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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_VF_avx_256_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_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 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
91 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
98 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
101 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
102 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
104 __m128i ifour = _mm_set1_epi32(4);
105 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
107 __m256d dummy_mask,cutoff_mask;
108 __m128 tmpmask0,tmpmask1;
109 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
110 __m256d one = _mm256_set1_pd(1.0);
111 __m256d two = _mm256_set1_pd(2.0);
117 jindex = nlist->jindex;
119 shiftidx = nlist->shift;
121 shiftvec = fr->shift_vec[0];
122 fshift = fr->fshift[0];
123 facel = _mm256_set1_pd(fr->epsfac);
124 charge = mdatoms->chargeA;
125 nvdwtype = fr->ntype;
127 vdwtype = mdatoms->typeA;
129 vftab = kernel_data->table_elec->data;
130 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
132 /* Setup water-specific parameters */
133 inr = nlist->iinr[0];
134 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
135 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
136 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
137 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
139 /* Avoid stupid compiler warnings */
140 jnrA = jnrB = jnrC = jnrD = 0;
149 for(iidx=0;iidx<4*DIM;iidx++)
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm256_setzero_pd();
173 fiy0 = _mm256_setzero_pd();
174 fiz0 = _mm256_setzero_pd();
175 fix1 = _mm256_setzero_pd();
176 fiy1 = _mm256_setzero_pd();
177 fiz1 = _mm256_setzero_pd();
178 fix2 = _mm256_setzero_pd();
179 fiy2 = _mm256_setzero_pd();
180 fiz2 = _mm256_setzero_pd();
182 /* Reset potential sums */
183 velecsum = _mm256_setzero_pd();
184 vvdwsum = _mm256_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
190 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197 j_coord_offsetC = DIM*jnrC;
198 j_coord_offsetD = DIM*jnrD;
200 /* load j atom coordinates */
201 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
202 x+j_coord_offsetC,x+j_coord_offsetD,
205 /* Calculate displacement vector */
206 dx00 = _mm256_sub_pd(ix0,jx0);
207 dy00 = _mm256_sub_pd(iy0,jy0);
208 dz00 = _mm256_sub_pd(iz0,jz0);
209 dx10 = _mm256_sub_pd(ix1,jx0);
210 dy10 = _mm256_sub_pd(iy1,jy0);
211 dz10 = _mm256_sub_pd(iz1,jz0);
212 dx20 = _mm256_sub_pd(ix2,jx0);
213 dy20 = _mm256_sub_pd(iy2,jy0);
214 dz20 = _mm256_sub_pd(iz2,jz0);
216 /* Calculate squared distance and things based on it */
217 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
218 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
219 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
221 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
222 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
223 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
225 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
227 /* Load parameters for j particles */
228 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
229 charge+jnrC+0,charge+jnrD+0);
230 vdwjidx0A = 2*vdwtype[jnrA+0];
231 vdwjidx0B = 2*vdwtype[jnrB+0];
232 vdwjidx0C = 2*vdwtype[jnrC+0];
233 vdwjidx0D = 2*vdwtype[jnrD+0];
235 fjx0 = _mm256_setzero_pd();
236 fjy0 = _mm256_setzero_pd();
237 fjz0 = _mm256_setzero_pd();
239 /**************************
240 * CALCULATE INTERACTIONS *
241 **************************/
243 r00 = _mm256_mul_pd(rsq00,rinv00);
245 /* Compute parameters for interactions between i and j atoms */
246 qq00 = _mm256_mul_pd(iq0,jq0);
247 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
248 vdwioffsetptr0+vdwjidx0B,
249 vdwioffsetptr0+vdwjidx0C,
250 vdwioffsetptr0+vdwjidx0D,
253 /* Calculate table index by multiplying r with table scale and truncate to integer */
254 rt = _mm256_mul_pd(r00,vftabscale);
255 vfitab = _mm256_cvttpd_epi32(rt);
256 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
257 vfitab = _mm_slli_epi32(vfitab,2);
259 /* CUBIC SPLINE TABLE ELECTROSTATICS */
260 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
261 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
262 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
263 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
264 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
265 Heps = _mm256_mul_pd(vfeps,H);
266 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
267 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
268 velec = _mm256_mul_pd(qq00,VV);
269 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
