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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_256_double
52 * Electrostatics interaction: GeneralizedBorn
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
87 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
92 __m256d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
93 __m256d minushalf = _mm256_set1_pd(-0.5);
94 real *invsqrta,*dvda,*gbtab;
96 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
99 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
100 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
102 __m128i ifour = _mm_set1_epi32(4);
103 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
105 __m256d dummy_mask,cutoff_mask;
106 __m128 tmpmask0,tmpmask1;
107 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
108 __m256d one = _mm256_set1_pd(1.0);
109 __m256d two = _mm256_set1_pd(2.0);
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = _mm256_set1_pd(fr->epsfac);
122 charge = mdatoms->chargeA;
123 nvdwtype = fr->ntype;
125 vdwtype = mdatoms->typeA;
127 vftab = kernel_data->table_vdw->data;
128 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
130 invsqrta = fr->invsqrta;
132 gbtabscale = _mm256_set1_pd(fr->gbtab.scale);
133 gbtab = fr->gbtab.data;
134 gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
136 /* Avoid stupid compiler warnings */
137 jnrA = jnrB = jnrC = jnrD = 0;
146 for(iidx=0;iidx<4*DIM;iidx++)
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
168 fix0 = _mm256_setzero_pd();
169 fiy0 = _mm256_setzero_pd();
170 fiz0 = _mm256_setzero_pd();
172 /* Load parameters for i particles */
173 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
174 isai0 = _mm256_set1_pd(invsqrta[inr+0]);
175 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
177 /* Reset potential sums */
178 velecsum = _mm256_setzero_pd();
179 vgbsum = _mm256_setzero_pd();
180 vvdwsum = _mm256_setzero_pd();
181 dvdasum = _mm256_setzero_pd();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
187 /* Get j neighbor index, and coordinate index */
192 j_coord_offsetA = DIM*jnrA;
193 j_coord_offsetB = DIM*jnrB;
194 j_coord_offsetC = DIM*jnrC;
195 j_coord_offsetD = DIM*jnrD;
197 /* load j atom coordinates */
198 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
199 x+j_coord_offsetC,x+j_coord_offsetD,
202 /* Calculate displacement vector */
203 dx00 = _mm256_sub_pd(ix0,jx0);
204 dy00 = _mm256_sub_pd(iy0,jy0);
205 dz00 = _mm256_sub_pd(iz0,jz0);
207 /* Calculate squared distance and things based on it */
208 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
210 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
212 /* Load parameters for j particles */
213 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
214 charge+jnrC+0,charge+jnrD+0);
215 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
216 invsqrta+jnrC+0,invsqrta+jnrD+0);
217 vdwjidx0A = 2*vdwtype[jnrA+0];
218 vdwjidx0B = 2*vdwtype[jnrB+0];
219 vdwjidx0C = 2*vdwtype[jnrC+0];
220 vdwjidx0D = 2*vdwtype[jnrD+0];
222 /**************************
223 * CALCULATE INTERACTIONS *
224 **************************/
226 r00 = _mm256_mul_pd(rsq00,rinv00);
228 /* Compute parameters for interactions between i and j atoms */
229 qq00 = _mm256_mul_pd(iq0,jq0);
230 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
231 vdwioffsetptr0+vdwjidx0B,
232 vdwioffsetptr0+vdwjidx0C,
233 vdwioffsetptr0+vdwjidx0D,
236 /* Calculate table index by multiplying r with table scale and truncate to integer */
237 rt = _mm256_mul_pd(r00,vftabscale);
238 vfitab = _mm256_cvttpd_epi32(rt);
239 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
240 vfitab = _mm_slli_epi32(vfitab,3);
242 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
243 isaprod = _mm256_mul_pd(isai0,isaj0);
244 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
245 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
247 /* Calculate generalized born table index - this is a separate table from the normal one,
248 * but we use the same procedure by multiplying r with scale and truncating to integer.
