz = _mm256_mul_pd(fscal,dz00);
304 /* Update vectorial force */
305 fix0 = _mm256_add_pd(fix0,tx);
306 fiy0 = _mm256_add_pd(fiy0,ty);
307 fiz0 = _mm256_add_pd(fiz0,tz);
309 fjptrA = f+j_coord_offsetA;
310 fjptrB = f+j_coord_offsetB;
311 fjptrC = f+j_coord_offsetC;
312 fjptrD = f+j_coord_offsetD;
313 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
315 /* Inner loop uses 91 flops */
321 /* Get j neighbor index, and coordinate index */
322 jnrlistA = jjnr[jidx];
323 jnrlistB = jjnr[jidx+1];
324 jnrlistC = jjnr[jidx+2];
325 jnrlistD = jjnr[jidx+3];
326 /* Sign of each element will be negative for non-real atoms.
327 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
328 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
330 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
332 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
333 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
334 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
336 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
337 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
338 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
339 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
340 j_coord_offsetA = DIM*jnrA;
341 j_coord_offsetB = DIM*jnrB;
342 j_coord_offsetC = DIM*jnrC;
343 j_coord_offsetD = DIM*jnrD;
345 /* load j atom coordinates */
346 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
347 x+j_coord_offsetC,x+j_coord_offsetD,
350 /* Calculate displacement vector */
351 dx00 = _mm256_sub_pd(ix0,jx0);
352 dy00 = _mm256_sub_pd(iy0,jy0);
353 dz00 = _mm256_sub_pd(iz0,jz0);
355 /* Calculate squared distance and things based on it */
356 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
358 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
360 /* Load parameters for j particles */
361 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
362 charge+jnrC+0,charge+jnrD+0);
363 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
364 invsqrta+jnrC+0,invsqrta+jnrD+0);
365 vdwjidx0A = 2*vdwtype[jnrA+0];
366 vdwjidx0B = 2*vdwtype[jnrB+0];
367 vdwjidx0C = 2*vdwtype[jnrC+0];
368 vdwjidx0D = 2*vdwtype[jnrD+0];
370 /**************************
371 * CALCULATE INTERACTIONS *
372 **************************/
374 r00 = _mm256_mul_pd(rsq00,rinv00);
375 r00 = _mm256_andnot_pd(dummy_mask,r00);
377 /* Compute parameters for interactions between i and j atoms */
378 qq00 = _mm256_mul_pd(iq0,jq0);
379 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
380 vdwioffsetptr0+vdwjidx0B,
381 vdwioffsetptr0+vdwjidx0C,
382 vdwioffsetptr0+vdwjidx0D,
385 /* Calculate table index by multiplying r with table scale and truncate to integer */
386 rt = _mm256_mul_pd(r00,vftabscale);
387 vfitab = _mm256_cvttpd_epi32(rt);
388 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
389 vfitab = _mm_slli_epi32(vfitab,3);
391 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
392 isaprod = _mm256_mul_pd(isai0,isaj0);
393 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
394 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
396 /* Calculate generalized born table index - this is a separate table from the normal one,
397 * but we use the same procedure by multiplying r with scale and truncating to integer.
399 rt = _mm256_mul_pd(r00,gbscale);
400 gbitab = _mm256_cvttpd_epi32(rt);
401 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
402 gbitab = _mm_slli_epi32(gbitab,2);
403 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
404 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
405 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
406 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
407 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
408 Heps = _mm256_mul_pd(gbeps,H);
409 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
410 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
411 vgb = _mm256_mul_pd(gbqqfactor,VV);
413 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
414 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
415 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
416 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
417 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
418 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
419 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
420 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
421 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
422 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
423 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
424 velec = _mm256_mul_pd(qq00,rinv00);
425 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
427 /* CUBIC SPLINE TABLE DISPERSION */
428 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
429 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
430 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
431 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
432 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
433 Heps = _mm256_mul_pd(vfeps,H);
434 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
435 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
436 vvdw6 = _mm256_mul_pd(c6_00,VV);
437 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
438 fvdw6 = _mm256_mul_pd(c6_00,FF);
440 /* CUBIC SPLINE TABLE REPULSION */
441 vfitab = _mm_add_epi32(vfitab,ifour);
442 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
443 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
444 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
445 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
