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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: GeneralizedBorn
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
95 __m256d minushalf = _mm256_set1_pd(-0.5);
96 real *invsqrta,*dvda,*gbtab;
98 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
102 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
104 __m128i ifour = _mm_set1_epi32(4);
105 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
107 __m256d dummy_mask,cutoff_mask;
108 __m128 tmpmask0,tmpmask1;
109 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
110 __m256d one = _mm256_set1_pd(1.0);
111 __m256d two = _mm256_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm256_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_vdw->data;
130 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
132 invsqrta = fr->invsqrta;
134 gbtabscale = _mm256_set1_pd(fr->gbtab.scale);
135 gbtab = fr->gbtab.data;
136 gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = 0;
148 for(iidx=0;iidx<4*DIM;iidx++)
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
170 fix0 = _mm256_setzero_pd();
171 fiy0 = _mm256_setzero_pd();
172 fiz0 = _mm256_setzero_pd();
174 /* Load parameters for i particles */
175 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
176 isai0 = _mm256_set1_pd(invsqrta[inr+0]);
177 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
179 /* Reset potential sums */
180 velecsum = _mm256_setzero_pd();
181 vgbsum = _mm256_setzero_pd();
182 vvdwsum = _mm256_setzero_pd();
183 dvdasum = _mm256_setzero_pd();
185 /* Start inner kernel loop */
186 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
189 /* Get j neighbor index, and coordinate index */
194 j_coord_offsetA = DIM*jnrA;
195 j_coord_offsetB = DIM*jnrB;
196 j_coord_offsetC = DIM*jnrC;
197 j_coord_offsetD = DIM*jnrD;
199 /* load j atom coordinates */
200 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
201 x+j_coord_offsetC,x+j_coord_offsetD,
204 /* Calculate displacement vector */
205 dx00 = _mm256_sub_pd(ix0,jx0);
206 dy00 = _mm256_sub_pd(iy0,jy0);
207 dz00 = _mm256_sub_pd(iz0,jz0);
209 /* Calculate squared distance and things based on it */
210 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
212 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
214 /* Load parameters for j particles */
215 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
216 charge+jnrC+0,charge+jnrD+0);
217 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
218 invsqrta+jnrC+0,invsqrta+jnrD+0);
219 vdwjidx0A = 2*vdwtype[jnrA+0];
220 vdwjidx0B = 2*vdwtype[jnrB+0];
221 vdwjidx0C = 2*vdwtype[jnrC+0];
222 vdwjidx0D = 2*vdwtype[jnrD+0];
224 /**************************
225 * CALCULATE INTERACTIONS *
226 **************************/
228 r00 = _mm256_mul_pd(rsq00,rinv00);
230 /* Compute parameters for interactions between i and j atoms */
231 qq00 = _mm256_mul_pd(iq0,jq0);
232 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
233 vdwioffsetptr0+vdwjidx0B,
234 vdwioffsetptr0+vdwjidx0C,
235 vdwioffsetptr0+vdwjidx0D,
238 /* Calculate table index by multiplying r with table scale and truncate to integer */
239 rt = _mm256_mul_pd(r00,vftabscale);
240 vfitab = _mm256_cvttpd_epi32(rt);
241 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
242 vfitab = _mm_slli_epi32(vfitab,3);
244 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
245 isaprod = _mm256_mul_pd(isai0,isaj0);
246 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
247 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
249 /* Calculate generalized born table index - this is a separate table from the normal one,
250 * but we use the same procedure by multiplying r with scale and truncating to integer.
