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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.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_ElecCSTab_VdwCSTab_GeomW4P1_VF_avx_256_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_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 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 real * vdwioffsetptr3;
93 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
95 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
107 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
109 __m128i ifour = _mm_set1_epi32(4);
110 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
112 __m256d dummy_mask,cutoff_mask;
113 __m128 tmpmask0,tmpmask1;
114 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
115 __m256d one = _mm256_set1_pd(1.0);
116 __m256d two = _mm256_set1_pd(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm256_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 vftab = kernel_data->table_elec_vdw->data;
135 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
137 /* Setup water-specific parameters */
138 inr = nlist->iinr[0];
139 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
140 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
141 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
142 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
144 /* Avoid stupid compiler warnings */
145 jnrA = jnrB = jnrC = jnrD = 0;
154 for(iidx=0;iidx<4*DIM;iidx++)
159 /* Start outer loop over neighborlists */
160 for(iidx=0; iidx<nri; iidx++)
162 /* Load shift vector for this list */
163 i_shift_offset = DIM*shiftidx[iidx];
165 /* Load limits for loop over neighbors */
166 j_index_start = jindex[iidx];
167 j_index_end = jindex[iidx+1];
169 /* Get outer coordinate index */
171 i_coord_offset = DIM*inr;
173 /* Load i particle coords and add shift vector */
174 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
175 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
177 fix0 = _mm256_setzero_pd();
178 fiy0 = _mm256_setzero_pd();
179 fiz0 = _mm256_setzero_pd();
180 fix1 = _mm256_setzero_pd();
181 fiy1 = _mm256_setzero_pd();
182 fiz1 = _mm256_setzero_pd();
183 fix2 = _mm256_setzero_pd();
184 fiy2 = _mm256_setzero_pd();
185 fiz2 = _mm256_setzero_pd();
186 fix3 = _mm256_setzero_pd();
187 fiy3 = _mm256_setzero_pd();
188 fiz3 = _mm256_setzero_pd();
190 /* Reset potential sums */
191 velecsum = _mm256_setzero_pd();
192 vvdwsum = _mm256_setzero_pd();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
198 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
208 /* load j atom coordinates */
209 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
210 x+j_coord_offsetC,x+j_coord_offsetD,
213 /* Calculate displacement vector */
214 dx00 = _mm256_sub_pd(ix0,jx0);
215 dy00 = _mm256_sub_pd(iy0,jy0);
216 dz00 = _mm256_sub_pd(iz0,jz0);
217 dx10 = _mm256_sub_pd(ix1,jx0);
218 dy10 = _mm256_sub_pd(iy1,jy0);
219 dz10 = _mm256_sub_pd(iz1,jz0);
220 dx20 = _mm256_sub_pd(ix2,jx0);
221 dy20 = _mm256_sub_pd(iy2,jy0);
222 dz20 = _mm256_sub_pd(iz2,jz0);
223 dx30 = _mm256_sub_pd(ix3,jx0);
224 dy30 = _mm256_sub_pd(iy3,jy0);
225 dz30 = _mm256_sub_pd(iz3,jz0);
227 /* Calculate squared distance and things based on it */
228 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
229 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
230 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
231 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
233 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
234 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
235 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
236 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
238 /* Load parameters for j particles */
239 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
240 charge+jnrC+0,charge+jnrD+0);
241 vdwjidx0A = 2*vdwtype[jnrA+0];
242 vdwjidx0B = 2*vdwtype[jnrB+0];
243 vdwjidx0C = 2*vdwtype[jnrC+0];
244 vdwjidx0D = 2*vdwtype[jnrD+0];
246 fjx0 = _mm256_setzero_pd();
247 fjy0 = _mm256_setzero_pd();
248 fjz0 = _mm256_setzero_pd();
250 /**************************
251 * CALCULATE INTERACTIONS *
252 **************************/
254 r00 = _mm256_mul_pd(rsq00,rinv00);
256 /* Compute parameters for interactions between i and j atoms */
257 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
258 vdwioffsetptr0+vdwjidx0B,
259 vdwioffsetptr0+vdwjidx0C,
260 vdwioffsetptr0+vdwjidx0D,
263 /* Calculate table index by multiplying r with table scale and truncate to integer */
264 rt = _mm256_mul_pd(r00,vftabscale);
265 vfitab = _mm256_cvttpd_epi32(rt);
266 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
267 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
269 /* CUBIC SPLINE TABLE DISPERSION */
270 vfitab = _mm_add_epi32(vfitab,ifour);
271 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
272 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
273 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
274 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
275 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
276 Heps = _mm256_mul_pd(vfeps,H);
277 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
278 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
279 vvdw6 = _mm256_mul_pd(c6_00,VV);
280 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
281 fvdw6 = _mm256_mul_pd(c6_00,FF);
283 /* CUBIC SPLINE TABLE REPULSION */
284 vfitab = _mm_add_epi32(vfitab,ifour);
285 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
286 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
287 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
288 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
289 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
290 Heps = _mm256_mul_pd(vfeps,H);
291 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
292 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
293 vvdw12 = _mm256_mul_pd(c12_00,VV);
294 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
