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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 "gromacs/simd/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_unused * 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 dvdatmp = _mm256_andnot_pd(dummy_mask,dvdatmp);
433 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
434 /* 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. */
435 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
436 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
437 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
438 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
439 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
440 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
441 velec = _mm256_mul_pd(qq00,rinv00);
442 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
444 /* CUBIC SPLINE TABLE DISPERSION */
445 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
446 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
447 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
448 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
449 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
450 Heps = _mm256_mul_pd(vfeps,H);
451 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
452 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
453 vvdw6 = _mm256_mul_pd(c6_00,VV);
454 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
455 fvdw6 = _mm256_mul_pd(c6_00,FF);
457 /* CUBIC SPLINE TABLE REPULSION */
458 vfitab = _mm_add_epi32(vfitab,ifour);
459 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
460 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
461 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
462 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
463 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
464 Heps = _mm256_mul_pd(vfeps,H);
465 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
466 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
467 vvdw12 = _mm256_mul_pd(c12_00,VV);
468 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
469 fvdw12 = _mm256_mul_pd(c12_00,FF);
470 vvdw = _mm256_add_pd(vvdw12,vvdw6);
471 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velec = _mm256_andnot_pd(dummy_mask,velec);
475 velecsum = _mm256_add_pd(velecsum,velec);
476 vgb = _mm256_andnot_pd(dummy_mask,vgb);
477 vgbsum = _mm256_add_pd(vgbsum,vgb);
478 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
479 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
481 fscal = _mm256_add_pd(felec,fvdw);
483 fscal = _mm256_andnot_pd(dummy_mask,fscal);
485 /* Calculate temporary vectorial force */
486 tx = _mm256_mul_pd(fscal,dx00);
487 ty = _mm256_mul_pd(fscal,dy00);
488 tz = _mm256_mul_pd(fscal,dz00);
490 /* Update vectorial force */
491 fix0 = _mm256_add_pd(fix0,tx);
492 fiy0 = _mm256_add_pd(fiy0,ty);
493 fiz0 = _mm256_add_pd(fiz0,tz);
495 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
496 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
497 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
498 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
499 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
501 /* Inner loop uses 92 flops */
504 /* End of innermost loop */
506 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
507 f+i_coord_offset,fshift+i_shift_offset);
510 /* Update potential energies */
511 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
512 gmx_mm256_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
513 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
514 dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
515 gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
517 /* Increment number of inner iterations */
518 inneriter += j_index_end - j_index_start;
520 /* Outer loop uses 10 flops */
523 /* Increment number of outer iterations */
526 /* Update outer/inner flops */
528 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
531 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_double
532 * Electrostatics interaction: GeneralizedBorn
533 * VdW interaction: CubicSplineTable
534 * Geometry: Particle-Particle
535 * Calculate force/pot: Force
538 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_double
539 (t_nblist * gmx_restrict nlist,
540 rvec * gmx_restrict xx,
541 rvec * gmx_restrict ff,
542 t_forcerec * gmx_restrict fr,
543 t_mdatoms * gmx_restrict mdatoms,
544 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
545 t_nrnb * gmx_restrict nrnb)
547 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
548 * just 0 for non-waters.
549 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
550 * jnr indices corresponding to data put in the four positions in the SIMD register.
552 int i_shift_offset,i_coord_offset,outeriter,inneriter;
553 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
554 int jnrA,jnrB,jnrC,jnrD;
555 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
556 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
557 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
558 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
560 real *shiftvec,*fshift,*x,*f;
561 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
563 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
564 real * vdwioffsetptr0;
565 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
566 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
567 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
568 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
569 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
572 __m256d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
573 __m256d minushalf = _mm256_set1_pd(-0.5);
574 real *invsqrta,*dvda,*gbtab;
576 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
579 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
580 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
582 __m128i ifour = _mm_set1_epi32(4);
583 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
585 __m256d dummy_mask,cutoff_mask;
586 __m128 tmpmask0,tmpmask1;
587 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
588 __m256d one = _mm256_set1_pd(1.0);
589 __m256d two = _mm256_set1_pd(2.0);
595 jindex = nlist->jindex;
597 shiftidx = nlist->shift;
599 shiftvec = fr->shift_vec[0];
600 fshift = fr->fshift[0];
601 facel = _mm256_set1_pd(fr->epsfac);
602 charge = mdatoms->chargeA;