252 rt = _mm256_mul_pd(r00,gbscale);
253 gbitab = _mm256_cvttpd_epi32(rt);
254 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
255 gbitab = _mm_slli_epi32(gbitab,2);
256 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
257 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
258 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
259 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
260 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
261 Heps = _mm256_mul_pd(gbeps,H);
262 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
263 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
264 vgb = _mm256_mul_pd(gbqqfactor,VV);
266 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
267 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
268 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
269 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
274 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
275 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
276 velec = _mm256_mul_pd(qq00,rinv00);
277 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
279 /* CUBIC SPLINE TABLE DISPERSION */
280 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
281 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
282 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
283 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
284 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
285 Heps = _mm256_mul_pd(vfeps,H);
286 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
287 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
288 vvdw6 = _mm256_mul_pd(c6_00,VV);
289 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
290 fvdw6 = _mm256_mul_pd(c6_00,FF);
292 /* CUBIC SPLINE TABLE REPULSION */
293 vfitab = _mm_add_epi32(vfitab,ifour);
294 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
295 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
296 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
297 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
298 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
299 Heps = _mm256_mul_pd(vfeps,H);
300 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
301 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
302 vvdw12 = _mm256_mul_pd(c12_00,VV);
303 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
304 fvdw12 = _mm256_mul_pd(c12_00,FF);
305 vvdw = _mm256_add_pd(vvdw12,vvdw6);
306 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
308 /* Update potential sum for this i atom from the interaction with this j atom. */
309 velecsum = _mm256_add_pd(velecsum,velec);
310 vgbsum = _mm256_add_pd(vgbsum,vgb);
311 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
313 fscal = _mm256_add_pd(felec,fvdw);
315 /* Calculate temporary vectorial force */
316 tx = _mm256_mul_pd(fscal,dx00);
317 ty = _mm256_mul_pd(fscal,dy00);
318 tz = _mm256_mul_pd(fscal,dz00);
320 /* Update vectorial force */
321 fix0 = _mm256_add_pd(fix0,tx);
322 fiy0 = _mm256_add_pd(fiy0,ty);
323 fiz0 = _mm256_add_pd(fiz0,tz);
325 fjptrA = f+j_coord_offsetA;
326 fjptrB = f+j_coord_offsetB;
327 fjptrC = f+j_coord_offsetC;
328 fjptrD = f+j_coord_offsetD;
329 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
331 /* Inner loop uses 91 flops */
337 /* Get j neighbor index, and coordinate index */
338 jnrlistA = jjnr[jidx];
339 jnrlistB = jjnr[jidx+1];
340 jnrlistC = jjnr[jidx+2];
341 jnrlistD = jjnr[jidx+3];
342 /* Sign of each element will be negative for non-real atoms.
343 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
344 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
346 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
348 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
349 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
350 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
352 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
353 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
354 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
355 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
356 j_coord_offsetA = DIM*jnrA;
357 j_coord_offsetB = DIM*jnrB;
358 j_coord_offsetC = DIM*jnrC;
359 j_coord_offsetD = DIM*jnrD;
361 /* load j atom coordinates */
362 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
363 x+j_coord_offsetC,x+j_coord_offsetD,
366 /* Calculate displacement vector */
367 dx00 = _mm256_sub_pd(ix0,jx0);
368 dy00 = _mm256_sub_pd(iy0,jy0);
369 dz00 = _mm256_sub_pd(iz0,jz0);
371 /* Calculate squared distance and things based on it */
372 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
374 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
376 /* Load parameters for j particles */
377 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
378 charge+jnrC+0,charge+jnrD+0);
379 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
380 invsqrta+jnrC+0,invsqrta+jnrD+0);
381 vdwjidx0A = 2*vdwtype[jnrA+0];
382 vdwjidx0B = 2*vdwtype[jnrB+0];
383 vdwjidx0C = 2*vdwtype[jnrC+0];
384 vdwjidx0D = 2*vdwtype[jnrD+0];
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 r00 = _mm256_mul_pd(rsq00,rinv00);
391 r00 = _mm256_andnot_pd(dummy_mask,r00);
393 /* Compute parameters for interactions between i and j atoms */
394 qq00 = _mm256_mul_pd(iq0,jq0);
395 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
396 vdwioffsetptr0+vdwjidx0B,
397 vdwioffsetptr0+vdwjidx0C,
398 vdwioffsetptr0+vdwjidx0D,
401 /* Calculate table index by multiplying r with table scale and truncate to integer */
402 rt = _mm256_mul_pd(r00,vftabscale);
403 vfitab = _mm256_cvttpd_epi32(rt);
404 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
405 vfitab = _mm_slli_epi32(vfitab,3);
407 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
408 isaprod = _mm256_mul_pd(isai0,isaj0);
409 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
410 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
412 /* Calculate generalized born table index - this is a separate table from the normal one,
413 * but we use the same procedure by multiplying r with scale and truncating to integer.