295 fvdw12 = _mm256_mul_pd(c12_00,FF);
296 vvdw = _mm256_add_pd(vvdw12,vvdw6);
297 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
299 /* Update potential sum for this i atom from the interaction with this j atom. */
300 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
304 /* Calculate temporary vectorial force */
305 tx = _mm256_mul_pd(fscal,dx00);
306 ty = _mm256_mul_pd(fscal,dy00);
307 tz = _mm256_mul_pd(fscal,dz00);
309 /* Update vectorial force */
310 fix0 = _mm256_add_pd(fix0,tx);
311 fiy0 = _mm256_add_pd(fiy0,ty);
312 fiz0 = _mm256_add_pd(fiz0,tz);
314 fjx0 = _mm256_add_pd(fjx0,tx);
315 fjy0 = _mm256_add_pd(fjy0,ty);
316 fjz0 = _mm256_add_pd(fjz0,tz);
318 /**************************
319 * CALCULATE INTERACTIONS *
320 **************************/
322 r10 = _mm256_mul_pd(rsq10,rinv10);
324 /* Compute parameters for interactions between i and j atoms */
325 qq10 = _mm256_mul_pd(iq1,jq0);
327 /* Calculate table index by multiplying r with table scale and truncate to integer */
328 rt = _mm256_mul_pd(r10,vftabscale);
329 vfitab = _mm256_cvttpd_epi32(rt);
330 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
331 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
333 /* CUBIC SPLINE TABLE ELECTROSTATICS */
334 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
335 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
336 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
337 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
338 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
339 Heps = _mm256_mul_pd(vfeps,H);
340 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
341 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
342 velec = _mm256_mul_pd(qq10,VV);
343 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
344 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
346 /* Update potential sum for this i atom from the interaction with this j atom. */
347 velecsum = _mm256_add_pd(velecsum,velec);
351 /* Calculate temporary vectorial force */
352 tx = _mm256_mul_pd(fscal,dx10);
353 ty = _mm256_mul_pd(fscal,dy10);
354 tz = _mm256_mul_pd(fscal,dz10);
356 /* Update vectorial force */
357 fix1 = _mm256_add_pd(fix1,tx);
358 fiy1 = _mm256_add_pd(fiy1,ty);
359 fiz1 = _mm256_add_pd(fiz1,tz);
361 fjx0 = _mm256_add_pd(fjx0,tx);
362 fjy0 = _mm256_add_pd(fjy0,ty);
363 fjz0 = _mm256_add_pd(fjz0,tz);
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
369 r20 = _mm256_mul_pd(rsq20,rinv20);
371 /* Compute parameters for interactions between i and j atoms */
372 qq20 = _mm256_mul_pd(iq2,jq0);
374 /* Calculate table index by multiplying r with table scale and truncate to integer */
375 rt = _mm256_mul_pd(r20,vftabscale);
376 vfitab = _mm256_cvttpd_epi32(rt);
377 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
378 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
380 /* CUBIC SPLINE TABLE ELECTROSTATICS */
381 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
382 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
383 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
384 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
385 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
386 Heps = _mm256_mul_pd(vfeps,H);
387 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
388 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
389 velec = _mm256_mul_pd(qq20,VV);
390 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
391 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velecsum = _mm256_add_pd(velecsum,velec);
398 /* Calculate temporary vectorial force */
399 tx = _mm256_mul_pd(fscal,dx20);
400 ty = _mm256_mul_pd(fscal,dy20);
401 tz = _mm256_mul_pd(fscal,dz20);
403 /* Update vectorial force */
404 fix2 = _mm256_add_pd(fix2,tx);
405 fiy2 = _mm256_add_pd(fiy2,ty);
406 fiz2 = _mm256_add_pd(fiz2,tz);
408 fjx0 = _mm256_add_pd(fjx0,tx);
409 fjy0 = _mm256_add_pd(fjy0,ty);
410 fjz0 = _mm256_add_pd(fjz0,tz);
412 /**************************
413 * CALCULATE INTERACTIONS *
414 **************************/
416 r30 = _mm256_mul_pd(rsq30,rinv30);
418 /* Compute parameters for interactions between i and j atoms */
419 qq30 = _mm256_mul_pd(iq3,jq0);
421 /* Calculate table index by multiplying r with table scale and truncate to integer */
422 rt = _mm256_mul_pd(r30,vftabscale);
423 vfitab = _mm256_cvttpd_epi32(rt);
424 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
425 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
427 /* CUBIC SPLINE TABLE ELECTROSTATICS */
428 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
429 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
430 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
431 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
432 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
433 Heps = _mm256_mul_pd(vfeps,H);
434 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
435 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
436 velec = _mm256_mul_pd(qq30,VV);
437 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
438 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velecsum = _mm256_add_pd(velecsum,velec);
445 /* Calculate temporary vectorial force */
446 tx = _mm256_mul_pd(fscal,dx30);
447 ty = _mm256_mul_pd(fscal,dy30);
448 tz = _mm256_mul_pd(fscal,dz30);
450 /* Update vectorial force */
451 fix3 = _mm256_add_pd(fix3,tx);
452 fiy3 = _mm256_add_pd(fiy3,ty);
453 fiz3 = _mm256_add_pd(fiz3,tz);
455 fjx0 = _mm256_add_pd(fjx0,tx);
456 fjy0 = _mm256_add_pd(fjy0,ty);
457 fjz0 = _mm256_add_pd(fjz0,tz);
459 fjptrA = f+j_coord_offsetA;
460 fjptrB = f+j_coord_offsetB;
461 fjptrC = f+j_coord_offsetC;
462 fjptrD = f+j_coord_offsetD;
464 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
466 /* Inner loop uses 188 flops */
472 /* Get j neighbor index, and coordinate index */
473 jnrlistA = jjnr[jidx];
474 jnrlistB = jjnr[jidx+1];
475 jnrlistC = jjnr[jidx+2];
476 jnrlistD = jjnr[jidx+3];
477 /* Sign of each element will be negative for non-real atoms.