603 nvdwtype = fr->ntype;
605 vdwtype = mdatoms->typeA;
607 vftab = kernel_data->table_vdw->data;
608 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
610 invsqrta = fr->invsqrta;
612 gbtabscale = _mm256_set1_pd(fr->gbtab.scale);
613 gbtab = fr->gbtab.data;
614 gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
616 /* Avoid stupid compiler warnings */
617 jnrA = jnrB = jnrC = jnrD = 0;
626 for(iidx=0;iidx<4*DIM;iidx++)
631 /* Start outer loop over neighborlists */
632 for(iidx=0; iidx<nri; iidx++)
634 /* Load shift vector for this list */
635 i_shift_offset = DIM*shiftidx[iidx];
637 /* Load limits for loop over neighbors */
638 j_index_start = jindex[iidx];
639 j_index_end = jindex[iidx+1];
641 /* Get outer coordinate index */
643 i_coord_offset = DIM*inr;
645 /* Load i particle coords and add shift vector */
646 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
648 fix0 = _mm256_setzero_pd();
649 fiy0 = _mm256_setzero_pd();
650 fiz0 = _mm256_setzero_pd();
652 /* Load parameters for i particles */
653 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
654 isai0 = _mm256_set1_pd(invsqrta[inr+0]);
655 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
657 dvdasum = _mm256_setzero_pd();
659 /* Start inner kernel loop */
660 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
663 /* Get j neighbor index, and coordinate index */
668 j_coord_offsetA = DIM*jnrA;
669 j_coord_offsetB = DIM*jnrB;
670 j_coord_offsetC = DIM*jnrC;
671 j_coord_offsetD = DIM*jnrD;
673 /* load j atom coordinates */
674 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
675 x+j_coord_offsetC,x+j_coord_offsetD,
678 /* Calculate displacement vector */
679 dx00 = _mm256_sub_pd(ix0,jx0);
680 dy00 = _mm256_sub_pd(iy0,jy0);
681 dz00 = _mm256_sub_pd(iz0,jz0);
683 /* Calculate squared distance and things based on it */
684 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
686 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
688 /* Load parameters for j particles */
689 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
690 charge+jnrC+0,charge+jnrD+0);
691 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
692 invsqrta+jnrC+0,invsqrta+jnrD+0);
693 vdwjidx0A = 2*vdwtype[jnrA+0];
694 vdwjidx0B = 2*vdwtype[jnrB+0];
695 vdwjidx0C = 2*vdwtype[jnrC+0];
696 vdwjidx0D = 2*vdwtype[jnrD+0];
698 /**************************
699 * CALCULATE INTERACTIONS *
700 **************************/
702 r00 = _mm256_mul_pd(rsq00,rinv00);
704 /* Compute parameters for interactions between i and j atoms */
705 qq00 = _mm256_mul_pd(iq0,jq0);
706 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
707 vdwioffsetptr0+vdwjidx0B,
708 vdwioffsetptr0+vdwjidx0C,
709 vdwioffsetptr0+vdwjidx0D,
712 /* Calculate table index by multiplying r with table scale and truncate to integer */
713 rt = _mm256_mul_pd(r00,vftabscale);
714 vfitab = _mm256_cvttpd_epi32(rt);
715 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
716 vfitab = _mm_slli_epi32(vfitab,3);
718 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
719 isaprod = _mm256_mul_pd(isai0,isaj0);
720 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
721 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
723 /* Calculate generalized born table index - this is a separate table from the normal one,
724 * but we use the same procedure by multiplying r with scale and truncating to integer.
726 rt = _mm256_mul_pd(r00,gbscale);
727 gbitab = _mm256_cvttpd_epi32(rt);
728 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
729 gbitab = _mm_slli_epi32(gbitab,2);
730 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
731 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
732 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
733 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
734 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
735 Heps = _mm256_mul_pd(gbeps,H);
736 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
737 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
738 vgb = _mm256_mul_pd(gbqqfactor,VV);
740 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
741 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
742 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
743 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
748 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
749 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
750 velec = _mm256_mul_pd(qq00,rinv00);
751 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
753 /* CUBIC SPLINE TABLE DISPERSION */
754 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
755 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
756 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
757 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
758 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
759 Heps = _mm256_mul_pd(vfeps,H);
760 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
761 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
762 fvdw6 = _mm256_mul_pd(c6_00,FF);
764 /* CUBIC SPLINE TABLE REPULSION */
765 vfitab = _mm_add_epi32(vfitab,ifour);
766 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
767 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
768 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
769 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
770 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
771 Heps = _mm256_mul_pd(vfeps,H);
772 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
773 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
774 fvdw12 = _mm256_mul_pd(c12_00,FF);
775 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
777 fscal = _mm256_add_pd(felec,fvdw);
779 /* Calculate temporary vectorial force */
780 tx = _mm256_mul_pd(fscal,dx00);
781 ty = _mm256_mul_pd(fscal,dy00);
782 tz = _mm256_mul_pd(fscal,dz00);
784 /* Update vectorial force */
785 fix0 = _mm256_add_pd(fix0,tx);
786 fiy0 = _mm256_add_pd(fiy0,ty);
787 fiz0 = _mm256_add_pd(fiz0,tz);
789 fjptrA = f+j_coord_offsetA;
790 fjptrB = f+j_coord_offsetB;
791 fjptrC = f+j_coord_offsetC;
792 fjptrD = f+j_coord_offsetD;
793 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
795 /* Inner loop uses 81 flops */
801 /* Get j neighbor index, and coordinate index */
802 jnrlistA = jjnr[jidx];
803 jnrlistB = jjnr[jidx+1];
804 jnrlistC = jjnr[jidx+2];
805 jnrlistD = jjnr[jidx+3];
806 /* Sign of each element will be negative for non-real atoms.