415 rt = _mm256_mul_pd(r00,gbscale);
416 gbitab = _mm256_cvttpd_epi32(rt);
417 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
418 gbitab = _mm_slli_epi32(gbitab,2);
419 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
420 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
421 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
422 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
423 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
424 Heps = _mm256_mul_pd(gbeps,H);
425 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
426 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
427 vgb = _mm256_mul_pd(gbqqfactor,VV);
429 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
430 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
431 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
432 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
433 /* 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. */
434 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
435 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
436 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
437 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
438 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
439 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
440 velec = _mm256_mul_pd(qq00,rinv00);
441 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
443 /* CUBIC SPLINE TABLE DISPERSION */
444 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
445 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
446 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
447 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
448 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
449 Heps = _mm256_mul_pd(vfeps,H);
450 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
451 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
452 vvdw6 = _mm256_mul_pd(c6_00,VV);
453 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
454 fvdw6 = _mm256_mul_pd(c6_00,FF);
456 /* CUBIC SPLINE TABLE REPULSION */
457 vfitab = _mm_add_epi32(vfitab,ifour);
458 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
459 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
460 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
461 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
462 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
463 Heps = _mm256_mul_pd(vfeps,H);
464 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
465 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
466 vvdw12 = _mm256_mul_pd(c12_00,VV);
467 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
468 fvdw12 = _mm256_mul_pd(c12_00,FF);
469 vvdw = _mm256_add_pd(vvdw12,vvdw6);
470 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
472 /* Update potential sum for this i atom from the interaction with this j atom. */
473 velec = _mm256_andnot_pd(dummy_mask,velec);
474 velecsum = _mm256_add_pd(velecsum,velec);
475 vgb = _mm256_andnot_pd(dummy_mask,vgb);
476 vgbsum = _mm256_add_pd(vgbsum,vgb);
477 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
478 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
480 fscal = _mm256_add_pd(felec,fvdw);
482 fscal = _mm256_andnot_pd(dummy_mask,fscal);
484 /* Calculate temporary vectorial force */
485 tx = _mm256_mul_pd(fscal,dx00);
486 ty = _mm256_mul_pd(fscal,dy00);
487 tz = _mm256_mul_pd(fscal,dz00);
489 /* Update vectorial force */
490 fix0 = _mm256_add_pd(fix0,tx);
491 fiy0 = _mm256_add_pd(fiy0,ty);
492 fiz0 = _mm256_add_pd(fiz0,tz);
494 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
495 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
496 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
497 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
498 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
500 /* Inner loop uses 92 flops */
503 /* End of innermost loop */
505 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
506 f+i_coord_offset,fshift+i_shift_offset);
509 /* Update potential energies */
510 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
511 gmx_mm256_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
512 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
513 dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
514 gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
516 /* Increment number of inner iterations */
517 inneriter += j_index_end - j_index_start;
519 /* Outer loop uses 10 flops */
522 /* Increment number of outer iterations */
525 /* Update outer/inner flops */
527 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
530 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_double
531 * Electrostatics interaction: GeneralizedBorn
532 * VdW interaction: CubicSplineTable
533 * Geometry: Particle-Particle
534 * Calculate force/pot: Force
537 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_double
538 (t_nblist * gmx_restrict nlist,
539 rvec * gmx_restrict xx,
540 rvec * gmx_restrict ff,
541 t_forcerec * gmx_restrict fr,
542 t_mdatoms * gmx_restrict mdatoms,
543 nb_kernel_data_t * gmx_restrict kernel_data,
544 t_nrnb * gmx_restrict nrnb)
546 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
547 * just 0 for non-waters.