250 rt = _mm256_mul_pd(r00,gbscale);
251 gbitab = _mm256_cvttpd_epi32(rt);
252 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
253 gbitab = _mm_slli_epi32(gbitab,2);
254 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
255 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
256 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
257 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
258 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
259 Heps = _mm256_mul_pd(gbeps,H);
260 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
261 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
262 vgb = _mm256_mul_pd(gbqqfactor,VV);
264 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
265 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
266 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
267 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
272 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
273 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
274 velec = _mm256_mul_pd(qq00,rinv00);
275 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
277 /* CUBIC SPLINE TABLE DISPERSION */
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 vvdw6 = _mm256_mul_pd(c6_00,VV);
287 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
288 fvdw6 = _mm256_mul_pd(c6_00,FF);
290 /* CUBIC SPLINE TABLE REPULSION */
291 vfitab = _mm_add_epi32(vfitab,ifour);
292 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
293 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
294 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
295 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
296 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
297 Heps = _mm256_mul_pd(vfeps,H);
298 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
299 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
300 vvdw12 = _mm256_mul_pd(c12_00,VV);
301 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
302 fvdw12 = _mm256_mul_pd(c12_00,FF);
303 vvdw = _mm256_add_pd(vvdw12,vvdw6);
304 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
306 /* Update potential sum for this i atom from the interaction with this j atom. */
307 velecsum = _mm256_add_pd(velecsum,velec);
308 vgbsum = _mm256_add_pd(vgbsum,vgb);
309 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
311 fscal = _mm256_add_pd(felec,fvdw);
313 /* Calculate temporary vectorial force */
314 tx = _mm256_mul_pd(fscal,dx00);
315 ty = _mm256_mul_pd(fscal,dy00);
316 tz = _mm256_mul_pd(fscal,dz00);
318 /* Update vectorial force */
319 fix0 = _mm256_add_pd(fix0,tx);
320 fiy0 = _mm256_add_pd(fiy0,ty);
321 fiz0 = _mm256_add_pd(fiz0,tz);
323 fjptrA = f+j_coord_offsetA;
324 fjptrB = f+j_coord_offsetB;
325 fjptrC = f+j_coord_offsetC;
326 fjptrD = f+j_coord_offsetD;
327 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
329 /* Inner loop uses 91 flops */
335 /* Get j neighbor index, and coordinate index */
336 jnrlistA = jjnr[jidx];
337 jnrlistB = jjnr[jidx+1];
338 jnrlistC = jjnr[jidx+2];
339 jnrlistD = jjnr[jidx+3];
340 /* Sign of each element will be negative for non-real atoms.
341 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
342 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
344 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
346 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
347 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
348 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
350 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
351 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
352 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
353 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
354 j_coord_offsetA = DIM*jnrA;
355 j_coord_offsetB = DIM*jnrB;
356 j_coord_offsetC = DIM*jnrC;
357 j_coord_offsetD = DIM*jnrD;
359 /* load j atom coordinates */
360 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
361 x+j_coord_offsetC,x+j_coord_offsetD,
364 /* Calculate displacement vector */
365 dx00 = _mm256_sub_pd(ix0,jx0);
366 dy00 = _mm256_sub_pd(iy0,jy0);
367 dz00 = _mm256_sub_pd(iz0,jz0);
369 /* Calculate squared distance and things based on it */
370 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
372 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
374 /* Load parameters for j particles */
375 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
376 charge+jnrC+0,charge+jnrD+0);
377 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
378 invsqrta+jnrC+0,invsqrta+jnrD+0);
379 vdwjidx0A = 2*vdwtype[jnrA+0];
380 vdwjidx0B = 2*vdwtype[jnrB+0];
381 vdwjidx0C = 2*vdwtype[jnrC+0];
382 vdwjidx0D = 2*vdwtype[jnrD+0];
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 r00 = _mm256_mul_pd(rsq00,rinv00);
389 r00 = _mm256_andnot_pd(dummy_mask,r00);
391 /* Compute parameters for interactions between i and j atoms */
392 qq00 = _mm256_mul_pd(iq0,jq0);
393 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
394 vdwioffsetptr0+vdwjidx0B,
395 vdwioffsetptr0+vdwjidx0C,
396 vdwioffsetptr0+vdwjidx0D,
399 /* Calculate table index by multiplying r with table scale and truncate to integer */
400 rt = _mm256_mul_pd(r00,vftabscale);
401 vfitab = _mm256_cvttpd_epi32(rt);
402 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
403 vfitab = _mm_slli_epi32(vfitab,3);
405 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
406 isaprod = _mm256_mul_pd(isai0,isaj0);
407 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
408 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
410 /* Calculate generalized born table index - this is a separate table from the normal one,
411 * but we use the same procedure by multiplying r with scale and truncating to integer.