446 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
447 Heps = _mm256_mul_pd(vfeps,H);
448 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
449 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
450 vvdw12 = _mm256_mul_pd(c12_00,VV);
451 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
452 fvdw12 = _mm256_mul_pd(c12_00,FF);
453 vvdw = _mm256_add_pd(vvdw12,vvdw6);
454 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
456 /* Update potential sum for this i atom from the interaction with this j atom. */
457 velec = _mm256_andnot_pd(dummy_mask,velec);
458 velecsum = _mm256_add_pd(velecsum,velec);
459 vgb = _mm256_andnot_pd(dummy_mask,vgb);
460 vgbsum = _mm256_add_pd(vgbsum,vgb);
461 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
462 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
464 fscal = _mm256_add_pd(felec,fvdw);
466 fscal = _mm256_andnot_pd(dummy_mask,fscal);
468 /* Calculate temporary vectorial force */
469 tx = _mm256_mul_pd(fscal,dx00);
470 ty = _mm256_mul_pd(fscal,dy00);
471 tz = _mm256_mul_pd(fscal,dz00);
473 /* Update vectorial force */
474 fix0 = _mm256_add_pd(fix0,tx);
475 fiy0 = _mm256_add_pd(fiy0,ty);
476 fiz0 = _mm256_add_pd(fiz0,tz);
478 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
479 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
480 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
481 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
482 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
484 /* Inner loop uses 92 flops */
487 /* End of innermost loop */
489 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
490 f+i_coord_offset,fshift+i_shift_offset);
493 /* Update potential energies */
494 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
495 gmx_mm256_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
496 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
497 dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
498 gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
500 /* Increment number of inner iterations */
501 inneriter += j_index_end - j_index_start;
503 /* Outer loop uses 10 flops */
506 /* Increment number of outer iterations */
509 /* Update outer/inner flops */
511 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
514 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_double
515 * Electrostatics interaction: GeneralizedBorn
516 * VdW interaction: CubicSplineTable
517 * Geometry: Particle-Particle
518 * Calculate force/pot: Force
521 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_double
522 (t_nblist * gmx_restrict nlist,
523 rvec * gmx_restrict xx,
524 rvec * gmx_restrict ff,
525 t_forcerec * gmx_restrict fr,
526 t_mdatoms * gmx_restrict mdatoms,
527 nb_kernel_data_t * gmx_restrict kernel_data,
528 t_nrnb * gmx_restrict nrnb)
530 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
531 * just 0 for non-waters.
532 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
533 * jnr indices corresponding to data put in the four positions in the SIMD register.
535 int i_shift_offset,i_coord_offset,outeriter,inneriter;
536 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
537 int jnrA,jnrB,jnrC,jnrD;
538 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
539 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
540 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
541 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
543 real *shiftvec,*fshift,*x,*f;
544 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
546 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
547 real * vdwioffsetptr0;
548 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
549 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
550 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
551 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
552 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
555 __m256d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
556 __m256d minushalf = _mm256_set1_pd(-0.5);
557 real *invsqrta,*dvda,*gbtab;
559 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
562 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
563 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
565 __m128i ifour = _mm_set1_epi32(4);
566 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
568 __m256d dummy_mask,cutoff_mask;
569 __m128 tmpmask0,tmpmask1;
570 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
571 __m256d one = _mm256_set1_pd(1.0);
572 __m256d two = _mm256_set1_pd(2.0);
578 jindex = nlist->jindex;
580 shiftidx = nlist->shift;
582 shiftvec = fr->shift_vec[0];
583 fshift = fr->fshift[0];
584 facel = _mm256_set1_pd(fr->epsfac);
585 charge = mdatoms->chargeA;
586 nvdwtype = fr->ntype;
588 vdwtype = mdatoms->typeA;
590 vftab = kernel_data->table_vdw->data;
591 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
593 invsqrta = fr->invsqrta;
595 gbtabscale = _mm256_set1_pd(fr->gbtab.scale);
596 gbtab = fr->gbtab.data;
597 gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
599 /* Avoid stupid compiler warnings */
600 jnrA = jnrB = jnrC = jnrD = 0;
609 for(iidx=0;iidx<4*DIM;iidx++)
614 /* Start outer loop over neighborlists */
615 for(iidx=0; iidx<nri; iidx++)
617 /* Load shift vector for this list */
618 i_shift_offset = DIM*shiftidx[iidx];
620 /* Load limits for loop over neighbors */
621 j_index_start = jindex[iidx];
622 j_index_end = jindex[iidx+1];
624 /* Get outer coordinate index */
626 i_coord_offset = DIM*inr;
628 /* Load i particle coords and add shift vector */