548 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
549 * jnr indices corresponding to data put in the four positions in the SIMD register.
551 int i_shift_offset,i_coord_offset,outeriter,inneriter;
552 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
553 int jnrA,jnrB,jnrC,jnrD;
554 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
555 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
556 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
557 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
559 real *shiftvec,*fshift,*x,*f;
560 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
562 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
563 real * vdwioffsetptr0;
564 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
565 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
566 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
567 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
568 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
571 __m256d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
572 __m256d minushalf = _mm256_set1_pd(-0.5);
573 real *invsqrta,*dvda,*gbtab;
575 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
578 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
579 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
581 __m128i ifour = _mm_set1_epi32(4);
582 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
584 __m256d dummy_mask,cutoff_mask;
585 __m128 tmpmask0,tmpmask1;
586 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
587 __m256d one = _mm256_set1_pd(1.0);
588 __m256d two = _mm256_set1_pd(2.0);
594 jindex = nlist->jindex;
596 shiftidx = nlist->shift;
598 shiftvec = fr->shift_vec[0];
599 fshift = fr->fshift[0];
600 facel = _mm256_set1_pd(fr->epsfac);
601 charge = mdatoms->chargeA;
602 nvdwtype = fr->ntype;
604 vdwtype = mdatoms->typeA;
606 vftab = kernel_data->table_vdw->data;
607 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
609 invsqrta = fr->invsqrta;
611 gbtabscale = _mm256_set1_pd(fr->gbtab.scale);
612 gbtab = fr->gbtab.data;
613 gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
615 /* Avoid stupid compiler warnings */
616 jnrA = jnrB = jnrC = jnrD = 0;
625 for(iidx=0;iidx<4*DIM;iidx++)
630 /* Start outer loop over neighborlists */
631 for(iidx=0; iidx<nri; iidx++)
633 /* Load shift vector for this list */
634 i_shift_offset = DIM*shiftidx[iidx];
636 /* Load limits for loop over neighbors */
637 j_index_start = jindex[iidx];
638 j_index_end = jindex[iidx+1];
640 /* Get outer coordinate index */
642 i_coord_offset = DIM*inr;
644 /* Load i particle coords and add shift vector */
645 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
647 fix0 = _mm256_setzero_pd();
648 fiy0 = _mm256_setzero_pd();
649 fiz0 = _mm256_setzero_pd();
651 /* Load parameters for i particles */
652 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
653 isai0 = _mm256_set1_pd(invsqrta[inr+0]);
654 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
656 dvdasum = _mm256_setzero_pd();
658 /* Start inner kernel loop */
659 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
662 /* Get j neighbor index, and coordinate index */
667 j_coord_offsetA = DIM*jnrA;
668 j_coord_offsetB = DIM*jnrB;
669 j_coord_offsetC = DIM*jnrC;
670 j_coord_offsetD = DIM*jnrD;
672 /* load j atom coordinates */
673 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
674 x+j_coord_offsetC,x+j_coord_offsetD,
677 /* Calculate displacement vector */
678 dx00 = _mm256_sub_pd(ix0,jx0);
679 dy00 = _mm256_sub_pd(iy0,jy0);
680 dz00 = _mm256_sub_pd(iz0,jz0);
682 /* Calculate squared distance and things based on it */
683 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
685 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
687 /* Load parameters for j particles */
688 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
689 charge+jnrC+0,charge+jnrD+0);
690 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
691 invsqrta+jnrC+0,invsqrta+jnrD+0);
692 vdwjidx0A = 2*vdwtype[jnrA+0];
693 vdwjidx0B = 2*vdwtype[jnrB+0];
694 vdwjidx0C = 2*vdwtype[jnrC+0];
695 vdwjidx0D = 2*vdwtype[jnrD+0];
697 /**************************
698 * CALCULATE INTERACTIONS *
699 **************************/
701 r00 = _mm256_mul_pd(rsq00,rinv00);
703 /* Compute parameters for interactions between i and j atoms */
704 qq00 = _mm256_mul_pd(iq0,jq0);
705 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
706 vdwioffsetptr0+vdwjidx0B,
707 vdwioffsetptr0+vdwjidx0C,
708 vdwioffsetptr0+vdwjidx0D,
711 /* Calculate table index by multiplying r with table scale and truncate to integer */
712 rt = _mm256_mul_pd(r00,vftabscale);
713 vfitab = _mm256_cvttpd_epi32(rt);
714 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
715 vfitab = _mm_slli_epi32(vfitab,3);
717 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
718 isaprod = _mm256_mul_pd(isai0,isaj0);
719 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
720 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
722 /* Calculate generalized born table index - this is a separate table from the normal one,
723 * but we use the same procedure by multiplying r with scale and truncating to integer.