270 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
272 /* LENNARD-JONES DISPERSION/REPULSION */
274 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
275 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
276 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
277 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
278 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
280 /* Update potential sum for this i atom from the interaction with this j atom. */
281 velecsum = _mm256_add_pd(velecsum,velec);
282 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
284 fscal = _mm256_add_pd(felec,fvdw);
286 /* Calculate temporary vectorial force */
287 tx = _mm256_mul_pd(fscal,dx00);
288 ty = _mm256_mul_pd(fscal,dy00);
289 tz = _mm256_mul_pd(fscal,dz00);
291 /* Update vectorial force */
292 fix0 = _mm256_add_pd(fix0,tx);
293 fiy0 = _mm256_add_pd(fiy0,ty);
294 fiz0 = _mm256_add_pd(fiz0,tz);
296 fjx0 = _mm256_add_pd(fjx0,tx);
297 fjy0 = _mm256_add_pd(fjy0,ty);
298 fjz0 = _mm256_add_pd(fjz0,tz);
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 r10 = _mm256_mul_pd(rsq10,rinv10);
306 /* Compute parameters for interactions between i and j atoms */
307 qq10 = _mm256_mul_pd(iq1,jq0);
309 /* Calculate table index by multiplying r with table scale and truncate to integer */
310 rt = _mm256_mul_pd(r10,vftabscale);
311 vfitab = _mm256_cvttpd_epi32(rt);
312 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
313 vfitab = _mm_slli_epi32(vfitab,2);
315 /* CUBIC SPLINE TABLE ELECTROSTATICS */
316 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
317 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
318 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
319 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
320 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
321 Heps = _mm256_mul_pd(vfeps,H);
322 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
323 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
324 velec = _mm256_mul_pd(qq10,VV);
325 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
326 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
328 /* Update potential sum for this i atom from the interaction with this j atom. */
329 velecsum = _mm256_add_pd(velecsum,velec);
333 /* Calculate temporary vectorial force */
334 tx = _mm256_mul_pd(fscal,dx10);
335 ty = _mm256_mul_pd(fscal,dy10);
336 tz = _mm256_mul_pd(fscal,dz10);
338 /* Update vectorial force */
339 fix1 = _mm256_add_pd(fix1,tx);
340 fiy1 = _mm256_add_pd(fiy1,ty);
341 fiz1 = _mm256_add_pd(fiz1,tz);
343 fjx0 = _mm256_add_pd(fjx0,tx);
344 fjy0 = _mm256_add_pd(fjy0,ty);
345 fjz0 = _mm256_add_pd(fjz0,tz);
347 /**************************
348 * CALCULATE INTERACTIONS *
349 **************************/
351 r20 = _mm256_mul_pd(rsq20,rinv20);
353 /* Compute parameters for interactions between i and j atoms */
354 qq20 = _mm256_mul_pd(iq2,jq0);
356 /* Calculate table index by multiplying r with table scale and truncate to integer */
357 rt = _mm256_mul_pd(r20,vftabscale);
358 vfitab = _mm256_cvttpd_epi32(rt);
359 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
360 vfitab = _mm_slli_epi32(vfitab,2);
362 /* CUBIC SPLINE TABLE ELECTROSTATICS */
363 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
364 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
365 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
366 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
367 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
368 Heps = _mm256_mul_pd(vfeps,H);
369 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
370 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
371 velec = _mm256_mul_pd(qq20,VV);
372 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
373 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
375 /* Update potential sum for this i atom from the interaction with this j atom. */
376 velecsum = _mm256_add_pd(velecsum,velec);
380 /* Calculate temporary vectorial force */
381 tx = _mm256_mul_pd(fscal,dx20);
382 ty = _mm256_mul_pd(fscal,dy20);
383 tz = _mm256_mul_pd(fscal,dz20);
385 /* Update vectorial force */
386 fix2 = _mm256_add_pd(fix2,tx);
387 fiy2 = _mm256_add_pd(fiy2,ty);
388 fiz2 = _mm256_add_pd(fiz2,tz);
390 fjx0 = _mm256_add_pd(fjx0,tx);
391 fjy0 = _mm256_add_pd(fjy0,ty);
392 fjz0 = _mm256_add_pd(fjz0,tz);
394 fjptrA = f+j_coord_offsetA;
395 fjptrB = f+j_coord_offsetB;
396 fjptrC = f+j_coord_offsetC;
397 fjptrD = f+j_coord_offsetD;
399 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
401 /* Inner loop uses 145 flops */
407 /* Get j neighbor index, and coordinate index */
408 jnrlistA = jjnr[jidx];
409 jnrlistB = jjnr[jidx+1];
410 jnrlistC = jjnr[jidx+2];
411 jnrlistD = jjnr[jidx+3];
412 /* Sign of each element will be negative for non-real atoms.