478 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
479 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
481 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
483 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
484 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
485 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
487 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
488 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
489 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
490 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
491 j_coord_offsetA = DIM*jnrA;
492 j_coord_offsetB = DIM*jnrB;
493 j_coord_offsetC = DIM*jnrC;
494 j_coord_offsetD = DIM*jnrD;
496 /* load j atom coordinates */
497 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
498 x+j_coord_offsetC,x+j_coord_offsetD,
501 /* Calculate displacement vector */
502 dx00 = _mm256_sub_pd(ix0,jx0);
503 dy00 = _mm256_sub_pd(iy0,jy0);
504 dz00 = _mm256_sub_pd(iz0,jz0);
505 dx10 = _mm256_sub_pd(ix1,jx0);
506 dy10 = _mm256_sub_pd(iy1,jy0);
507 dz10 = _mm256_sub_pd(iz1,jz0);
508 dx20 = _mm256_sub_pd(ix2,jx0);
509 dy20 = _mm256_sub_pd(iy2,jy0);
510 dz20 = _mm256_sub_pd(iz2,jz0);
511 dx30 = _mm256_sub_pd(ix3,jx0);
512 dy30 = _mm256_sub_pd(iy3,jy0);
513 dz30 = _mm256_sub_pd(iz3,jz0);
515 /* Calculate squared distance and things based on it */
516 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
517 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
518 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
519 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
521 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
522 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
523 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
524 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
526 /* Load parameters for j particles */
527 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
528 charge+jnrC+0,charge+jnrD+0);
529 vdwjidx0A = 2*vdwtype[jnrA+0];
530 vdwjidx0B = 2*vdwtype[jnrB+0];
531 vdwjidx0C = 2*vdwtype[jnrC+0];
532 vdwjidx0D = 2*vdwtype[jnrD+0];
534 fjx0 = _mm256_setzero_pd();
535 fjy0 = _mm256_setzero_pd();
536 fjz0 = _mm256_setzero_pd();
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 r00 = _mm256_mul_pd(rsq00,rinv00);
543 r00 = _mm256_andnot_pd(dummy_mask,r00);
545 /* Compute parameters for interactions between i and j atoms */
546 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
547 vdwioffsetptr0+vdwjidx0B,
548 vdwioffsetptr0+vdwjidx0C,
549 vdwioffsetptr0+vdwjidx0D,
552 /* Calculate table index by multiplying r with table scale and truncate to integer */
553 rt = _mm256_mul_pd(r00,vftabscale);
554 vfitab = _mm256_cvttpd_epi32(rt);
555 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
556 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
558 /* CUBIC SPLINE TABLE DISPERSION */
559 vfitab = _mm_add_epi32(vfitab,ifour);
560 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
561 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
562 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
563 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
564 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
565 Heps = _mm256_mul_pd(vfeps,H);
566 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
567 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
568 vvdw6 = _mm256_mul_pd(c6_00,VV);
569 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
570 fvdw6 = _mm256_mul_pd(c6_00,FF);
572 /* CUBIC SPLINE TABLE REPULSION */
573 vfitab = _mm_add_epi32(vfitab,ifour);
574 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
575 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
576 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
577 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
578 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
579 Heps = _mm256_mul_pd(vfeps,H);
580 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
581 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
582 vvdw12 = _mm256_mul_pd(c12_00,VV);
583 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
584 fvdw12 = _mm256_mul_pd(c12_00,FF);
585 vvdw = _mm256_add_pd(vvdw12,vvdw6);
586 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
590 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
594 fscal = _mm256_andnot_pd(dummy_mask,fscal);
596 /* Calculate temporary vectorial force */
597 tx = _mm256_mul_pd(fscal,dx00);
598 ty = _mm256_mul_pd(fscal,dy00);
599 tz = _mm256_mul_pd(fscal,dz00);
601 /* Update vectorial force */
602 fix0 = _mm256_add_pd(fix0,tx);
603 fiy0 = _mm256_add_pd(fiy0,ty);
604 fiz0 = _mm256_add_pd(fiz0,tz);
606 fjx0 = _mm256_add_pd(fjx0,tx);
607 fjy0 = _mm256_add_pd(fjy0,ty);
608 fjz0 = _mm256_add_pd(fjz0,tz);
610 /**************************
611 * CALCULATE INTERACTIONS *
612 **************************/
614 r10 = _mm256_mul_pd(rsq10,rinv10);
615 r10 = _mm256_andnot_pd(dummy_mask,r10);
617 /* Compute parameters for interactions between i and j atoms */
618 qq10 = _mm256_mul_pd(iq1,jq0);
620 /* Calculate table index by multiplying r with table scale and truncate to integer */
621 rt = _mm256_mul_pd(r10,vftabscale);
622 vfitab = _mm256_cvttpd_epi32(rt);
623 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
624 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
626 /* CUBIC SPLINE TABLE ELECTROSTATICS */
627 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
628 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
629 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
630 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
631 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
632 Heps = _mm256_mul_pd(vfeps,H);
633 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
634 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
635 velec = _mm256_mul_pd(qq10,VV);