725 rt = _mm256_mul_pd(r00,gbscale);
726 gbitab = _mm256_cvttpd_epi32(rt);
727 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
728 gbitab = _mm_slli_epi32(gbitab,2);
729 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
730 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
731 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
732 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
733 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
734 Heps = _mm256_mul_pd(gbeps,H);
735 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
736 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
737 vgb = _mm256_mul_pd(gbqqfactor,VV);
739 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
740 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
741 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
742 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
747 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
748 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
749 velec = _mm256_mul_pd(qq00,rinv00);
750 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
752 /* CUBIC SPLINE TABLE DISPERSION */
753 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
754 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
755 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
756 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
757 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
758 Heps = _mm256_mul_pd(vfeps,H);
759 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
760 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
761 fvdw6 = _mm256_mul_pd(c6_00,FF);
763 /* CUBIC SPLINE TABLE REPULSION */
764 vfitab = _mm_add_epi32(vfitab,ifour);
765 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
766 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
767 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
768 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
769 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
770 Heps = _mm256_mul_pd(vfeps,H);
771 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
772 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
773 fvdw12 = _mm256_mul_pd(c12_00,FF);
774 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
776 fscal = _mm256_add_pd(felec,fvdw);
778 /* Calculate temporary vectorial force */
779 tx = _mm256_mul_pd(fscal,dx00);
780 ty = _mm256_mul_pd(fscal,dy00);
781 tz = _mm256_mul_pd(fscal,dz00);
783 /* Update vectorial force */
784 fix0 = _mm256_add_pd(fix0,tx);
785 fiy0 = _mm256_add_pd(fiy0,ty);
786 fiz0 = _mm256_add_pd(fiz0,tz);
788 fjptrA = f+j_coord_offsetA;
789 fjptrB = f+j_coord_offsetB;
790 fjptrC = f+j_coord_offsetC;
791 fjptrD = f+j_coord_offsetD;
792 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
794 /* Inner loop uses 81 flops */
800 /* Get j neighbor index, and coordinate index */
801 jnrlistA = jjnr[jidx];
802 jnrlistB = jjnr[jidx+1];
803 jnrlistC = jjnr[jidx+2];
804 jnrlistD = jjnr[jidx+3];
805 /* Sign of each element will be negative for non-real atoms.