413 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
414 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
416 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
418 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
419 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
420 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
422 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
423 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
424 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
425 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
426 j_coord_offsetA = DIM*jnrA;
427 j_coord_offsetB = DIM*jnrB;
428 j_coord_offsetC = DIM*jnrC;
429 j_coord_offsetD = DIM*jnrD;
431 /* load j atom coordinates */
432 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
433 x+j_coord_offsetC,x+j_coord_offsetD,
436 /* Calculate displacement vector */
437 dx00 = _mm256_sub_pd(ix0,jx0);
438 dy00 = _mm256_sub_pd(iy0,jy0);
439 dz00 = _mm256_sub_pd(iz0,jz0);
440 dx10 = _mm256_sub_pd(ix1,jx0);
441 dy10 = _mm256_sub_pd(iy1,jy0);
442 dz10 = _mm256_sub_pd(iz1,jz0);
443 dx20 = _mm256_sub_pd(ix2,jx0);
444 dy20 = _mm256_sub_pd(iy2,jy0);
445 dz20 = _mm256_sub_pd(iz2,jz0);
447 /* Calculate squared distance and things based on it */
448 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
449 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
450 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
452 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
453 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
454 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
456 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
458 /* Load parameters for j particles */
459 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
460 charge+jnrC+0,charge+jnrD+0);
461 vdwjidx0A = 2*vdwtype[jnrA+0];
462 vdwjidx0B = 2*vdwtype[jnrB+0];
463 vdwjidx0C = 2*vdwtype[jnrC+0];
464 vdwjidx0D = 2*vdwtype[jnrD+0];
466 fjx0 = _mm256_setzero_pd();
467 fjy0 = _mm256_setzero_pd();
468 fjz0 = _mm256_setzero_pd();
470 /**************************
471 * CALCULATE INTERACTIONS *
472 **************************/
474 r00 = _mm256_mul_pd(rsq00,rinv00);
475 r00 = _mm256_andnot_pd(dummy_mask,r00);
477 /* Compute parameters for interactions between i and j atoms */
478 qq00 = _mm256_mul_pd(iq0,jq0);
479 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
480 vdwioffsetptr0+vdwjidx0B,
481 vdwioffsetptr0+vdwjidx0C,
482 vdwioffsetptr0+vdwjidx0D,
485 /* Calculate table index by multiplying r with table scale and truncate to integer */
486 rt = _mm256_mul_pd(r00,vftabscale);
487 vfitab = _mm256_cvttpd_epi32(rt);
488 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
489 vfitab = _mm_slli_epi32(vfitab,2);
491 /* CUBIC SPLINE TABLE ELECTROSTATICS */
492 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
493 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
494 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
495 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
496 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
497 Heps = _mm256_mul_pd(vfeps,H);
498 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
499 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
500 velec = _mm256_mul_pd(qq00,VV);
501 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
502 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
504 /* LENNARD-JONES DISPERSION/REPULSION */
506 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
507 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
508 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
509 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
510 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velec = _mm256_andnot_pd(dummy_mask,velec);
514 velecsum = _mm256_add_pd(velecsum,velec);
515 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
516 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
