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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 "types/simple.h"
44 #include "gromacs/math/vec.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_ElecCSTab_VdwCSTab_GeomW4P1_VF_avx_256_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_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 real * vdwioffsetptr1;
87 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 real * vdwioffsetptr2;
89 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
90 real * vdwioffsetptr3;
91 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
98 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
101 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
104 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
105 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
107 __m128i ifour = _mm_set1_epi32(4);
108 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
110 __m256d dummy_mask,cutoff_mask;
111 __m128 tmpmask0,tmpmask1;
112 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
113 __m256d one = _mm256_set1_pd(1.0);
114 __m256d two = _mm256_set1_pd(2.0);
120 jindex = nlist->jindex;
122 shiftidx = nlist->shift;
124 shiftvec = fr->shift_vec[0];
125 fshift = fr->fshift[0];
126 facel = _mm256_set1_pd(fr->epsfac);
127 charge = mdatoms->chargeA;
128 nvdwtype = fr->ntype;
130 vdwtype = mdatoms->typeA;
132 vftab = kernel_data->table_elec_vdw->data;
133 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
135 /* Setup water-specific parameters */
136 inr = nlist->iinr[0];
137 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
138 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
139 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
140 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
142 /* Avoid stupid compiler warnings */
143 jnrA = jnrB = jnrC = jnrD = 0;
152 for(iidx=0;iidx<4*DIM;iidx++)
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
173 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
175 fix0 = _mm256_setzero_pd();
176 fiy0 = _mm256_setzero_pd();
177 fiz0 = _mm256_setzero_pd();
178 fix1 = _mm256_setzero_pd();
179 fiy1 = _mm256_setzero_pd();
180 fiz1 = _mm256_setzero_pd();
181 fix2 = _mm256_setzero_pd();
182 fiy2 = _mm256_setzero_pd();
183 fiz2 = _mm256_setzero_pd();
184 fix3 = _mm256_setzero_pd();
185 fiy3 = _mm256_setzero_pd();
186 fiz3 = _mm256_setzero_pd();
188 /* Reset potential sums */
189 velecsum = _mm256_setzero_pd();
190 vvdwsum = _mm256_setzero_pd();
192 /* Start inner kernel loop */
193 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
196 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
203 j_coord_offsetC = DIM*jnrC;
204 j_coord_offsetD = DIM*jnrD;
206 /* load j atom coordinates */
207 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
208 x+j_coord_offsetC,x+j_coord_offsetD,
211 /* Calculate displacement vector */
212 dx00 = _mm256_sub_pd(ix0,jx0);
213 dy00 = _mm256_sub_pd(iy0,jy0);
214 dz00 = _mm256_sub_pd(iz0,jz0);
215 dx10 = _mm256_sub_pd(ix1,jx0);
216 dy10 = _mm256_sub_pd(iy1,jy0);
217 dz10 = _mm256_sub_pd(iz1,jz0);
218 dx20 = _mm256_sub_pd(ix2,jx0);
219 dy20 = _mm256_sub_pd(iy2,jy0);
220 dz20 = _mm256_sub_pd(iz2,jz0);
221 dx30 = _mm256_sub_pd(ix3,jx0);
222 dy30 = _mm256_sub_pd(iy3,jy0);
223 dz30 = _mm256_sub_pd(iz3,jz0);
225 /* Calculate squared distance and things based on it */
226 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
227 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
228 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
229 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
231 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
232 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
233 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
234 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
236 /* Load parameters for j particles */
237 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
238 charge+jnrC+0,charge+jnrD+0);
239 vdwjidx0A = 2*vdwtype[jnrA+0];
240 vdwjidx0B = 2*vdwtype[jnrB+0];
241 vdwjidx0C = 2*vdwtype[jnrC+0];
242 vdwjidx0D = 2*vdwtype[jnrD+0];
244 fjx0 = _mm256_setzero_pd();
245 fjy0 = _mm256_setzero_pd();
246 fjz0 = _mm256_setzero_pd();
248 /**************************
249 * CALCULATE INTERACTIONS *
250 **************************/
252 r00 = _mm256_mul_pd(rsq00,rinv00);
254 /* Compute parameters for interactions between i and j atoms */
255 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
256 vdwioffsetptr0+vdwjidx0B,
257 vdwioffsetptr0+vdwjidx0C,
258 vdwioffsetptr0+vdwjidx0D,
261 /* Calculate table index by multiplying r with table scale and truncate to integer */
262 rt = _mm256_mul_pd(r00,vftabscale);
263 vfitab = _mm256_cvttpd_epi32(rt);
264 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
265 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
267 /* CUBIC SPLINE TABLE DISPERSION */
268 vfitab = _mm_add_epi32(vfitab,ifour);
269 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
270 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
271 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
272 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
273 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
274 Heps = _mm256_mul_pd(vfeps,H);
275 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
276 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
277 vvdw6 = _mm256_mul_pd(c6_00,VV);
278 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
279 fvdw6 = _mm256_mul_pd(c6_00,FF);
281 /* CUBIC SPLINE TABLE REPULSION */
282 vfitab = _mm_add_epi32(vfitab,ifour);
283 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
284 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
285 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
286 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
287 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
288 Heps = _mm256_mul_pd(vfeps,H);
289 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
290 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