636 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
637 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
639 /* Update potential sum for this i atom from the interaction with this j atom. */
640 velec = _mm256_andnot_pd(dummy_mask,velec);
641 velecsum = _mm256_add_pd(velecsum,velec);
645 fscal = _mm256_andnot_pd(dummy_mask,fscal);
647 /* Calculate temporary vectorial force */
648 tx = _mm256_mul_pd(fscal,dx10);
649 ty = _mm256_mul_pd(fscal,dy10);
650 tz = _mm256_mul_pd(fscal,dz10);
652 /* Update vectorial force */
653 fix1 = _mm256_add_pd(fix1,tx);
654 fiy1 = _mm256_add_pd(fiy1,ty);
655 fiz1 = _mm256_add_pd(fiz1,tz);
657 fjx0 = _mm256_add_pd(fjx0,tx);
658 fjy0 = _mm256_add_pd(fjy0,ty);
659 fjz0 = _mm256_add_pd(fjz0,tz);
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 r20 = _mm256_mul_pd(rsq20,rinv20);
666 r20 = _mm256_andnot_pd(dummy_mask,r20);
668 /* Compute parameters for interactions between i and j atoms */
669 qq20 = _mm256_mul_pd(iq2,jq0);
671 /* Calculate table index by multiplying r with table scale and truncate to integer */
672 rt = _mm256_mul_pd(r20,vftabscale);
673 vfitab = _mm256_cvttpd_epi32(rt);
674 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
675 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
677 /* CUBIC SPLINE TABLE ELECTROSTATICS */
678 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
679 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
680 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
681 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
682 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
683 Heps = _mm256_mul_pd(vfeps,H);
684 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
685 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
686 velec = _mm256_mul_pd(qq20,VV);
687 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
688 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
690 /* Update potential sum for this i atom from the interaction with this j atom. */
691 velec = _mm256_andnot_pd(dummy_mask,velec);
692 velecsum = _mm256_add_pd(velecsum,velec);
696 fscal = _mm256_andnot_pd(dummy_mask,fscal);
698 /* Calculate temporary vectorial force */
699 tx = _mm256_mul_pd(fscal,dx20);
700 ty = _mm256_mul_pd(fscal,dy20);
701 tz = _mm256_mul_pd(fscal,dz20);
703 /* Update vectorial force */
704 fix2 = _mm256_add_pd(fix2,tx);
705 fiy2 = _mm256_add_pd(fiy2,ty);
706 fiz2 = _mm256_add_pd(fiz2,tz);
708 fjx0 = _mm256_add_pd(fjx0,tx);
709 fjy0 = _mm256_add_pd(fjy0,ty);
710 fjz0 = _mm256_add_pd(fjz0,tz);
712 /**************************
713 * CALCULATE INTERACTIONS *
714 **************************/
716 r30 = _mm256_mul_pd(rsq30,rinv30);
717 r30 = _mm256_andnot_pd(dummy_mask,r30);
719 /* Compute parameters for interactions between i and j atoms */
720 qq30 = _mm256_mul_pd(iq3,jq0);
722 /* Calculate table index by multiplying r with table scale and truncate to integer */
723 rt = _mm256_mul_pd(r30,vftabscale);
724 vfitab = _mm256_cvttpd_epi32(rt);
725 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
726 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
728 /* CUBIC SPLINE TABLE ELECTROSTATICS */
729 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
730 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
731 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
732 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
733 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
734 Heps = _mm256_mul_pd(vfeps,H);
735 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
736 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
737 velec = _mm256_mul_pd(qq30,VV);
738 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
739 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
741 /* Update potential sum for this i atom from the interaction with this j atom. */
742 velec = _mm256_andnot_pd(dummy_mask,velec);
743 velecsum = _mm256_add_pd(velecsum,velec);
747 fscal = _mm256_andnot_pd(dummy_mask,fscal);
749 /* Calculate temporary vectorial force */
750 tx = _mm256_mul_pd(fscal,dx30);
751 ty = _mm256_mul_pd(fscal,dy30);
752 tz = _mm256_mul_pd(fscal,dz30);
754 /* Update vectorial force */
755 fix3 = _mm256_add_pd(fix3,tx);
756 fiy3 = _mm256_add_pd(fiy3,ty);
757 fiz3 = _mm256_add_pd(fiz3,tz);
759 fjx0 = _mm256_add_pd(fjx0,tx);
760 fjy0 = _mm256_add_pd(fjy0,ty);
761 fjz0 = _mm256_add_pd(fjz0,tz);
763 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
764 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
765 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
766 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
768 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
770 /* Inner loop uses 192 flops */
773 /* End of innermost loop */
775 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
776 f+i_coord_offset,fshift+i_shift_offset);
779 /* Update potential energies */
780 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
781 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
783 /* Increment number of inner iterations */
784 inneriter += j_index_end - j_index_start;
786 /* Outer loop uses 26 flops */
789 /* Increment number of outer iterations */
792 /* Update outer/inner flops */
794 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*192);
797 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_double
798 * Electrostatics interaction: CubicSplineTable
799 * VdW interaction: CubicSplineTable
800 * Geometry: Water4-Particle
801 * Calculate force/pot: Force
804 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_double
805 (t_nblist * gmx_restrict nlist,
806 rvec * gmx_restrict xx,
807 rvec * gmx_restrict ff,
808 t_forcerec * gmx_restrict fr,
809 t_mdatoms * gmx_restrict mdatoms,
810 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
811 t_nrnb * gmx_restrict nrnb)
813 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
814 * just 0 for non-waters.