518 fscal = _mm256_add_pd(felec,fvdw);
520 fscal = _mm256_andnot_pd(dummy_mask,fscal);
522 /* Calculate temporary vectorial force */
523 tx = _mm256_mul_pd(fscal,dx00);
524 ty = _mm256_mul_pd(fscal,dy00);
525 tz = _mm256_mul_pd(fscal,dz00);
527 /* Update vectorial force */
528 fix0 = _mm256_add_pd(fix0,tx);
529 fiy0 = _mm256_add_pd(fiy0,ty);
530 fiz0 = _mm256_add_pd(fiz0,tz);
532 fjx0 = _mm256_add_pd(fjx0,tx);
533 fjy0 = _mm256_add_pd(fjy0,ty);
534 fjz0 = _mm256_add_pd(fjz0,tz);
536 /**************************
537 * CALCULATE INTERACTIONS *
538 **************************/
540 r10 = _mm256_mul_pd(rsq10,rinv10);
541 r10 = _mm256_andnot_pd(dummy_mask,r10);
543 /* Compute parameters for interactions between i and j atoms */
544 qq10 = _mm256_mul_pd(iq1,jq0);
546 /* Calculate table index by multiplying r with table scale and truncate to integer */
547 rt = _mm256_mul_pd(r10,vftabscale);
548 vfitab = _mm256_cvttpd_epi32(rt);
549 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
550 vfitab = _mm_slli_epi32(vfitab,2);
552 /* CUBIC SPLINE TABLE ELECTROSTATICS */
553 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
554 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
555 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
556 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
557 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
558 Heps = _mm256_mul_pd(vfeps,H);
559 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
560 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
561 velec = _mm256_mul_pd(qq10,VV);
562 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
563 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
565 /* Update potential sum for this i atom from the interaction with this j atom. */
566 velec = _mm256_andnot_pd(dummy_mask,velec);
567 velecsum = _mm256_add_pd(velecsum,velec);
571 fscal = _mm256_andnot_pd(dummy_mask,fscal);
573 /* Calculate temporary vectorial force */
574 tx = _mm256_mul_pd(fscal,dx10);
575 ty = _mm256_mul_pd(fscal,dy10);
576 tz = _mm256_mul_pd(fscal,dz10);
578 /* Update vectorial force */
579 fix1 = _mm256_add_pd(fix1,tx);
580 fiy1 = _mm256_add_pd(fiy1,ty);
581 fiz1 = _mm256_add_pd(fiz1,tz);
583 fjx0 = _mm256_add_pd(fjx0,tx);
584 fjy0 = _mm256_add_pd(fjy0,ty);
585 fjz0 = _mm256_add_pd(fjz0,tz);
587 /**************************
588 * CALCULATE INTERACTIONS *
589 **************************/
591 r20 = _mm256_mul_pd(rsq20,rinv20);
592 r20 = _mm256_andnot_pd(dummy_mask,r20);
594 /* Compute parameters for interactions between i and j atoms */
595 qq20 = _mm256_mul_pd(iq2,jq0);
597 /* Calculate table index by multiplying r with table scale and truncate to integer */
598 rt = _mm256_mul_pd(r20,vftabscale);
599 vfitab = _mm256_cvttpd_epi32(rt);
600 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
601 vfitab = _mm_slli_epi32(vfitab,2);
603 /* CUBIC SPLINE TABLE ELECTROSTATICS */
604 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
605 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
606 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
607 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
608 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
609 Heps = _mm256_mul_pd(vfeps,H);
610 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
611 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
612 velec = _mm256_mul_pd(qq20,VV);
613 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
614 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
616 /* Update potential sum for this i atom from the interaction with this j atom. */
617 velec = _mm256_andnot_pd(dummy_mask,velec);
618 velecsum = _mm256_add_pd(velecsum,velec);
622 fscal = _mm256_andnot_pd(dummy_mask,fscal);
624 /* Calculate temporary vectorial force */
625 tx = _mm256_mul_pd(fscal,dx20);
626 ty = _mm256_mul_pd(fscal,dy20);
627 tz = _mm256_mul_pd(fscal,dz20);
629 /* Update vectorial force */
630 fix2 = _mm256_add_pd(fix2,tx);