291 vvdw12 = _mm256_mul_pd(c12_00,VV);
292 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
293 fvdw12 = _mm256_mul_pd(c12_00,FF);
294 vvdw = _mm256_add_pd(vvdw12,vvdw6);
295 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
302 /* Calculate temporary vectorial force */
303 tx = _mm256_mul_pd(fscal,dx00);
304 ty = _mm256_mul_pd(fscal,dy00);
305 tz = _mm256_mul_pd(fscal,dz00);
307 /* Update vectorial force */
308 fix0 = _mm256_add_pd(fix0,tx);
309 fiy0 = _mm256_add_pd(fiy0,ty);
310 fiz0 = _mm256_add_pd(fiz0,tz);
312 fjx0 = _mm256_add_pd(fjx0,tx);
313 fjy0 = _mm256_add_pd(fjy0,ty);
314 fjz0 = _mm256_add_pd(fjz0,tz);
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 r10 = _mm256_mul_pd(rsq10,rinv10);
322 /* Compute parameters for interactions between i and j atoms */
323 qq10 = _mm256_mul_pd(iq1,jq0);
325 /* Calculate table index by multiplying r with table scale and truncate to integer */
326 rt = _mm256_mul_pd(r10,vftabscale);
327 vfitab = _mm256_cvttpd_epi32(rt);
328 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
329 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
331 /* CUBIC SPLINE TABLE ELECTROSTATICS */
332 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
333 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
334 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
335 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
336 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
337 Heps = _mm256_mul_pd(vfeps,H);
338 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
339 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
340 velec = _mm256_mul_pd(qq10,VV);
341 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
342 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velecsum = _mm256_add_pd(velecsum,velec);
349 /* Calculate temporary vectorial force */
350 tx = _mm256_mul_pd(fscal,dx10);
351 ty = _mm256_mul_pd(fscal,dy10);
352 tz = _mm256_mul_pd(fscal,dz10);
354 /* Update vectorial force */
355 fix1 = _mm256_add_pd(fix1,tx);
356 fiy1 = _mm256_add_pd(fiy1,ty);
357 fiz1 = _mm256_add_pd(fiz1,tz);
359 fjx0 = _mm256_add_pd(fjx0,tx);
360 fjy0 = _mm256_add_pd(fjy0,ty);
361 fjz0 = _mm256_add_pd(fjz0,tz);
363 /**************************
364 * CALCULATE INTERACTIONS *
365 **************************/
367 r20 = _mm256_mul_pd(rsq20,rinv20);
369 /* Compute parameters for interactions between i and j atoms */
370 qq20 = _mm256_mul_pd(iq2,jq0);
372 /* Calculate table index by multiplying r with table scale and truncate to integer */
373 rt = _mm256_mul_pd(r20,vftabscale);
374 vfitab = _mm256_cvttpd_epi32(rt);
375 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
376 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
378 /* CUBIC SPLINE TABLE ELECTROSTATICS */
379 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
380 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
381 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
382 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
383 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
384 Heps = _mm256_mul_pd(vfeps,H);
385 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
386 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
387 velec = _mm256_mul_pd(qq20,VV);
388 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
389 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
391 /* Update potential sum for this i atom from the interaction with this j atom. */
392 velecsum = _mm256_add_pd(velecsum,velec);
396 /* Calculate temporary vectorial force */
397 tx = _mm256_mul_pd(fscal,dx20);
398 ty = _mm256_mul_pd(fscal,dy20);
399 tz = _mm256_mul_pd(fscal,dz20);
401 /* Update vectorial force */
402 fix2 = _mm256_add_pd(fix2,tx);
403 fiy2 = _mm256_add_pd(fiy2,ty);
404 fiz2 = _mm256_add_pd(fiz2,tz);
406 fjx0 = _mm256_add_pd(fjx0,tx);
407 fjy0 = _mm256_add_pd(fjy0,ty);
408 fjz0 = _mm256_add_pd(fjz0,tz);
410 /**************************
411 * CALCULATE INTERACTIONS *
412 **************************/
414 r30 = _mm256_mul_pd(rsq30,rinv30);
416 /* Compute parameters for interactions between i and j atoms */
417 qq30 = _mm256_mul_pd(iq3,jq0);
419 /* Calculate table index by multiplying r with table scale and truncate to integer */
420 rt = _mm256_mul_pd(r30,vftabscale);
421 vfitab = _mm256_cvttpd_epi32(rt);
422 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
423 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
425 /* CUBIC SPLINE TABLE ELECTROSTATICS */
426 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
427 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
428 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
429 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
430 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
431 Heps = _mm256_mul_pd(vfeps,H);
432 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
433 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
434 velec = _mm256_mul_pd(qq30,VV);
435 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
436 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
438 /* Update potential sum for this i atom from the interaction with this j atom. */
439 velecsum = _mm256_add_pd(velecsum,velec);
443 /* Calculate temporary vectorial force */
444 tx = _mm256_mul_pd(fscal,dx30);
445 ty = _mm256_mul_pd(fscal,dy30);
446 tz = _mm256_mul_pd(fscal,dz30);
448 /* Update vectorial force */
449 fix3 = _mm256_add_pd(fix3,tx);
450 fiy3 = _mm256_add_pd(fiy3,ty);
451 fiz3 = _mm256_add_pd(fiz3,tz);
453 fjx0 = _mm256_add_pd(fjx0,tx);
454 fjy0 = _mm256_add_pd(fjy0,ty);
455 fjz0 = _mm256_add_pd(fjz0,tz);
457 fjptrA = f+j_coord_offsetA;
458 fjptrB = f+j_coord_offsetB;
459 fjptrC = f+j_coord_offsetC;
460 fjptrD = f+j_coord_offsetD;
462 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
464 /* Inner loop uses 188 flops */
470 /* Get j neighbor index, and coordinate index */
471 jnrlistA = jjnr[jidx];
472 jnrlistB = jjnr[jidx+1];
473 jnrlistC = jjnr[jidx+2];
474 jnrlistD = jjnr[jidx+3];
475 /* Sign of each element will be negative for non-real atoms.