629 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
631 fix0 = _mm256_setzero_pd();
632 fiy0 = _mm256_setzero_pd();
633 fiz0 = _mm256_setzero_pd();
635 /* Load parameters for i particles */
636 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
637 isai0 = _mm256_set1_pd(invsqrta[inr+0]);
638 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
640 dvdasum = _mm256_setzero_pd();
642 /* Start inner kernel loop */
643 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
646 /* Get j neighbor index, and coordinate index */
651 j_coord_offsetA = DIM*jnrA;
652 j_coord_offsetB = DIM*jnrB;
653 j_coord_offsetC = DIM*jnrC;
654 j_coord_offsetD = DIM*jnrD;
656 /* load j atom coordinates */
657 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
658 x+j_coord_offsetC,x+j_coord_offsetD,
661 /* Calculate displacement vector */
662 dx00 = _mm256_sub_pd(ix0,jx0);
663 dy00 = _mm256_sub_pd(iy0,jy0);
664 dz00 = _mm256_sub_pd(iz0,jz0);
666 /* Calculate squared distance and things based on it */
667 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
669 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
671 /* Load parameters for j particles */
672 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
673 charge+jnrC+0,charge+jnrD+0);
674 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
675 invsqrta+jnrC+0,invsqrta+jnrD+0);
676 vdwjidx0A = 2*vdwtype[jnrA+0];
677 vdwjidx0B = 2*vdwtype[jnrB+0];
678 vdwjidx0C = 2*vdwtype[jnrC+0];
679 vdwjidx0D = 2*vdwtype[jnrD+0];
681 /**************************
682 * CALCULATE INTERACTIONS *
683 **************************/
685 r00 = _mm256_mul_pd(rsq00,rinv00);
687 /* Compute parameters for interactions between i and j atoms */
688 qq00 = _mm256_mul_pd(iq0,jq0);
689 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
690 vdwioffsetptr0+vdwjidx0B,
691 vdwioffsetptr0+vdwjidx0C,
692 vdwioffsetptr0+vdwjidx0D,
695 /* Calculate table index by multiplying r with table scale and truncate to integer */
696 rt = _mm256_mul_pd(r00,vftabscale);
697 vfitab = _mm256_cvttpd_epi32(rt);
698 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
699 vfitab = _mm_slli_epi32(vfitab,3);
701 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
702 isaprod = _mm256_mul_pd(isai0,isaj0);
703 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
704 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
706 /* Calculate generalized born table index - this is a separate table from the normal one,
707 * but we use the same procedure by multiplying r with scale and truncating to integer.
709 rt = _mm256_mul_pd(r00,gbscale);
710 gbitab = _mm256_cvttpd_epi32(rt);
711 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
712 gbitab = _mm_slli_epi32(gbitab,2);
713 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
714 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
715 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
716 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
717 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
718 Heps = _mm256_mul_pd(gbeps,H);
719 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
720 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
721 vgb = _mm256_mul_pd(gbqqfactor,VV);
723 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
724 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
725 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
726 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
731 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
732 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
733 velec = _mm256_mul_pd(qq00,rinv00);
734 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
736 /* CUBIC SPLINE TABLE DISPERSION */
737 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
738 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
739 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
740 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
741 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
742 Heps = _mm256_mul_pd(vfeps,H);
743 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
744 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
745 fvdw6 = _mm256_mul_pd(c6_00,FF);
747 /* CUBIC SPLINE TABLE REPULSION */
748 vfitab = _mm_add_epi32(vfitab,ifour);
749 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
750 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
751 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
752 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
753 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
754 Heps = _mm256_mul_pd(vfeps,H);
755 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
756 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
757 fvdw12 = _mm256_mul_pd(c12_00,FF);
758 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
760 fscal = _mm256_add_pd(felec,fvdw);
762 /* Calculate temporary vectorial force */
763 tx = _mm256_mul_pd(fscal,dx00);
764 ty = _mm256_mul_pd(fscal,dy00);
765 tz = _mm256_mul_pd(fscal,dz00);
767 /* Update vectorial force */
768 fix0 = _mm256_add_pd(fix0,tx);
769 fiy0 = _mm256_add_pd(fiy0,ty);
770 fiz0 = _mm256_add_pd(fiz0,tz);
772 fjptrA = f+j_coord_offsetA;
773 fjptrB = f+j_coord_offsetB;
774 fjptrC = f+j_coord_offsetC;
775 fjptrD = f+j_coord_offsetD;
776 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
778 /* Inner loop uses 81 flops */
784 /* Get j neighbor index, and coordinate index */
785 jnrlistA = jjnr[jidx];
786 jnrlistB = jjnr[jidx+1];
787 jnrlistC = jjnr[jidx+2];
788 jnrlistD = jjnr[jidx+3];
789 /* Sign of each element will be negative for non-real atoms.