631 fiy2 = _mm256_add_pd(fiy2,ty);
632 fiz2 = _mm256_add_pd(fiz2,tz);
634 fjx0 = _mm256_add_pd(fjx0,tx);
635 fjy0 = _mm256_add_pd(fjy0,ty);
636 fjz0 = _mm256_add_pd(fjz0,tz);
638 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
639 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
640 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
641 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
643 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
645 /* Inner loop uses 148 flops */
648 /* End of innermost loop */
650 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
651 f+i_coord_offset,fshift+i_shift_offset);
654 /* Update potential energies */
655 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
656 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
658 /* Increment number of inner iterations */
659 inneriter += j_index_end - j_index_start;
661 /* Outer loop uses 20 flops */
664 /* Increment number of outer iterations */
667 /* Update outer/inner flops */
669 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*148);
672 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_avx_256_double
673 * Electrostatics interaction: CubicSplineTable
674 * VdW interaction: LennardJones
675 * Geometry: Water3-Particle
676 * Calculate force/pot: Force
679 nb_kernel_ElecCSTab_VdwLJ_GeomW3P1_F_avx_256_double
680 (t_nblist * gmx_restrict nlist,
681 rvec * gmx_restrict xx,
682 rvec * gmx_restrict ff,
683 t_forcerec * gmx_restrict fr,
684 t_mdatoms * gmx_restrict mdatoms,
685 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
686 t_nrnb * gmx_restrict nrnb)
688 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
689 * just 0 for non-waters.
690 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
691 * jnr indices corresponding to data put in the four positions in the SIMD register.
693 int i_shift_offset,i_coord_offset,outeriter,inneriter;
694 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
695 int jnrA,jnrB,jnrC,jnrD;
696 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
697 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
698 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
699 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
701 real *shiftvec,*fshift,*x,*f;
702 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
704 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
705 real * vdwioffsetptr0;
706 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
707 real * vdwioffsetptr1;
708 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
709 real * vdwioffsetptr2;
710 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
711 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
712 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
713 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
714 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
715 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
716 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
719 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
722 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
723 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
725 __m128i ifour = _mm_set1_epi32(4);
726 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
728 __m256d dummy_mask,cutoff_mask;
729 __m128 tmpmask0,tmpmask1;
730 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
731 __m256d one = _mm256_set1_pd(1.0);
732 __m256d two = _mm256_set1_pd(2.0);
738 jindex = nlist->jindex;
740 shiftidx = nlist->shift;
742 shiftvec = fr->shift_vec[0];
743 fshift = fr->fshift[0];
744 facel = _mm256_set1_pd(fr->epsfac);
745 charge = mdatoms->chargeA;
746 nvdwtype = fr->ntype;
748 vdwtype = mdatoms->typeA;
750 vftab = kernel_data->table_elec->data;
751 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
753 /* Setup water-specific parameters */
754 inr = nlist->iinr[0];
755 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