476 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
477 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
479 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
481 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
482 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
483 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
485 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
486 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
487 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
488 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
489 j_coord_offsetA = DIM*jnrA;
490 j_coord_offsetB = DIM*jnrB;
491 j_coord_offsetC = DIM*jnrC;
492 j_coord_offsetD = DIM*jnrD;
494 /* load j atom coordinates */
495 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
496 x+j_coord_offsetC,x+j_coord_offsetD,
499 /* Calculate displacement vector */
500 dx00 = _mm256_sub_pd(ix0,jx0);
501 dy00 = _mm256_sub_pd(iy0,jy0);
502 dz00 = _mm256_sub_pd(iz0,jz0);
503 dx10 = _mm256_sub_pd(ix1,jx0);
504 dy10 = _mm256_sub_pd(iy1,jy0);
505 dz10 = _mm256_sub_pd(iz1,jz0);
506 dx20 = _mm256_sub_pd(ix2,jx0);
507 dy20 = _mm256_sub_pd(iy2,jy0);
508 dz20 = _mm256_sub_pd(iz2,jz0);
509 dx30 = _mm256_sub_pd(ix3,jx0);
510 dy30 = _mm256_sub_pd(iy3,jy0);
511 dz30 = _mm256_sub_pd(iz3,jz0);
513 /* Calculate squared distance and things based on it */
514 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
515 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
516 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
517 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
519 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
520 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
521 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
522 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
524 /* Load parameters for j particles */
525 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
526 charge+jnrC+0,charge+jnrD+0);
527 vdwjidx0A = 2*vdwtype[jnrA+0];
528 vdwjidx0B = 2*vdwtype[jnrB+0];
529 vdwjidx0C = 2*vdwtype[jnrC+0];
530 vdwjidx0D = 2*vdwtype[jnrD+0];
532 fjx0 = _mm256_setzero_pd();
533 fjy0 = _mm256_setzero_pd();
534 fjz0 = _mm256_setzero_pd();
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 r00 = _mm256_mul_pd(rsq00,rinv00);
541 r00 = _mm256_andnot_pd(dummy_mask,r00);
543 /* Compute parameters for interactions between i and j atoms */
544 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
545 vdwioffsetptr0+vdwjidx0B,
546 vdwioffsetptr0+vdwjidx0C,
547 vdwioffsetptr0+vdwjidx0D,
550 /* Calculate table index by multiplying r with table scale and truncate to integer */
551 rt = _mm256_mul_pd(r00,vftabscale);
552 vfitab = _mm256_cvttpd_epi32(rt);
553 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
554 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
556 /* CUBIC SPLINE TABLE DISPERSION */
557 vfitab = _mm_add_epi32(vfitab,ifour);
558 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
559 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
560 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
561 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
562 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
563 Heps = _mm256_mul_pd(vfeps,H);
564 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
565 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
566 vvdw6 = _mm256_mul_pd(c6_00,VV);
567 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
568 fvdw6 = _mm256_mul_pd(c6_00,FF);
570 /* CUBIC SPLINE TABLE REPULSION */
571 vfitab = _mm_add_epi32(vfitab,ifour);
572 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
573 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
574 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
575 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
576 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
577 Heps = _mm256_mul_pd(vfeps,H);
578 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
579 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
580 vvdw12 = _mm256_mul_pd(c12_00,VV);
581 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
582 fvdw12 = _mm256_mul_pd(c12_00,FF);
583 vvdw = _mm256_add_pd(vvdw12,vvdw6);
584 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
586 /* Update potential sum for this i atom from the interaction with this j atom. */
587 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
588 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
592 fscal = _mm256_andnot_pd(dummy_mask,fscal);
594 /* Calculate temporary vectorial force */
595 tx = _mm256_mul_pd(fscal,dx00);
596 ty = _mm256_mul_pd(fscal,dy00);
597 tz = _mm256_mul_pd(fscal,dz00);
599 /* Update vectorial force */
600 fix0 = _mm256_add_pd(fix0,tx);
601 fiy0 = _mm256_add_pd(fiy0,ty);
602 fiz0 = _mm256_add_pd(fiz0,tz);
604 fjx0 = _mm256_add_pd(fjx0,tx);
605 fjy0 = _mm256_add_pd(fjy0,ty);
606 fjz0 = _mm256_add_pd(fjz0,tz);
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
612 r10 = _mm256_mul_pd(rsq10,rinv10);
613 r10 = _mm256_andnot_pd(dummy_mask,r10);
615 /* Compute parameters for interactions between i and j atoms */
616 qq10 = _mm256_mul_pd(iq1,jq0);
618 /* Calculate table index by multiplying r with table scale and truncate to integer */
619 rt = _mm256_mul_pd(r10,vftabscale);
620 vfitab = _mm256_cvttpd_epi32(rt);
621 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
622 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
624 /* CUBIC SPLINE TABLE ELECTROSTATICS */
625 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
626 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
627 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
628 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
629 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
630 Heps = _mm256_mul_pd(vfeps,H);
631 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
632 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