806 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
807 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
809 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
811 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
812 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
813 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
815 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
816 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
817 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
818 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
819 j_coord_offsetA = DIM*jnrA;
820 j_coord_offsetB = DIM*jnrB;
821 j_coord_offsetC = DIM*jnrC;
822 j_coord_offsetD = DIM*jnrD;
824 /* load j atom coordinates */
825 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
826 x+j_coord_offsetC,x+j_coord_offsetD,
829 /* Calculate displacement vector */
830 dx00 = _mm256_sub_pd(ix0,jx0);
831 dy00 = _mm256_sub_pd(iy0,jy0);
832 dz00 = _mm256_sub_pd(iz0,jz0);
834 /* Calculate squared distance and things based on it */
835 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
837 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
839 /* Load parameters for j particles */
840 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
841 charge+jnrC+0,charge+jnrD+0);
842 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
843 invsqrta+jnrC+0,invsqrta+jnrD+0);
844 vdwjidx0A = 2*vdwtype[jnrA+0];
845 vdwjidx0B = 2*vdwtype[jnrB+0];
846 vdwjidx0C = 2*vdwtype[jnrC+0];
847 vdwjidx0D = 2*vdwtype[jnrD+0];
849 /**************************
850 * CALCULATE INTERACTIONS *
851 **************************/
853 r00 = _mm256_mul_pd(rsq00,rinv00);
854 r00 = _mm256_andnot_pd(dummy_mask,r00);
856 /* Compute parameters for interactions between i and j atoms */
857 qq00 = _mm256_mul_pd(iq0,jq0);
858 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
859 vdwioffsetptr0+vdwjidx0B,
860 vdwioffsetptr0+vdwjidx0C,
861 vdwioffsetptr0+vdwjidx0D,
864 /* Calculate table index by multiplying r with table scale and truncate to integer */
865 rt = _mm256_mul_pd(r00,vftabscale);
866 vfitab = _mm256_cvttpd_epi32(rt);
867 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
868 vfitab = _mm_slli_epi32(vfitab,3);
870 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
871 isaprod = _mm256_mul_pd(isai0,isaj0);
872 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
873 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
875 /* Calculate generalized born table index - this is a separate table from the normal one,
876 * but we use the same procedure by multiplying r with scale and truncating to integer.
878 rt = _mm256_mul_pd(r00,gbscale);
879 gbitab = _mm256_cvttpd_epi32(rt);
880 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
881 gbitab = _mm_slli_epi32(gbitab,2);
882 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
883 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
884 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
885 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
886 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
887 Heps = _mm256_mul_pd(gbeps,H);
888 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
889 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
890 vgb = _mm256_mul_pd(gbqqfactor,VV);
892 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
893 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
894 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
895 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
896 /* 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. */
897 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
898 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
899 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
900 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
901 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
902 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
903 velec = _mm256_mul_pd(qq00,rinv00);
904 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
906 /* CUBIC SPLINE TABLE DISPERSION */
907 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
908 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
909 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
910 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
911 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
912 Heps = _mm256_mul_pd(vfeps,H);
913 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
914 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
915 fvdw6 = _mm256_mul_pd(c6_00,FF);
917 /* CUBIC SPLINE TABLE REPULSION */
918 vfitab = _mm_add_epi32(vfitab,ifour);
919 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
920 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
921 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
922 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
923 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
924 Heps = _mm256_mul_pd(vfeps,H);
925 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
926 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
927 fvdw12 = _mm256_mul_pd(c12_00,FF);
928 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
930 fscal = _mm256_add_pd(felec,fvdw);
932 fscal = _mm256_andnot_pd(dummy_mask,fscal);
934 /* Calculate temporary vectorial force */
935 tx = _mm256_mul_pd(fscal,dx00);
936 ty = _mm256_mul_pd(fscal,dy00);
937 tz = _mm256_mul_pd(fscal,dz00);
939 /* Update vectorial force */
940 fix0 = _mm256_add_pd(fix0,tx);
941 fiy0 = _mm256_add_pd(fiy0,ty);
942 fiz0 = _mm256_add_pd(fiz0,tz);
944 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
945 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
946 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
947 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
948 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
950 /* Inner loop uses 82 flops */
953 /* End of innermost loop */
955 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
956 f+i_coord_offset,fshift+i_shift_offset);
958 dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
959 gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
961 /* Increment number of inner iterations */
962 inneriter += j_index_end - j_index_start;
964 /* Outer loop uses 7 flops */
967 /* Increment number of outer iterations */
970 /* Update outer/inner flops */
972 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*82);