756 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
757 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
758 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
760 /* Avoid stupid compiler warnings */
761 jnrA = jnrB = jnrC = jnrD = 0;
770 for(iidx=0;iidx<4*DIM;iidx++)
775 /* Start outer loop over neighborlists */
776 for(iidx=0; iidx<nri; iidx++)
778 /* Load shift vector for this list */
779 i_shift_offset = DIM*shiftidx[iidx];
781 /* Load limits for loop over neighbors */
782 j_index_start = jindex[iidx];
783 j_index_end = jindex[iidx+1];
785 /* Get outer coordinate index */
787 i_coord_offset = DIM*inr;
789 /* Load i particle coords and add shift vector */
790 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
791 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
793 fix0 = _mm256_setzero_pd();
794 fiy0 = _mm256_setzero_pd();
795 fiz0 = _mm256_setzero_pd();
796 fix1 = _mm256_setzero_pd();
797 fiy1 = _mm256_setzero_pd();
798 fiz1 = _mm256_setzero_pd();
799 fix2 = _mm256_setzero_pd();
800 fiy2 = _mm256_setzero_pd();
801 fiz2 = _mm256_setzero_pd();
803 /* Start inner kernel loop */
804 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
807 /* Get j neighbor index, and coordinate index */
812 j_coord_offsetA = DIM*jnrA;
813 j_coord_offsetB = DIM*jnrB;
814 j_coord_offsetC = DIM*jnrC;
815 j_coord_offsetD = DIM*jnrD;
817 /* load j atom coordinates */
818 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
819 x+j_coord_offsetC,x+j_coord_offsetD,
822 /* Calculate displacement vector */
823 dx00 = _mm256_sub_pd(ix0,jx0);
824 dy00 = _mm256_sub_pd(iy0,jy0);
825 dz00 = _mm256_sub_pd(iz0,jz0);
826 dx10 = _mm256_sub_pd(ix1,jx0);
827 dy10 = _mm256_sub_pd(iy1,jy0);
828 dz10 = _mm256_sub_pd(iz1,jz0);
829 dx20 = _mm256_sub_pd(ix2,jx0);
830 dy20 = _mm256_sub_pd(iy2,jy0);
831 dz20 = _mm256_sub_pd(iz2,jz0);
833 /* Calculate squared distance and things based on it */
834 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
835 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
836 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
838 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
839 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
840 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
842 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
844 /* Load parameters for j particles */
845 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
846 charge+jnrC+0,charge+jnrD+0);
847 vdwjidx0A = 2*vdwtype[jnrA+0];
848 vdwjidx0B = 2*vdwtype[jnrB+0];
849 vdwjidx0C = 2*vdwtype[jnrC+0];
850 vdwjidx0D = 2*vdwtype[jnrD+0];
852 fjx0 = _mm256_setzero_pd();
853 fjy0 = _mm256_setzero_pd();
854 fjz0 = _mm256_setzero_pd();
856 /**************************
857 * CALCULATE INTERACTIONS *
858 **************************/
860 r00 = _mm256_mul_pd(rsq00,rinv00);
862 /* Compute parameters for interactions between i and j atoms */
863 qq00 = _mm256_mul_pd(iq0,jq0);
864 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
865 vdwioffsetptr0+vdwjidx0B,
866 vdwioffsetptr0+vdwjidx0C,
867 vdwioffsetptr0+vdwjidx0D,
870 /* Calculate table index by multiplying r with table scale and truncate to integer */
871 rt = _mm256_mul_pd(r00,vftabscale);
872 vfitab = _mm256_cvttpd_epi32(rt);
873 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
874 vfitab = _mm_slli_epi32(vfitab,2);
876 /* CUBIC SPLINE TABLE ELECTROSTATICS */
877 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
878 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
879 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
880 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
881 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
882 Heps = _mm256_mul_pd(vfeps,H);
883 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
884 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
885 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
887 /* LENNARD-JONES DISPERSION/REPULSION */