633 velec = _mm256_mul_pd(qq10,VV);
634 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
635 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
637 /* Update potential sum for this i atom from the interaction with this j atom. */
638 velec = _mm256_andnot_pd(dummy_mask,velec);
639 velecsum = _mm256_add_pd(velecsum,velec);
643 fscal = _mm256_andnot_pd(dummy_mask,fscal);
645 /* Calculate temporary vectorial force */
646 tx = _mm256_mul_pd(fscal,dx10);
647 ty = _mm256_mul_pd(fscal,dy10);
648 tz = _mm256_mul_pd(fscal,dz10);
650 /* Update vectorial force */
651 fix1 = _mm256_add_pd(fix1,tx);
652 fiy1 = _mm256_add_pd(fiy1,ty);
653 fiz1 = _mm256_add_pd(fiz1,tz);
655 fjx0 = _mm256_add_pd(fjx0,tx);
656 fjy0 = _mm256_add_pd(fjy0,ty);
657 fjz0 = _mm256_add_pd(fjz0,tz);
659 /**************************
660 * CALCULATE INTERACTIONS *
661 **************************/
663 r20 = _mm256_mul_pd(rsq20,rinv20);
664 r20 = _mm256_andnot_pd(dummy_mask,r20);
666 /* Compute parameters for interactions between i and j atoms */
667 qq20 = _mm256_mul_pd(iq2,jq0);
669 /* Calculate table index by multiplying r with table scale and truncate to integer */
670 rt = _mm256_mul_pd(r20,vftabscale);
671 vfitab = _mm256_cvttpd_epi32(rt);
672 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
673 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
675 /* CUBIC SPLINE TABLE ELECTROSTATICS */
676 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
677 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
678 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
679 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
680 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
681 Heps = _mm256_mul_pd(vfeps,H);
682 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
683 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
684 velec = _mm256_mul_pd(qq20,VV);
685 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
686 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
688 /* Update potential sum for this i atom from the interaction with this j atom. */
689 velec = _mm256_andnot_pd(dummy_mask,velec);
690 velecsum = _mm256_add_pd(velecsum,velec);
694 fscal = _mm256_andnot_pd(dummy_mask,fscal);
696 /* Calculate temporary vectorial force */
697 tx = _mm256_mul_pd(fscal,dx20);
698 ty = _mm256_mul_pd(fscal,dy20);
699 tz = _mm256_mul_pd(fscal,dz20);
701 /* Update vectorial force */
702 fix2 = _mm256_add_pd(fix2,tx);
703 fiy2 = _mm256_add_pd(fiy2,ty);
704 fiz2 = _mm256_add_pd(fiz2,tz);
706 fjx0 = _mm256_add_pd(fjx0,tx);
707 fjy0 = _mm256_add_pd(fjy0,ty);
708 fjz0 = _mm256_add_pd(fjz0,tz);
710 /**************************
711 * CALCULATE INTERACTIONS *
712 **************************/
714 r30 = _mm256_mul_pd(rsq30,rinv30);
715 r30 = _mm256_andnot_pd(dummy_mask,r30);
717 /* Compute parameters for interactions between i and j atoms */
718 qq30 = _mm256_mul_pd(iq3,jq0);
720 /* Calculate table index by multiplying r with table scale and truncate to integer */
721 rt = _mm256_mul_pd(r30,vftabscale);
722 vfitab = _mm256_cvttpd_epi32(rt);
723 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
724 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
726 /* CUBIC SPLINE TABLE ELECTROSTATICS */
727 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
728 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
729 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
730 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
731 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
732 Heps = _mm256_mul_pd(vfeps,H);
733 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
734 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
735 velec = _mm256_mul_pd(qq30,VV);
736 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
737 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velec = _mm256_andnot_pd(dummy_mask,velec);
741 velecsum = _mm256_add_pd(velecsum,velec);
745 fscal = _mm256_andnot_pd(dummy_mask,fscal);
747 /* Calculate temporary vectorial force */
748 tx = _mm256_mul_pd(fscal,dx30);
749 ty = _mm256_mul_pd(fscal,dy30);
750 tz = _mm256_mul_pd(fscal,dz30);
752 /* Update vectorial force */
753 fix3 = _mm256_add_pd(fix3,tx);
754 fiy3 = _mm256_add_pd(fiy3,ty);
755 fiz3 = _mm256_add_pd(fiz3,tz);
757 fjx0 = _mm256_add_pd(fjx0,tx);
758 fjy0 = _mm256_add_pd(fjy0,ty);
759 fjz0 = _mm256_add_pd(fjz0,tz);
761 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
762 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
763 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
764 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
766 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
768 /* Inner loop uses 192 flops */
771 /* End of innermost loop */
773 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
774 f+i_coord_offset,fshift+i_shift_offset);
777 /* Update potential energies */
778 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
779 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
781 /* Increment number of inner iterations */
782 inneriter += j_index_end - j_index_start;
784 /* Outer loop uses 26 flops */
787 /* Increment number of outer iterations */
790 /* Update outer/inner flops */
792 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*192);
795 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_double
796 * Electrostatics interaction: CubicSplineTable
797 * VdW interaction: CubicSplineTable
798 * Geometry: Water4-Particle
799 * Calculate force/pot: Force
802 nb_kernel_ElecCSTab_VdwCSTab_GeomW4P1_F_avx_256_double
803 (t_nblist * gmx_restrict nlist,
804 rvec * gmx_restrict xx,
805 rvec * gmx_restrict ff,
806 t_forcerec * gmx_restrict fr,
807 t_mdatoms * gmx_restrict mdatoms,
808 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
809 t_nrnb * gmx_restrict nrnb)
811 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
812 * just 0 for non-waters.