413 rt = _mm256_mul_pd(r00,gbscale);
414 gbitab = _mm256_cvttpd_epi32(rt);
415 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
416 gbitab = _mm_slli_epi32(gbitab,2);
417 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
418 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
419 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
420 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
421 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
422 Heps = _mm256_mul_pd(gbeps,H);
423 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
424 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
425 vgb = _mm256_mul_pd(gbqqfactor,VV);
427 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
428 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
429 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
430 dvdatmp = _mm256_andnot_pd(dummy_mask,dvdatmp);
431 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
432 /* 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. */
433 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
434 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
435 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
436 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
437 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
438 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
439 velec = _mm256_mul_pd(qq00,rinv00);
440 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
442 /* CUBIC SPLINE TABLE DISPERSION */
443 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
444 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
445 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
446 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
447 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
448 Heps = _mm256_mul_pd(vfeps,H);
449 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
450 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
451 vvdw6 = _mm256_mul_pd(c6_00,VV);
452 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
453 fvdw6 = _mm256_mul_pd(c6_00,FF);
455 /* CUBIC SPLINE TABLE REPULSION */
456 vfitab = _mm_add_epi32(vfitab,ifour);
457 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
458 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
459 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
460 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
461 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
462 Heps = _mm256_mul_pd(vfeps,H);
463 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
464 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
465 vvdw12 = _mm256_mul_pd(c12_00,VV);
466 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
467 fvdw12 = _mm256_mul_pd(c12_00,FF);
468 vvdw = _mm256_add_pd(vvdw12,vvdw6);
469 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velec = _mm256_andnot_pd(dummy_mask,velec);
473 velecsum = _mm256_add_pd(velecsum,velec);
474 vgb = _mm256_andnot_pd(dummy_mask,vgb);
475 vgbsum = _mm256_add_pd(vgbsum,vgb);
476 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
477 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
479 fscal = _mm256_add_pd(felec,fvdw);
481 fscal = _mm256_andnot_pd(dummy_mask,fscal);
483 /* Calculate temporary vectorial force */
484 tx = _mm256_mul_pd(fscal,dx00);
485 ty = _mm256_mul_pd(fscal,dy00);
486 tz = _mm256_mul_pd(fscal,dz00);
488 /* Update vectorial force */
489 fix0 = _mm256_add_pd(fix0,tx);
490 fiy0 = _mm256_add_pd(fiy0,ty);
491 fiz0 = _mm256_add_pd(fiz0,tz);
493 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
494 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
495 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
496 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
497 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
499 /* Inner loop uses 92 flops */
502 /* End of innermost loop */
504 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
505 f+i_coord_offset,fshift+i_shift_offset);
508 /* Update potential energies */
509 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
510 gmx_mm256_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
511 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
512 dvdasum = _mm256_mul_pd(dvdasum, _mm256_mul_pd(isai0,isai0));
513 gmx_mm256_update_1pot_pd(dvdasum,dvda+inr);
515 /* Increment number of inner iterations */
516 inneriter += j_index_end - j_index_start;
518 /* Outer loop uses 10 flops */
521 /* Increment number of outer iterations */
524 /* Update outer/inner flops */
526 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*92);
529 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_double
530 * Electrostatics interaction: GeneralizedBorn
531 * VdW interaction: CubicSplineTable
532 * Geometry: Particle-Particle
533 * Calculate force/pot: Force
536 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_avx_256_double
537 (t_nblist * gmx_restrict nlist,
538 rvec * gmx_restrict xx,
539 rvec * gmx_restrict ff,
540 t_forcerec * gmx_restrict fr,
541 t_mdatoms * gmx_restrict mdatoms,
542 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
543 t_nrnb * gmx_restrict nrnb)
545 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
546 * just 0 for non-waters.