815 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
816 * jnr indices corresponding to data put in the four positions in the SIMD register.
818 int i_shift_offset,i_coord_offset,outeriter,inneriter;
819 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
820 int jnrA,jnrB,jnrC,jnrD;
821 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
822 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
823 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
824 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
826 real *shiftvec,*fshift,*x,*f;
827 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
829 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
830 real * vdwioffsetptr0;
831 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
832 real * vdwioffsetptr1;
833 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
834 real * vdwioffsetptr2;
835 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
836 real * vdwioffsetptr3;
837 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
838 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
839 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
840 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
841 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
842 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
843 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
844 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
847 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
850 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
851 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
853 __m128i ifour = _mm_set1_epi32(4);
854 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
856 __m256d dummy_mask,cutoff_mask;
857 __m128 tmpmask0,tmpmask1;
858 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
859 __m256d one = _mm256_set1_pd(1.0);
860 __m256d two = _mm256_set1_pd(2.0);
866 jindex = nlist->jindex;
868 shiftidx = nlist->shift;
870 shiftvec = fr->shift_vec[0];
871 fshift = fr->fshift[0];
872 facel = _mm256_set1_pd(fr->epsfac);
873 charge = mdatoms->chargeA;
874 nvdwtype = fr->ntype;
876 vdwtype = mdatoms->typeA;
878 vftab = kernel_data->table_elec_vdw->data;
879 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
881 /* Setup water-specific parameters */
882 inr = nlist->iinr[0];
883 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
884 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
885 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
886 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
888 /* Avoid stupid compiler warnings */
889 jnrA = jnrB = jnrC = jnrD = 0;
898 for(iidx=0;iidx<4*DIM;iidx++)
903 /* Start outer loop over neighborlists */
904 for(iidx=0; iidx<nri; iidx++)
906 /* Load shift vector for this list */
907 i_shift_offset = DIM*shiftidx[iidx];
909 /* Load limits for loop over neighbors */
910 j_index_start = jindex[iidx];
911 j_index_end = jindex[iidx+1];
913 /* Get outer coordinate index */
915 i_coord_offset = DIM*inr;
917 /* Load i particle coords and add shift vector */
918 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
919 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
921 fix0 = _mm256_setzero_pd();
922 fiy0 = _mm256_setzero_pd();
923 fiz0 = _mm256_setzero_pd();
924 fix1 = _mm256_setzero_pd();
925 fiy1 = _mm256_setzero_pd();
926 fiz1 = _mm256_setzero_pd();
927 fix2 = _mm256_setzero_pd();
928 fiy2 = _mm256_setzero_pd();
929 fiz2 = _mm256_setzero_pd();
930 fix3 = _mm256_setzero_pd();
931 fiy3 = _mm256_setzero_pd();
932 fiz3 = _mm256_setzero_pd();
934 /* Start inner kernel loop */
935 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
938 /* Get j neighbor index, and coordinate index */
943 j_coord_offsetA = DIM*jnrA;
944 j_coord_offsetB = DIM*jnrB;
945 j_coord_offsetC = DIM*jnrC;
946 j_coord_offsetD = DIM*jnrD;
948 /* load j atom coordinates */
949 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
950 x+j_coord_offsetC,x+j_coord_offsetD,
953 /* Calculate displacement vector */
954 dx00 = _mm256_sub_pd(ix0,jx0);
955 dy00 = _mm256_sub_pd(iy0,jy0);
956 dz00 = _mm256_sub_pd(iz0,jz0);
957 dx10 = _mm256_sub_pd(ix1,jx0);
958 dy10 = _mm256_sub_pd(iy1,jy0);
959 dz10 = _mm256_sub_pd(iz1,jz0);
960 dx20 = _mm256_sub_pd(ix2,jx0);
961 dy20 = _mm256_sub_pd(iy2,jy0);
962 dz20 = _mm256_sub_pd(iz2,jz0);
963 dx30 = _mm256_sub_pd(ix3,jx0);
964 dy30 = _mm256_sub_pd(iy3,jy0);
965 dz30 = _mm256_sub_pd(iz3,jz0);
967 /* Calculate squared distance and things based on it */
968 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
969 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
970 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
971 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
973 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
974 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
975 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
976 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
978 /* Load parameters for j particles */
979 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
980 charge+jnrC+0,charge+jnrD+0);
981 vdwjidx0A = 2*vdwtype[jnrA+0];
982 vdwjidx0B = 2*vdwtype[jnrB+0];
983 vdwjidx0C = 2*vdwtype[jnrC+0];
984 vdwjidx0D = 2*vdwtype[jnrD+0];
986 fjx0 = _mm256_setzero_pd();
987 fjy0 = _mm256_setzero_pd();
988 fjz0 = _mm256_setzero_pd();
990 /**************************
991 * CALCULATE INTERACTIONS *
992 **************************/
994 r00 = _mm256_mul_pd(rsq00,rinv00);
996 /* Compute parameters for interactions between i and j atoms */
997 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
998 vdwioffsetptr0+vdwjidx0B,
999 vdwioffsetptr0+vdwjidx0C,
1000 vdwioffsetptr0+vdwjidx0D,