813 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
814 * jnr indices corresponding to data put in the four positions in the SIMD register.
816 int i_shift_offset,i_coord_offset,outeriter,inneriter;
817 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
818 int jnrA,jnrB,jnrC,jnrD;
819 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
820 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
821 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
822 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
824 real *shiftvec,*fshift,*x,*f;
825 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
827 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
828 real * vdwioffsetptr0;
829 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
830 real * vdwioffsetptr1;
831 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
832 real * vdwioffsetptr2;
833 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
834 real * vdwioffsetptr3;
835 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
836 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
837 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
838 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
839 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
840 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
841 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
842 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
845 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
848 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
849 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
851 __m128i ifour = _mm_set1_epi32(4);
852 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
854 __m256d dummy_mask,cutoff_mask;
855 __m128 tmpmask0,tmpmask1;
856 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
857 __m256d one = _mm256_set1_pd(1.0);
858 __m256d two = _mm256_set1_pd(2.0);
864 jindex = nlist->jindex;
866 shiftidx = nlist->shift;
868 shiftvec = fr->shift_vec[0];
869 fshift = fr->fshift[0];
870 facel = _mm256_set1_pd(fr->epsfac);
871 charge = mdatoms->chargeA;
872 nvdwtype = fr->ntype;
874 vdwtype = mdatoms->typeA;
876 vftab = kernel_data->table_elec_vdw->data;
877 vftabscale = _mm256_set1_pd(kernel_data->table_elec_vdw->scale);
879 /* Setup water-specific parameters */
880 inr = nlist->iinr[0];
881 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
882 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
883 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
884 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
886 /* Avoid stupid compiler warnings */
887 jnrA = jnrB = jnrC = jnrD = 0;
896 for(iidx=0;iidx<4*DIM;iidx++)
901 /* Start outer loop over neighborlists */
902 for(iidx=0; iidx<nri; iidx++)
904 /* Load shift vector for this list */
905 i_shift_offset = DIM*shiftidx[iidx];
907 /* Load limits for loop over neighbors */
908 j_index_start = jindex[iidx];
909 j_index_end = jindex[iidx+1];
911 /* Get outer coordinate index */
913 i_coord_offset = DIM*inr;
915 /* Load i particle coords and add shift vector */
916 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
917 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
919 fix0 = _mm256_setzero_pd();
920 fiy0 = _mm256_setzero_pd();
921 fiz0 = _mm256_setzero_pd();
922 fix1 = _mm256_setzero_pd();
923 fiy1 = _mm256_setzero_pd();
924 fiz1 = _mm256_setzero_pd();
925 fix2 = _mm256_setzero_pd();
926 fiy2 = _mm256_setzero_pd();
927 fiz2 = _mm256_setzero_pd();
928 fix3 = _mm256_setzero_pd();
929 fiy3 = _mm256_setzero_pd();
930 fiz3 = _mm256_setzero_pd();
932 /* Start inner kernel loop */
933 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
936 /* Get j neighbor index, and coordinate index */
941 j_coord_offsetA = DIM*jnrA;
942 j_coord_offsetB = DIM*jnrB;
943 j_coord_offsetC = DIM*jnrC;
944 j_coord_offsetD = DIM*jnrD;
946 /* load j atom coordinates */
947 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
948 x+j_coord_offsetC,x+j_coord_offsetD,
951 /* Calculate displacement vector */
952 dx00 = _mm256_sub_pd(ix0,jx0);
953 dy00 = _mm256_sub_pd(iy0,jy0);
954 dz00 = _mm256_sub_pd(iz0,jz0);
955 dx10 = _mm256_sub_pd(ix1,jx0);
956 dy10 = _mm256_sub_pd(iy1,jy0);
957 dz10 = _mm256_sub_pd(iz1,jz0);
958 dx20 = _mm256_sub_pd(ix2,jx0);
959 dy20 = _mm256_sub_pd(iy2,jy0);
960 dz20 = _mm256_sub_pd(iz2,jz0);
961 dx30 = _mm256_sub_pd(ix3,jx0);
962 dy30 = _mm256_sub_pd(iy3,jy0);
963 dz30 = _mm256_sub_pd(iz3,jz0);
965 /* Calculate squared distance and things based on it */
966 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
967 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
968 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
969 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
971 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
972 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
973 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
974 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
976 /* Load parameters for j particles */
977 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
978 charge+jnrC+0,charge+jnrD+0);
979 vdwjidx0A = 2*vdwtype[jnrA+0];
980 vdwjidx0B = 2*vdwtype[jnrB+0];
981 vdwjidx0C = 2*vdwtype[jnrC+0];
982 vdwjidx0D = 2*vdwtype[jnrD+0];
984 fjx0 = _mm256_setzero_pd();
985 fjy0 = _mm256_setzero_pd();
986 fjz0 = _mm256_setzero_pd();
988 /**************************
989 * CALCULATE INTERACTIONS *
990 **************************/
992 r00 = _mm256_mul_pd(rsq00,rinv00);
994 /* Compute parameters for interactions between i and j atoms */
995 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
996 vdwioffsetptr0+vdwjidx0B,
997 vdwioffsetptr0+vdwjidx0C,
998 vdwioffsetptr0+vdwjidx0D,