547 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
548 * jnr indices corresponding to data put in the four positions in the SIMD register.
550 int i_shift_offset,i_coord_offset,outeriter,inneriter;
551 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
552 int jnrA,jnrB,jnrC,jnrD;
553 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
554 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
555 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
556 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
558 real *shiftvec,*fshift,*x,*f;
559 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
561 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
562 real * vdwioffsetptr0;
563 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
564 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
565 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
566 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
567 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
570 __m256d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
571 __m256d minushalf = _mm256_set1_pd(-0.5);
572 real *invsqrta,*dvda,*gbtab;
574 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
577 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
578 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
580 __m128i ifour = _mm_set1_epi32(4);
581 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
583 __m256d dummy_mask,cutoff_mask;
584 __m128 tmpmask0,tmpmask1;
585 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
586 __m256d one = _mm256_set1_pd(1.0);
587 __m256d two = _mm256_set1_pd(2.0);
593 jindex = nlist->jindex;
595 shiftidx = nlist->shift;
597 shiftvec = fr->shift_vec[0];
598 fshift = fr->fshift[0];
599 facel = _mm256_set1_pd(fr->epsfac);
600 charge = mdatoms->chargeA;
601 nvdwtype = fr->ntype;
603 vdwtype = mdatoms->typeA;
605 vftab = kernel_data->table_vdw->data;
606 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
608 invsqrta = fr->invsqrta;
610 gbtabscale = _mm256_set1_pd(fr->gbtab.scale);
611 gbtab = fr->gbtab.data;
612 gbinvepsdiff = _mm256_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
614 /* Avoid stupid compiler warnings */
615 jnrA = jnrB = jnrC = jnrD = 0;
624 for(iidx=0;iidx<4*DIM;iidx++)
629 /* Start outer loop over neighborlists */
630 for(iidx=0; iidx<nri; iidx++)
632 /* Load shift vector for this list */
633 i_shift_offset = DIM*shiftidx[iidx];
635 /* Load limits for loop over neighbors */
636 j_index_start = jindex[iidx];
637 j_index_end = jindex[iidx+1];
639 /* Get outer coordinate index */
641 i_coord_offset = DIM*inr;
643 /* Load i particle coords and add shift vector */
644 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
646 fix0 = _mm256_setzero_pd();
647 fiy0 = _mm256_setzero_pd();
648 fiz0 = _mm256_setzero_pd();
650 /* Load parameters for i particles */
651 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
652 isai0 = _mm256_set1_pd(invsqrta[inr+0]);
653 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
655 dvdasum = _mm256_setzero_pd();
657 /* Start inner kernel loop */
658 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
661 /* Get j neighbor index, and coordinate index */
666 j_coord_offsetA = DIM*jnrA;
667 j_coord_offsetB = DIM*jnrB;
668 j_coord_offsetC = DIM*jnrC;
669 j_coord_offsetD = DIM*jnrD;
671 /* load j atom coordinates */
672 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
673 x+j_coord_offsetC,x+j_coord_offsetD,
676 /* Calculate displacement vector */
677 dx00 = _mm256_sub_pd(ix0,jx0);
678 dy00 = _mm256_sub_pd(iy0,jy0);
679 dz00 = _mm256_sub_pd(iz0,jz0);
681 /* Calculate squared distance and things based on it */
682 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
684 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
686 /* Load parameters for j particles */
687 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
688 charge+jnrC+0,charge+jnrD+0);
689 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
690 invsqrta+jnrC+0,invsqrta+jnrD+0);
691 vdwjidx0A = 2*vdwtype[jnrA+0];
692 vdwjidx0B = 2*vdwtype[jnrB+0];
693 vdwjidx0C = 2*vdwtype[jnrC+0];
694 vdwjidx0D = 2*vdwtype[jnrD+0];