889 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
890 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
892 fscal = _mm256_add_pd(felec,fvdw);
894 /* Calculate temporary vectorial force */
895 tx = _mm256_mul_pd(fscal,dx00);
896 ty = _mm256_mul_pd(fscal,dy00);
897 tz = _mm256_mul_pd(fscal,dz00);
899 /* Update vectorial force */
900 fix0 = _mm256_add_pd(fix0,tx);
901 fiy0 = _mm256_add_pd(fiy0,ty);
902 fiz0 = _mm256_add_pd(fiz0,tz);
904 fjx0 = _mm256_add_pd(fjx0,tx);
905 fjy0 = _mm256_add_pd(fjy0,ty);
906 fjz0 = _mm256_add_pd(fjz0,tz);
908 /**************************
909 * CALCULATE INTERACTIONS *
910 **************************/
912 r10 = _mm256_mul_pd(rsq10,rinv10);
914 /* Compute parameters for interactions between i and j atoms */
915 qq10 = _mm256_mul_pd(iq1,jq0);
917 /* Calculate table index by multiplying r with table scale and truncate to integer */
918 rt = _mm256_mul_pd(r10,vftabscale);
919 vfitab = _mm256_cvttpd_epi32(rt);
920 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
921 vfitab = _mm_slli_epi32(vfitab,2);
923 /* CUBIC SPLINE TABLE ELECTROSTATICS */
924 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
925 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
926 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
927 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
928 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
929 Heps = _mm256_mul_pd(vfeps,H);
930 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
931 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
932 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
936 /* Calculate temporary vectorial force */
937 tx = _mm256_mul_pd(fscal,dx10);
938 ty = _mm256_mul_pd(fscal,dy10);
939 tz = _mm256_mul_pd(fscal,dz10);
941 /* Update vectorial force */
942 fix1 = _mm256_add_pd(fix1,tx);
943 fiy1 = _mm256_add_pd(fiy1,ty);
944 fiz1 = _mm256_add_pd(fiz1,tz);
946 fjx0 = _mm256_add_pd(fjx0,tx);
947 fjy0 = _mm256_add_pd(fjy0,ty);
948 fjz0 = _mm256_add_pd(fjz0,tz);
950 /**************************
951 * CALCULATE INTERACTIONS *
952 **************************/
954 r20 = _mm256_mul_pd(rsq20,rinv20);
956 /* Compute parameters for interactions between i and j atoms */
957 qq20 = _mm256_mul_pd(iq2,jq0);
959 /* Calculate table index by multiplying r with table scale and truncate to integer */
960 rt = _mm256_mul_pd(r20,vftabscale);
961 vfitab = _mm256_cvttpd_epi32(rt);
962 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
963 vfitab = _mm_slli_epi32(vfitab,2);
965 /* CUBIC SPLINE TABLE ELECTROSTATICS */
966 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
967 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
968 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
969 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
970 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
971 Heps = _mm256_mul_pd(vfeps,H);
972 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
973 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
974 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
978 /* Calculate temporary vectorial force */
979 tx = _mm256_mul_pd(fscal,dx20);
980 ty = _mm256_mul_pd(fscal,dy20);
981 tz = _mm256_mul_pd(fscal,dz20);
983 /* Update vectorial force */
984 fix2 = _mm256_add_pd(fix2,tx);
985 fiy2 = _mm256_add_pd(fiy2,ty);
986 fiz2 = _mm256_add_pd(fiz2,tz);
988 fjx0 = _mm256_add_pd(fjx0,tx);
989 fjy0 = _mm256_add_pd(fjy0,ty);
990 fjz0 = _mm256_add_pd(fjz0,tz);
992 fjptrA = f+j_coord_offsetA;
993 fjptrB = f+j_coord_offsetB;
994 fjptrC = f+j_coord_offsetC;
995 fjptrD = f+j_coord_offsetD;
997 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
999 /* Inner loop uses 128 flops */
1002 if(jidx<j_index_end)
1005 /* Get j neighbor index, and coordinate index */
1006 jnrlistA = jjnr[jidx];
1007 jnrlistB = jjnr[jidx+1];
1008 jnrlistC = jjnr[jidx+2];
1009 jnrlistD = jjnr[jidx+3];
1010 /* Sign of each element will be negative for non-real atoms.