1001 /* Calculate table index by multiplying r with table scale and truncate to integer */
1002 rt = _mm256_mul_pd(r00,vftabscale);
1003 vfitab = _mm256_cvttpd_epi32(rt);
1004 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1005 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1007 /* CUBIC SPLINE TABLE DISPERSION */
1008 vfitab = _mm_add_epi32(vfitab,ifour);
1009 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1010 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1011 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1012 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1013 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1014 Heps = _mm256_mul_pd(vfeps,H);
1015 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1016 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1017 fvdw6 = _mm256_mul_pd(c6_00,FF);
1019 /* CUBIC SPLINE TABLE REPULSION */
1020 vfitab = _mm_add_epi32(vfitab,ifour);
1021 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1022 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1023 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1024 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1025 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1026 Heps = _mm256_mul_pd(vfeps,H);
1027 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1028 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1029 fvdw12 = _mm256_mul_pd(c12_00,FF);
1030 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1034 /* Calculate temporary vectorial force */
1035 tx = _mm256_mul_pd(fscal,dx00);
1036 ty = _mm256_mul_pd(fscal,dy00);
1037 tz = _mm256_mul_pd(fscal,dz00);
1039 /* Update vectorial force */
1040 fix0 = _mm256_add_pd(fix0,tx);
1041 fiy0 = _mm256_add_pd(fiy0,ty);
1042 fiz0 = _mm256_add_pd(fiz0,tz);
1044 fjx0 = _mm256_add_pd(fjx0,tx);
1045 fjy0 = _mm256_add_pd(fjy0,ty);
1046 fjz0 = _mm256_add_pd(fjz0,tz);
1048 /**************************
1049 * CALCULATE INTERACTIONS *
1050 **************************/
1052 r10 = _mm256_mul_pd(rsq10,rinv10);
1054 /* Compute parameters for interactions between i and j atoms */
1055 qq10 = _mm256_mul_pd(iq1,jq0);
1057 /* Calculate table index by multiplying r with table scale and truncate to integer */
1058 rt = _mm256_mul_pd(r10,vftabscale);
1059 vfitab = _mm256_cvttpd_epi32(rt);
1060 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1061 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1063 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1064 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1065 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1066 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1067 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1068 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1069 Heps = _mm256_mul_pd(vfeps,H);
1070 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1071 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1072 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1076 /* Calculate temporary vectorial force */
1077 tx = _mm256_mul_pd(fscal,dx10);
1078 ty = _mm256_mul_pd(fscal,dy10);
1079 tz = _mm256_mul_pd(fscal,dz10);
1081 /* Update vectorial force */
1082 fix1 = _mm256_add_pd(fix1,tx);
1083 fiy1 = _mm256_add_pd(fiy1,ty);
1084 fiz1 = _mm256_add_pd(fiz1,tz);
1086 fjx0 = _mm256_add_pd(fjx0,tx);
1087 fjy0 = _mm256_add_pd(fjy0,ty);
1088 fjz0 = _mm256_add_pd(fjz0,tz);
1090 /**************************
1091 * CALCULATE INTERACTIONS *
1092 **************************/
1094 r20 = _mm256_mul_pd(rsq20,rinv20);
1096 /* Compute parameters for interactions between i and j atoms */
1097 qq20 = _mm256_mul_pd(iq2,jq0);
1099 /* Calculate table index by multiplying r with table scale and truncate to integer */
1100 rt = _mm256_mul_pd(r20,vftabscale);
1101 vfitab = _mm256_cvttpd_epi32(rt);
1102 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1103 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1105 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1106 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1107 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1108 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1109 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1110 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1111 Heps = _mm256_mul_pd(vfeps,H);
1112 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1113 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1114 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1118 /* Calculate temporary vectorial force */
1119 tx = _mm256_mul_pd(fscal,dx20);
1120 ty = _mm256_mul_pd(fscal,dy20);
1121 tz = _mm256_mul_pd(fscal,dz20);
1123 /* Update vectorial force */
1124 fix2 = _mm256_add_pd(fix2,tx);
1125 fiy2 = _mm256_add_pd(fiy2,ty);
1126 fiz2 = _mm256_add_pd(fiz2,tz);
1128 fjx0 = _mm256_add_pd(fjx0,tx);
1129 fjy0 = _mm256_add_pd(fjy0,ty);
1130 fjz0 = _mm256_add_pd(fjz0,tz);
1132 /**************************
1133 * CALCULATE INTERACTIONS *
1134 **************************/
1136 r30 = _mm256_mul_pd(rsq30,rinv30);
1138 /* Compute parameters for interactions between i and j atoms */
1139 qq30 = _mm256_mul_pd(iq3,jq0);
1141 /* Calculate table index by multiplying r with table scale and truncate to integer */
1142 rt = _mm256_mul_pd(r30,vftabscale);
1143 vfitab = _mm256_cvttpd_epi32(rt);
1144 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1145 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1147 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1148 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1149 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1150 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1151 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1152 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1153 Heps = _mm256_mul_pd(vfeps,H);