1003 /* Calculate table index by multiplying r with table scale and truncate to integer */
1004 rt = _mm256_mul_pd(r00,vftabscale);
1005 vfitab = _mm256_cvttpd_epi32(rt);
1006 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1007 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1009 /* CUBIC SPLINE TABLE DISPERSION */
1010 vfitab = _mm_add_epi32(vfitab,ifour);
1011 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1012 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1013 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1014 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1015 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1016 Heps = _mm256_mul_pd(vfeps,H);
1017 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1018 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1019 fvdw6 = _mm256_mul_pd(c6_00,FF);
1021 /* CUBIC SPLINE TABLE REPULSION */
1022 vfitab = _mm_add_epi32(vfitab,ifour);
1023 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1024 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1025 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1026 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1027 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1028 Heps = _mm256_mul_pd(vfeps,H);
1029 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1030 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1031 fvdw12 = _mm256_mul_pd(c12_00,FF);
1032 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1036 /* Calculate temporary vectorial force */
1037 tx = _mm256_mul_pd(fscal,dx00);
1038 ty = _mm256_mul_pd(fscal,dy00);
1039 tz = _mm256_mul_pd(fscal,dz00);
1041 /* Update vectorial force */
1042 fix0 = _mm256_add_pd(fix0,tx);
1043 fiy0 = _mm256_add_pd(fiy0,ty);
1044 fiz0 = _mm256_add_pd(fiz0,tz);
1046 fjx0 = _mm256_add_pd(fjx0,tx);
1047 fjy0 = _mm256_add_pd(fjy0,ty);
1048 fjz0 = _mm256_add_pd(fjz0,tz);
1050 /**************************
1051 * CALCULATE INTERACTIONS *
1052 **************************/
1054 r10 = _mm256_mul_pd(rsq10,rinv10);
1056 /* Compute parameters for interactions between i and j atoms */
1057 qq10 = _mm256_mul_pd(iq1,jq0);
1059 /* Calculate table index by multiplying r with table scale and truncate to integer */
1060 rt = _mm256_mul_pd(r10,vftabscale);
1061 vfitab = _mm256_cvttpd_epi32(rt);
1062 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1063 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1065 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1066 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1067 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1068 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1069 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1070 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1071 Heps = _mm256_mul_pd(vfeps,H);
1072 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1073 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1074 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1078 /* Calculate temporary vectorial force */
1079 tx = _mm256_mul_pd(fscal,dx10);
1080 ty = _mm256_mul_pd(fscal,dy10);
1081 tz = _mm256_mul_pd(fscal,dz10);
1083 /* Update vectorial force */
1084 fix1 = _mm256_add_pd(fix1,tx);
1085 fiy1 = _mm256_add_pd(fiy1,ty);
1086 fiz1 = _mm256_add_pd(fiz1,tz);
1088 fjx0 = _mm256_add_pd(fjx0,tx);
1089 fjy0 = _mm256_add_pd(fjy0,ty);
1090 fjz0 = _mm256_add_pd(fjz0,tz);
1092 /**************************
1093 * CALCULATE INTERACTIONS *
1094 **************************/
1096 r20 = _mm256_mul_pd(rsq20,rinv20);
1098 /* Compute parameters for interactions between i and j atoms */
1099 qq20 = _mm256_mul_pd(iq2,jq0);
1101 /* Calculate table index by multiplying r with table scale and truncate to integer */
1102 rt = _mm256_mul_pd(r20,vftabscale);
1103 vfitab = _mm256_cvttpd_epi32(rt);
1104 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1105 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1107 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1108 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1109 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1110 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1111 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1112 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1113 Heps = _mm256_mul_pd(vfeps,H);
1114 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1115 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1116 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1120 /* Calculate temporary vectorial force */
1121 tx = _mm256_mul_pd(fscal,dx20);
1122 ty = _mm256_mul_pd(fscal,dy20);
1123 tz = _mm256_mul_pd(fscal,dz20);
1125 /* Update vectorial force */
1126 fix2 = _mm256_add_pd(fix2,tx);
1127 fiy2 = _mm256_add_pd(fiy2,ty);
1128 fiz2 = _mm256_add_pd(fiz2,tz);
1130 fjx0 = _mm256_add_pd(fjx0,tx);
1131 fjy0 = _mm256_add_pd(fjy0,ty);
1132 fjz0 = _mm256_add_pd(fjz0,tz);
1134 /**************************
1135 * CALCULATE INTERACTIONS *
1136 **************************/
1138 r30 = _mm256_mul_pd(rsq30,rinv30);
1140 /* Compute parameters for interactions between i and j atoms */
1141 qq30 = _mm256_mul_pd(iq3,jq0);
1143 /* Calculate table index by multiplying r with table scale and truncate to integer */
1144 rt = _mm256_mul_pd(r30,vftabscale);
1145 vfitab = _mm256_cvttpd_epi32(rt);
1146 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1147 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1149 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1150 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1151 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1152 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1153 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1154 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1155 Heps = _mm256_mul_pd(vfeps,H);