807 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
808 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
810 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
812 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
813 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
814 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
816 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
817 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
818 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
819 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
820 j_coord_offsetA = DIM*jnrA;
821 j_coord_offsetB = DIM*jnrB;
822 j_coord_offsetC = DIM*jnrC;
823 j_coord_offsetD = DIM*jnrD;
825 /* load j atom coordinates */
826 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
827 x+j_coord_offsetC,x+j_coord_offsetD,
830 /* Calculate displacement vector */
831 dx00 = _mm256_sub_pd(ix0,jx0);
832 dy00 = _mm256_sub_pd(iy0,jy0);
833 dz00 = _mm256_sub_pd(iz0,jz0);
835 /* Calculate squared distance and things based on it */
836 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
838 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
840 /* Load parameters for j particles */
841 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
842 charge+jnrC+0,charge+jnrD+0);
843 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
844 invsqrta+jnrC+0,invsqrta+jnrD+0);
845 vdwjidx0A = 2*vdwtype[jnrA+0];
846 vdwjidx0B = 2*vdwtype[jnrB+0];
847 vdwjidx0C = 2*vdwtype[jnrC+0];
848 vdwjidx0D = 2*vdwtype[jnrD+0];
850 /**************************
851 * CALCULATE INTERACTIONS *
852 **************************/
854 r00 = _mm256_mul_pd(rsq00,rinv00);
855 r00 = _mm256_andnot_pd(dummy_mask,r00);
857 /* Compute parameters for interactions between i and j atoms */
858 qq00 = _mm256_mul_pd(iq0,jq0);
859 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
860 vdwioffsetptr0+vdwjidx0B,
861 vdwioffsetptr0+vdwjidx0C,
862 vdwioffsetptr0+vdwjidx0D,
865 /* Calculate table index by multiplying r with table scale and truncate to integer */
866 rt = _mm256_mul_pd(r00,vftabscale);
867 vfitab = _mm256_cvttpd_epi32(rt);
868 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
869 vfitab = _mm_slli_epi32(vfitab,3);
871 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
872 isaprod = _mm256_mul_pd(isai0,isaj0);
873 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
874 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
876 /* Calculate generalized born table index - this is a separate table from the normal one,
877 * but we use the same procedure by multiplying r with scale and truncating to integer.
879 rt = _mm256_mul_pd(r00,gbscale);
880 gbitab = _mm256_cvttpd_epi32(rt);
881 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
882 gbitab = _mm_slli_epi32(gbitab,2);
883 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
884 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
885 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
886 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
887 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
888 Heps = _mm256_mul_pd(gbeps,H);
889 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
890 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
891 vgb = _mm256_mul_pd(gbqqfactor,VV);
893 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
894 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
895 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
896 dvdatmp = _mm256_andnot_pd(dummy_mask,dvdatmp);
897 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
898 /* 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. */
899 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
900 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
901 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
902 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
903 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
904 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
905 velec = _mm256_mul_pd(qq00,rinv00);
906 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
908 /* CUBIC SPLINE TABLE DISPERSION */
909 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
910 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
911 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
912 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
913 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
914 Heps = _mm256_mul_pd(vfeps,H);
915 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
916 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
917 fvdw6 = _mm256_mul_pd(c6_00,FF);
919 /* CUBIC SPLINE TABLE REPULSION */
920 vfitab = _mm_add_epi32(vfitab,ifour);
921 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
922 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
923 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
924 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
925 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
926 Heps = _mm256_mul_pd(vfeps,H);
927 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
928 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
929 fvdw12 = _mm256_mul_pd(c12_00,FF);
930 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
932 fscal = _mm256_add_pd(felec,fvdw);
934 fscal = _mm256_andnot_pd(dummy_mask,fscal);
936 /* Calculate temporary vectorial force */
937 tx = _mm256_mul_pd(fscal,dx00);
938 ty = _mm256_mul_pd(fscal,dy00);
939 tz = _mm256_mul_pd(fscal,dz00);
941 /* Update vectorial force */
942 fix0 = _mm256_add_pd(fix0,tx);
943 fiy0 = _mm256_add_pd(fiy0,ty);
944 fiz0 = _mm256_add_pd(fiz0,tz);
946 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
947 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
948 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
949 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
950 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
952 /* Inner loop uses 82 flops */
955 /* End of innermost loop */
957 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
958 f+i_coord_offset,fshift+i_shift_offset);
960 dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
961 gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
963 /* Increment number of inner iterations */
964 inneriter += j_index_end - j_index_start;
966 /* Outer loop uses 7 flops */
969 /* Increment number of outer iterations */
972 /* Update outer/inner flops */
974 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*82);