1154 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1155 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1156 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
1160 /* Calculate temporary vectorial force */
1161 tx = _mm256_mul_pd(fscal,dx30);
1162 ty = _mm256_mul_pd(fscal,dy30);
1163 tz = _mm256_mul_pd(fscal,dz30);
1165 /* Update vectorial force */
1166 fix3 = _mm256_add_pd(fix3,tx);
1167 fiy3 = _mm256_add_pd(fiy3,ty);
1168 fiz3 = _mm256_add_pd(fiz3,tz);
1170 fjx0 = _mm256_add_pd(fjx0,tx);
1171 fjy0 = _mm256_add_pd(fjy0,ty);
1172 fjz0 = _mm256_add_pd(fjz0,tz);
1174 fjptrA = f+j_coord_offsetA;
1175 fjptrB = f+j_coord_offsetB;
1176 fjptrC = f+j_coord_offsetC;
1177 fjptrD = f+j_coord_offsetD;
1179 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1181 /* Inner loop uses 168 flops */
1184 if(jidx<j_index_end)
1187 /* Get j neighbor index, and coordinate index */
1188 jnrlistA = jjnr[jidx];
1189 jnrlistB = jjnr[jidx+1];
1190 jnrlistC = jjnr[jidx+2];
1191 jnrlistD = jjnr[jidx+3];
1192 /* Sign of each element will be negative for non-real atoms.
1193 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1194 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1196 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1198 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1199 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1200 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1202 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1203 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1204 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1205 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1206 j_coord_offsetA = DIM*jnrA;
1207 j_coord_offsetB = DIM*jnrB;
1208 j_coord_offsetC = DIM*jnrC;
1209 j_coord_offsetD = DIM*jnrD;
1211 /* load j atom coordinates */
1212 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1213 x+j_coord_offsetC,x+j_coord_offsetD,
1216 /* Calculate displacement vector */
1217 dx00 = _mm256_sub_pd(ix0,jx0);
1218 dy00 = _mm256_sub_pd(iy0,jy0);
1219 dz00 = _mm256_sub_pd(iz0,jz0);
1220 dx10 = _mm256_sub_pd(ix1,jx0);
1221 dy10 = _mm256_sub_pd(iy1,jy0);
1222 dz10 = _mm256_sub_pd(iz1,jz0);
1223 dx20 = _mm256_sub_pd(ix2,jx0);
1224 dy20 = _mm256_sub_pd(iy2,jy0);
1225 dz20 = _mm256_sub_pd(iz2,jz0);
1226 dx30 = _mm256_sub_pd(ix3,jx0);
1227 dy30 = _mm256_sub_pd(iy3,jy0);
1228 dz30 = _mm256_sub_pd(iz3,jz0);
1230 /* Calculate squared distance and things based on it */
1231 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1232 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1233 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1234 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1236 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1237 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1238 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1239 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1241 /* Load parameters for j particles */
1242 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1243 charge+jnrC+0,charge+jnrD+0);
1244 vdwjidx0A = 2*vdwtype[jnrA+0];
1245 vdwjidx0B = 2*vdwtype[jnrB+0];
1246 vdwjidx0C = 2*vdwtype[jnrC+0];
1247 vdwjidx0D = 2*vdwtype[jnrD+0];
1249 fjx0 = _mm256_setzero_pd();
1250 fjy0 = _mm256_setzero_pd();
1251 fjz0 = _mm256_setzero_pd();
1253 /**************************
1254 * CALCULATE INTERACTIONS *
1255 **************************/
1257 r00 = _mm256_mul_pd(rsq00,rinv00);
1258 r00 = _mm256_andnot_pd(dummy_mask,r00);
1260 /* Compute parameters for interactions between i and j atoms */
1261 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1262 vdwioffsetptr0+vdwjidx0B,
1263 vdwioffsetptr0+vdwjidx0C,
1264 vdwioffsetptr0+vdwjidx0D,
1267 /* Calculate table index by multiplying r with table scale and truncate to integer */
1268 rt = _mm256_mul_pd(r00,vftabscale);
1269 vfitab = _mm256_cvttpd_epi32(rt);
1270 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1271 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1273 /* CUBIC SPLINE TABLE DISPERSION */
1274 vfitab = _mm_add_epi32(vfitab,ifour);
1275 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1276 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1277 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1278 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1279 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1280 Heps = _mm256_mul_pd(vfeps,H);
1281 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1282 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1283 fvdw6 = _mm256_mul_pd(c6_00,FF);
1285 /* CUBIC SPLINE TABLE REPULSION */
1286 vfitab = _mm_add_epi32(vfitab,ifour);
1287 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1288 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1289 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1290 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1291 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1292 Heps = _mm256_mul_pd(vfeps,H);
1293 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1294 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1295 fvdw12 = _mm256_mul_pd(c12_00,FF);
1296 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1300 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1302 /* Calculate temporary vectorial force */
1303 tx = _mm256_mul_pd(fscal,dx00);
1304 ty = _mm256_mul_pd(fscal,dy00);
1305 tz = _mm256_mul_pd(fscal,dz00);
1307 /* Update vectorial force */
1308 fix0 = _mm256_add_pd(fix0,tx);
1309 fiy0 = _mm256_add_pd(fiy0,ty);
1310 fiz0 = _mm256_add_pd(fiz0,tz);
1312 fjx0 = _mm256_add_pd(fjx0,tx);