1156 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1157 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1158 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
1162 /* Calculate temporary vectorial force */
1163 tx = _mm256_mul_pd(fscal,dx30);
1164 ty = _mm256_mul_pd(fscal,dy30);
1165 tz = _mm256_mul_pd(fscal,dz30);
1167 /* Update vectorial force */
1168 fix3 = _mm256_add_pd(fix3,tx);
1169 fiy3 = _mm256_add_pd(fiy3,ty);
1170 fiz3 = _mm256_add_pd(fiz3,tz);
1172 fjx0 = _mm256_add_pd(fjx0,tx);
1173 fjy0 = _mm256_add_pd(fjy0,ty);
1174 fjz0 = _mm256_add_pd(fjz0,tz);
1176 fjptrA = f+j_coord_offsetA;
1177 fjptrB = f+j_coord_offsetB;
1178 fjptrC = f+j_coord_offsetC;
1179 fjptrD = f+j_coord_offsetD;
1181 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1183 /* Inner loop uses 168 flops */
1186 if(jidx<j_index_end)
1189 /* Get j neighbor index, and coordinate index */
1190 jnrlistA = jjnr[jidx];
1191 jnrlistB = jjnr[jidx+1];
1192 jnrlistC = jjnr[jidx+2];
1193 jnrlistD = jjnr[jidx+3];
1194 /* Sign of each element will be negative for non-real atoms.
1195 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1196 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1198 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1200 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1201 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1202 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1204 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1205 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1206 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1207 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1208 j_coord_offsetA = DIM*jnrA;
1209 j_coord_offsetB = DIM*jnrB;
1210 j_coord_offsetC = DIM*jnrC;
1211 j_coord_offsetD = DIM*jnrD;
1213 /* load j atom coordinates */
1214 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1215 x+j_coord_offsetC,x+j_coord_offsetD,
1218 /* Calculate displacement vector */
1219 dx00 = _mm256_sub_pd(ix0,jx0);
1220 dy00 = _mm256_sub_pd(iy0,jy0);
1221 dz00 = _mm256_sub_pd(iz0,jz0);
1222 dx10 = _mm256_sub_pd(ix1,jx0);
1223 dy10 = _mm256_sub_pd(iy1,jy0);
1224 dz10 = _mm256_sub_pd(iz1,jz0);
1225 dx20 = _mm256_sub_pd(ix2,jx0);
1226 dy20 = _mm256_sub_pd(iy2,jy0);
1227 dz20 = _mm256_sub_pd(iz2,jz0);
1228 dx30 = _mm256_sub_pd(ix3,jx0);
1229 dy30 = _mm256_sub_pd(iy3,jy0);
1230 dz30 = _mm256_sub_pd(iz3,jz0);
1232 /* Calculate squared distance and things based on it */
1233 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1234 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1235 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1236 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1238 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1239 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1240 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1241 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1243 /* Load parameters for j particles */
1244 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1245 charge+jnrC+0,charge+jnrD+0);
1246 vdwjidx0A = 2*vdwtype[jnrA+0];
1247 vdwjidx0B = 2*vdwtype[jnrB+0];
1248 vdwjidx0C = 2*vdwtype[jnrC+0];
1249 vdwjidx0D = 2*vdwtype[jnrD+0];
1251 fjx0 = _mm256_setzero_pd();
1252 fjy0 = _mm256_setzero_pd();
1253 fjz0 = _mm256_setzero_pd();
1255 /**************************
1256 * CALCULATE INTERACTIONS *
1257 **************************/
1259 r00 = _mm256_mul_pd(rsq00,rinv00);
1260 r00 = _mm256_andnot_pd(dummy_mask,r00);
1262 /* Compute parameters for interactions between i and j atoms */
1263 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1264 vdwioffsetptr0+vdwjidx0B,
1265 vdwioffsetptr0+vdwjidx0C,
1266 vdwioffsetptr0+vdwjidx0D,
1269 /* Calculate table index by multiplying r with table scale and truncate to integer */
1270 rt = _mm256_mul_pd(r00,vftabscale);
1271 vfitab = _mm256_cvttpd_epi32(rt);
1272 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1273 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1275 /* CUBIC SPLINE TABLE DISPERSION */
1276 vfitab = _mm_add_epi32(vfitab,ifour);
1277 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1278 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1279 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1280 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1281 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1282 Heps = _mm256_mul_pd(vfeps,H);
1283 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1284 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1285 fvdw6 = _mm256_mul_pd(c6_00,FF);
1287 /* CUBIC SPLINE TABLE REPULSION */
1288 vfitab = _mm_add_epi32(vfitab,ifour);
1289 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1290 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1291 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1292 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1293 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1294 Heps = _mm256_mul_pd(vfeps,H);
1295 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1296 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1297 fvdw12 = _mm256_mul_pd(c12_00,FF);
1298 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1302 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1304 /* Calculate temporary vectorial force */
1305 tx = _mm256_mul_pd(fscal,dx00);
1306 ty = _mm256_mul_pd(fscal,dy00);
1307 tz = _mm256_mul_pd(fscal,dz00);
1309 /* Update vectorial force */
1310 fix0 = _mm256_add_pd(fix0,tx);
1311 fiy0 = _mm256_add_pd(fiy0,ty);
1312 fiz0 = _mm256_add_pd(fiz0,tz);