790 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
791 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
793 tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
795 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
796 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
797 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
799 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
800 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
801 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
802 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
803 j_coord_offsetA = DIM*jnrA;
804 j_coord_offsetB = DIM*jnrB;
805 j_coord_offsetC = DIM*jnrC;
806 j_coord_offsetD = DIM*jnrD;
808 /* load j atom coordinates */
809 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
810 x+j_coord_offsetC,x+j_coord_offsetD,
813 /* Calculate displacement vector */
814 dx00 = _mm256_sub_pd(ix0,jx0);
815 dy00 = _mm256_sub_pd(iy0,jy0);
816 dz00 = _mm256_sub_pd(iz0,jz0);
818 /* Calculate squared distance and things based on it */
819 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
821 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
823 /* Load parameters for j particles */
824 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
825 charge+jnrC+0,charge+jnrD+0);
826 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
827 invsqrta+jnrC+0,invsqrta+jnrD+0);
828 vdwjidx0A = 2*vdwtype[jnrA+0];
829 vdwjidx0B = 2*vdwtype[jnrB+0];
830 vdwjidx0C = 2*vdwtype[jnrC+0];
831 vdwjidx0D = 2*vdwtype[jnrD+0];
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 r00 = _mm256_mul_pd(rsq00,rinv00);
838 r00 = _mm256_andnot_pd(dummy_mask,r00);
840 /* Compute parameters for interactions between i and j atoms */
841 qq00 = _mm256_mul_pd(iq0,jq0);
842 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
843 vdwioffsetptr0+vdwjidx0B,
844 vdwioffsetptr0+vdwjidx0C,
845 vdwioffsetptr0+vdwjidx0D,
848 /* Calculate table index by multiplying r with table scale and truncate to integer */
849 rt = _mm256_mul_pd(r00,vftabscale);
850 vfitab = _mm256_cvttpd_epi32(rt);
851 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
852 vfitab = _mm_slli_epi32(vfitab,3);
854 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
855 isaprod = _mm256_mul_pd(isai0,isaj0);
856 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
857 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
859 /* Calculate generalized born table index - this is a separate table from the normal one,
860 * but we use the same procedure by multiplying r with scale and truncating to integer.
862 rt = _mm256_mul_pd(r00,gbscale);
863 gbitab = _mm256_cvttpd_epi32(rt);
864 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
865 gbitab = _mm_slli_epi32(gbitab,2);
866 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
867 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
868 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
869 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
870 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
871 Heps = _mm256_mul_pd(gbeps,H);
872 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
873 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
874 vgb = _mm256_mul_pd(gbqqfactor,VV);
876 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
877 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
878 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
879 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
880 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
881 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
882 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
883 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
884 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
885 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
886 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
887 velec = _mm256_mul_pd(qq00,rinv00);
888 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
890 /* CUBIC SPLINE TABLE DISPERSION */
891 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
892 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
893 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
894 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
895 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
896 Heps = _mm256_mul_pd(vfeps,H);
897 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
898 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
899 fvdw6 = _mm256_mul_pd(c6_00,FF);
901 /* CUBIC SPLINE TABLE REPULSION */
902 vfitab = _mm_add_epi32(vfitab,ifour);
903 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
904 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
905 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
906 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
907 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
908 Heps = _mm256_mul_pd(vfeps,H);
909 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
910 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
911 fvdw12 = _mm256_mul_pd(c12_00,FF);
912 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
914 fscal = _mm256_add_pd(felec,fvdw);
916 fscal = _mm256_andnot_pd(dummy_mask,fscal);
918 /* Calculate temporary vectorial force */
919 tx = _mm256_mul_pd(fscal,dx00);
920 ty = _mm256_mul_pd(fscal,dy00);
921 tz = _mm256_mul_pd(fscal,dz00);
923 /* Update vectorial force */
924 fix0 = _mm256_add_pd(fix0,tx);
925 fiy0 = _mm256_add_pd(fiy0,ty);
926 fiz0 = _mm256_add_pd(fiz0,tz);
928 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
929 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
930 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
931 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
932 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
934 /* Inner loop uses 82 flops */
937 /* End of innermost loop */
939 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
940 f+i_coord_offset,fshift+i_shift_offset);
942 dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
943 gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
945 /* Increment number of inner iterations */
946 inneriter += j_index_end - j_index_start;
948 /* Outer loop uses 7 flops */
951 /* Increment number of outer iterations */
954 /* Update outer/inner flops */
956 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*82);