1313 fjy0 = _mm256_add_pd(fjy0,ty);
1314 fjz0 = _mm256_add_pd(fjz0,tz);
1316 /**************************
1317 * CALCULATE INTERACTIONS *
1318 **************************/
1320 r10 = _mm256_mul_pd(rsq10,rinv10);
1321 r10 = _mm256_andnot_pd(dummy_mask,r10);
1323 /* Compute parameters for interactions between i and j atoms */
1324 qq10 = _mm256_mul_pd(iq1,jq0);
1326 /* Calculate table index by multiplying r with table scale and truncate to integer */
1327 rt = _mm256_mul_pd(r10,vftabscale);
1328 vfitab = _mm256_cvttpd_epi32(rt);
1329 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1330 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1332 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1333 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1334 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1335 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1336 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1337 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1338 Heps = _mm256_mul_pd(vfeps,H);
1339 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1340 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1341 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1345 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1347 /* Calculate temporary vectorial force */
1348 tx = _mm256_mul_pd(fscal,dx10);
1349 ty = _mm256_mul_pd(fscal,dy10);
1350 tz = _mm256_mul_pd(fscal,dz10);
1352 /* Update vectorial force */
1353 fix1 = _mm256_add_pd(fix1,tx);
1354 fiy1 = _mm256_add_pd(fiy1,ty);
1355 fiz1 = _mm256_add_pd(fiz1,tz);
1357 fjx0 = _mm256_add_pd(fjx0,tx);
1358 fjy0 = _mm256_add_pd(fjy0,ty);
1359 fjz0 = _mm256_add_pd(fjz0,tz);
1361 /**************************
1362 * CALCULATE INTERACTIONS *
1363 **************************/
1365 r20 = _mm256_mul_pd(rsq20,rinv20);
1366 r20 = _mm256_andnot_pd(dummy_mask,r20);
1368 /* Compute parameters for interactions between i and j atoms */
1369 qq20 = _mm256_mul_pd(iq2,jq0);
1371 /* Calculate table index by multiplying r with table scale and truncate to integer */
1372 rt = _mm256_mul_pd(r20,vftabscale);
1373 vfitab = _mm256_cvttpd_epi32(rt);
1374 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1375 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1377 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1378 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1379 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1380 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1381 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1382 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1383 Heps = _mm256_mul_pd(vfeps,H);
1384 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1385 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1386 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1390 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1392 /* Calculate temporary vectorial force */
1393 tx = _mm256_mul_pd(fscal,dx20);
1394 ty = _mm256_mul_pd(fscal,dy20);
1395 tz = _mm256_mul_pd(fscal,dz20);
1397 /* Update vectorial force */
1398 fix2 = _mm256_add_pd(fix2,tx);
1399 fiy2 = _mm256_add_pd(fiy2,ty);
1400 fiz2 = _mm256_add_pd(fiz2,tz);
1402 fjx0 = _mm256_add_pd(fjx0,tx);
1403 fjy0 = _mm256_add_pd(fjy0,ty);
1404 fjz0 = _mm256_add_pd(fjz0,tz);
1406 /**************************
1407 * CALCULATE INTERACTIONS *
1408 **************************/
1410 r30 = _mm256_mul_pd(rsq30,rinv30);
1411 r30 = _mm256_andnot_pd(dummy_mask,r30);
1413 /* Compute parameters for interactions between i and j atoms */
1414 qq30 = _mm256_mul_pd(iq3,jq0);
1416 /* Calculate table index by multiplying r with table scale and truncate to integer */
1417 rt = _mm256_mul_pd(r30,vftabscale);
1418 vfitab = _mm256_cvttpd_epi32(rt);
1419 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1420 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
1422 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1423 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1424 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1425 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1426 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1427 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1428 Heps = _mm256_mul_pd(vfeps,H);
1429 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1430 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1431 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq30,FF),_mm256_mul_pd(vftabscale,rinv30)));
1435 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1437 /* Calculate temporary vectorial force */
1438 tx = _mm256_mul_pd(fscal,dx30);
1439 ty = _mm256_mul_pd(fscal,dy30);
1440 tz = _mm256_mul_pd(fscal,dz30);
1442 /* Update vectorial force */
1443 fix3 = _mm256_add_pd(fix3,tx);
1444 fiy3 = _mm256_add_pd(fiy3,ty);
1445 fiz3 = _mm256_add_pd(fiz3,tz);
1447 fjx0 = _mm256_add_pd(fjx0,tx);
1448 fjy0 = _mm256_add_pd(fjy0,ty);
1449 fjz0 = _mm256_add_pd(fjz0,tz);
1451 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1452 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1453 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1454 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1456 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1458 /* Inner loop uses 172 flops */
1461 /* End of innermost loop */
1463 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1464 f+i_coord_offset,fshift+i_shift_offset);
1466 /* Increment number of inner iterations */
1467 inneriter += j_index_end - j_index_start;
1469 /* Outer loop uses 24 flops */
1472 /* Increment number of outer iterations */
1475 /* Update outer/inner flops */
1477 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*172);