696 /**************************
697 * CALCULATE INTERACTIONS *
698 **************************/
700 r00 = _mm256_mul_pd(rsq00,rinv00);
702 /* Compute parameters for interactions between i and j atoms */
703 qq00 = _mm256_mul_pd(iq0,jq0);
704 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
705 vdwioffsetptr0+vdwjidx0B,
706 vdwioffsetptr0+vdwjidx0C,
707 vdwioffsetptr0+vdwjidx0D,
710 /* Calculate table index by multiplying r with table scale and truncate to integer */
711 rt = _mm256_mul_pd(r00,vftabscale);
712 vfitab = _mm256_cvttpd_epi32(rt);
713 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
714 vfitab = _mm_slli_epi32(vfitab,3);
716 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
717 isaprod = _mm256_mul_pd(isai0,isaj0);
718 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
719 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
721 /* Calculate generalized born table index - this is a separate table from the normal one,
722 * but we use the same procedure by multiplying r with scale and truncating to integer.
724 rt = _mm256_mul_pd(r00,gbscale);
725 gbitab = _mm256_cvttpd_epi32(rt);
726 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
727 gbitab = _mm_slli_epi32(gbitab,2);
728 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
729 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
730 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
731 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
732 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
733 Heps = _mm256_mul_pd(gbeps,H);
734 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
735 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
736 vgb = _mm256_mul_pd(gbqqfactor,VV);
738 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
739 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
740 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
741 dvdasum = _mm256_add_pd(dvdasum,dvdatmp);
746 gmx_mm256_increment_4real_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
747 _mm256_mul_pd(dvdatmp,_mm256_mul_pd(isaj0,isaj0)));
748 velec = _mm256_mul_pd(qq00,rinv00);
749 felec = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(velec,rinv00),fgb),rinv00);
751 /* CUBIC SPLINE TABLE DISPERSION */
752 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
753 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
754 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
755 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
756 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
757 Heps = _mm256_mul_pd(vfeps,H);
758 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
759 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
760 fvdw6 = _mm256_mul_pd(c6_00,FF);
762 /* CUBIC SPLINE TABLE REPULSION */
763 vfitab = _mm_add_epi32(vfitab,ifour);
764 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
765 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
766 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
767 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
768 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
769 Heps = _mm256_mul_pd(vfeps,H);
770 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
771 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
772 fvdw12 = _mm256_mul_pd(c12_00,FF);
773 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
775 fscal = _mm256_add_pd(felec,fvdw);
777 /* Calculate temporary vectorial force */
778 tx = _mm256_mul_pd(fscal,dx00);
779 ty = _mm256_mul_pd(fscal,dy00);
780 tz = _mm256_mul_pd(fscal,dz00);
782 /* Update vectorial force */
783 fix0 = _mm256_add_pd(fix0,tx);
784 fiy0 = _mm256_add_pd(fiy0,ty);
785 fiz0 = _mm256_add_pd(fiz0,tz);
787 fjptrA = f+j_coord_offsetA;
788 fjptrB = f+j_coord_offsetB;
789 fjptrC = f+j_coord_offsetC;
790 fjptrD = f+j_coord_offsetD;
791 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
793 /* Inner loop uses 81 flops */
799 /* Get j neighbor index, and coordinate index */
800 jnrlistA = jjnr[jidx];
801 jnrlistB = jjnr[jidx+1];
802 jnrlistC = jjnr[jidx+2];
803 jnrlistD = jjnr[jidx+3];
804 /* Sign of each element will be negative for non-real atoms.