1314 fjx0 = _mm256_add_pd(fjx0,tx);
1315 fjy0 = _mm256_add_pd(fjy0,ty);
1316 fjz0 = _mm256_add_pd(fjz0,tz);
1318 /**************************
1319 * CALCULATE INTERACTIONS *
1320 **************************/
1322 r10 = _mm256_mul_pd(rsq10,rinv10);
1323 r10 = _mm256_andnot_pd(dummy_mask,r10);
1325 /* Compute parameters for interactions between i and j atoms */
1326 qq10 = _mm256_mul_pd(iq1,jq0);
1328 /* Calculate table index by multiplying r with table scale and truncate to integer */
1329 rt = _mm256_mul_pd(r10,vftabscale);
1330 vfitab = _mm256_cvttpd_epi32(rt);
1331 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1332 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1334 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1335 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1336 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1337 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1338 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1339 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1340 Heps = _mm256_mul_pd(vfeps,H);
1341 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1342 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1343 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1347 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1349 /* Calculate temporary vectorial force */
1350 tx = _mm256_mul_pd(fscal,dx10);
1351 ty = _mm256_mul_pd(fscal,dy10);
1352 tz = _mm256_mul_pd(fscal,dz10);
1354 /* Update vectorial force */
1355 fix1 = _mm256_add_pd(fix1,tx);
1356 fiy1 = _mm256_add_pd(fiy1,ty);
1357 fiz1 = _mm256_add_pd(fiz1,tz);
1359 fjx0 = _mm256_add_pd(fjx0,tx);
1360 fjy0 = _mm256_add_pd(fjy0,ty);
1361 fjz0 = _mm256_add_pd(fjz0,tz);
1363 /**************************
1364 * CALCULATE INTERACTIONS *
1365 **************************/
1367 r20 = _mm256_mul_pd(rsq20,rinv20);
1368 r20 = _mm256_andnot_pd(dummy_mask,r20);
1370 /* Compute parameters for interactions between i and j atoms */
1371 qq20 = _mm256_mul_pd(iq2,jq0);
1373 /* Calculate table index by multiplying r with table scale and truncate to integer */
1374 rt = _mm256_mul_pd(r20,vftabscale);
1375 vfitab = _mm256_cvttpd_epi32(rt);
1376 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1377 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1379 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1380 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1381 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1382 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1383 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1384 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1385 Heps = _mm256_mul_pd(vfeps,H);
1386 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1387 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1388 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1392 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1394 /* Calculate temporary vectorial force */
1395 tx = _mm256_mul_pd(fscal,dx20);
1396 ty = _mm256_mul_pd(fscal,dy20);
1397 tz = _mm256_mul_pd(fscal,dz20);
1399 /* Update vectorial force */
1400 fix2 = _mm256_add_pd(fix2,tx);
1401 fiy2 = _mm256_add_pd(fiy2,ty);
1402 fiz2 = _mm256_add_pd(fiz2,tz);
1404 fjx0 = _mm256_add_pd(fjx0,tx);
1405 fjy0 = _mm256_add_pd(fjy0,ty);
1406 fjz0 = _mm256_add_pd(fjz0,tz);
1408 /**************************
1409 * CALCULATE INTERACTIONS *
1410 **************************/
1412 r30 = _mm256_mul_pd(rsq30,rinv30);
1413 r30 = _mm256_andnot_pd(dummy_mask,r30);
1415 /* Compute parameters for interactions between i and j atoms */
1416 qq30 = _mm256_mul_pd(iq3,jq0);
1418 /* Calculate table index by multiplying r with table scale and truncate to integer */
1419 rt = _mm256_mul_pd(r30,vftabscale);
1420 vfitab = _mm256_cvttpd_epi32(rt);
1421 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1422 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1424 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1425 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1426 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1427 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1428 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1429 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1430 Heps = _mm256_mul_pd(vfeps,H);
1431 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1432 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1433 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
1437 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1439 /* Calculate temporary vectorial force */
1440 tx = _mm256_mul_pd(fscal,dx30);
1441 ty = _mm256_mul_pd(fscal,dy30);
1442 tz = _mm256_mul_pd(fscal,dz30);
1444 /* Update vectorial force */
1445 fix3 = _mm256_add_pd(fix3,tx);
1446 fiy3 = _mm256_add_pd(fiy3,ty);
1447 fiz3 = _mm256_add_pd(fiz3,tz);
1449 fjx0 = _mm256_add_pd(fjx0,tx);
1450 fjy0 = _mm256_add_pd(fjy0,ty);
1451 fjz0 = _mm256_add_pd(fjz0,tz);
1453 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1454 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1455 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1456 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1458 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1460 /* Inner loop uses 172 flops */
1463 /* End of innermost loop */
1465 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1466 f+i_coord_offset,fshift+i_shift_offset);
1468 /* Increment number of inner iterations */
1469 inneriter += j_index_end - j_index_start;
1471 /* Outer loop uses 24 flops */
1474 /* Increment number of outer iterations */
1477 /* Update outer/inner flops */
1479 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*172);