805 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
806 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
808 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
810 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
811 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
812 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
814 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
815 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
816 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
817 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
818 j_coord_offsetA = DIM*jnrA;
819 j_coord_offsetB = DIM*jnrB;
820 j_coord_offsetC = DIM*jnrC;
821 j_coord_offsetD = DIM*jnrD;
823 /* load j atom coordinates */
824 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
825 x+j_coord_offsetC,x+j_coord_offsetD,
828 /* Calculate displacement vector */
829 dx00 = _mm256_sub_pd(ix0,jx0);
830 dy00 = _mm256_sub_pd(iy0,jy0);
831 dz00 = _mm256_sub_pd(iz0,jz0);
833 /* Calculate squared distance and things based on it */
834 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
836 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
838 /* Load parameters for j particles */
839 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
840 charge+jnrC+0,charge+jnrD+0);
841 isaj0 = gmx_mm256_load_4real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0,
842 invsqrta+jnrC+0,invsqrta+jnrD+0);
843 vdwjidx0A = 2*vdwtype[jnrA+0];
844 vdwjidx0B = 2*vdwtype[jnrB+0];
845 vdwjidx0C = 2*vdwtype[jnrC+0];
846 vdwjidx0D = 2*vdwtype[jnrD+0];
848 /**************************
849 * CALCULATE INTERACTIONS *
850 **************************/
852 r00 = _mm256_mul_pd(rsq00,rinv00);
853 r00 = _mm256_andnot_pd(dummy_mask,r00);
855 /* Compute parameters for interactions between i and j atoms */
856 qq00 = _mm256_mul_pd(iq0,jq0);
857 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
858 vdwioffsetptr0+vdwjidx0B,
859 vdwioffsetptr0+vdwjidx0C,
860 vdwioffsetptr0+vdwjidx0D,
863 /* Calculate table index by multiplying r with table scale and truncate to integer */
864 rt = _mm256_mul_pd(r00,vftabscale);
865 vfitab = _mm256_cvttpd_epi32(rt);
866 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
867 vfitab = _mm_slli_epi32(vfitab,3);
869 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
870 isaprod = _mm256_mul_pd(isai0,isaj0);
871 gbqqfactor = _mm256_xor_pd(signbit,_mm256_mul_pd(qq00,_mm256_mul_pd(isaprod,gbinvepsdiff)));
872 gbscale = _mm256_mul_pd(isaprod,gbtabscale);
874 /* Calculate generalized born table index - this is a separate table from the normal one,
875 * but we use the same procedure by multiplying r with scale and truncating to integer.
877 rt = _mm256_mul_pd(r00,gbscale);
878 gbitab = _mm256_cvttpd_epi32(rt);
879 gbeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
880 gbitab = _mm_slli_epi32(gbitab,2);
881 Y = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,0) );
882 F = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,1) );
883 G = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,2) );
884 H = _mm256_load_pd( gbtab + _mm_extract_epi32(gbitab,3) );
885 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
886 Heps = _mm256_mul_pd(gbeps,H);
887 Fp = _mm256_add_pd(F,_mm256_mul_pd(gbeps,_mm256_add_pd(G,Heps)));
888 VV = _mm256_add_pd(Y,_mm256_mul_pd(gbeps,Fp));
889 vgb = _mm256_mul_pd(gbqqfactor,VV);
891 FF = _mm256_add_pd(Fp,_mm256_mul_pd(gbeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
892 fgb = _mm256_mul_pd(gbqqfactor,_mm256_mul_pd(FF,gbscale));
893 dvdatmp = _mm256_mul_pd(minushalf,_mm256_add_pd(vgb,_mm256_mul_pd(fgb,r00)));
894 dvdatmp = _mm256_andnot_pd(dummy_mask,dvdatmp);
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);