1011 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1012 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1014 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1016 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1017 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1018 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1020 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1021 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1022 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1023 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1024 j_coord_offsetA = DIM*jnrA;
1025 j_coord_offsetB = DIM*jnrB;
1026 j_coord_offsetC = DIM*jnrC;
1027 j_coord_offsetD = DIM*jnrD;
1029 /* load j atom coordinates */
1030 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1031 x+j_coord_offsetC,x+j_coord_offsetD,
1034 /* Calculate displacement vector */
1035 dx00 = _mm256_sub_pd(ix0,jx0);
1036 dy00 = _mm256_sub_pd(iy0,jy0);
1037 dz00 = _mm256_sub_pd(iz0,jz0);
1038 dx10 = _mm256_sub_pd(ix1,jx0);
1039 dy10 = _mm256_sub_pd(iy1,jy0);
1040 dz10 = _mm256_sub_pd(iz1,jz0);
1041 dx20 = _mm256_sub_pd(ix2,jx0);
1042 dy20 = _mm256_sub_pd(iy2,jy0);
1043 dz20 = _mm256_sub_pd(iz2,jz0);
1045 /* Calculate squared distance and things based on it */
1046 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1047 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1048 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1050 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1051 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1052 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1054 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1056 /* Load parameters for j particles */
1057 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1058 charge+jnrC+0,charge+jnrD+0);
1059 vdwjidx0A = 2*vdwtype[jnrA+0];
1060 vdwjidx0B = 2*vdwtype[jnrB+0];
1061 vdwjidx0C = 2*vdwtype[jnrC+0];
1062 vdwjidx0D = 2*vdwtype[jnrD+0];
1064 fjx0 = _mm256_setzero_pd();
1065 fjy0 = _mm256_setzero_pd();
1066 fjz0 = _mm256_setzero_pd();
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1072 r00 = _mm256_mul_pd(rsq00,rinv00);
1073 r00 = _mm256_andnot_pd(dummy_mask,r00);
1075 /* Compute parameters for interactions between i and j atoms */
1076 qq00 = _mm256_mul_pd(iq0,jq0);
1077 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1078 vdwioffsetptr0+vdwjidx0B,
1079 vdwioffsetptr0+vdwjidx0C,
1080 vdwioffsetptr0+vdwjidx0D,
1083 /* Calculate table index by multiplying r with table scale and truncate to integer */
1084 rt = _mm256_mul_pd(r00,vftabscale);
1085 vfitab = _mm256_cvttpd_epi32(rt);
1086 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1087 vfitab = _mm_slli_epi32(vfitab,2);
1089 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1090 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1091 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1092 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1093 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1094 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1095 Heps = _mm256_mul_pd(vfeps,H);
1096 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1097 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1098 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1100 /* LENNARD-JONES DISPERSION/REPULSION */
1102 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1103 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1105 fscal = _mm256_add_pd(felec,fvdw);
1107 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1109 /* Calculate temporary vectorial force */
1110 tx = _mm256_mul_pd(fscal,dx00);
1111 ty = _mm256_mul_pd(fscal,dy00);
1112 tz = _mm256_mul_pd(fscal,dz00);
1114 /* Update vectorial force */
1115 fix0 = _mm256_add_pd(fix0,tx);
1116 fiy0 = _mm256_add_pd(fiy0,ty);
1117 fiz0 = _mm256_add_pd(fiz0,tz);
1119 fjx0 = _mm256_add_pd(fjx0,tx);
1120 fjy0 = _mm256_add_pd(fjy0,ty);
1121 fjz0 = _mm256_add_pd(fjz0,tz);
1123 /**************************
1124 * CALCULATE INTERACTIONS *
1125 **************************/
1127 r10 = _mm256_mul_pd(rsq10,rinv10);
1128 r10 = _mm256_andnot_pd(dummy_mask,r10);
1130 /* Compute parameters for interactions between i and j atoms */
1131 qq10 = _mm256_mul_pd(iq1,jq0);
1133 /* Calculate table index by multiplying r with table scale and truncate to integer */
1134 rt = _mm256_mul_pd(r10,vftabscale);
1135 vfitab = _mm256_cvttpd_epi32(rt);
1136 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1137 vfitab = _mm_slli_epi32(vfitab,2);
1139 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1140 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1141 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1142 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1143 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1144 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1145 Heps = _mm256_mul_pd(vfeps,H);
1146 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1147 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1148 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1152 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1154 /* Calculate temporary vectorial force */
1155 tx = _mm256_mul_pd(fscal,dx10);
1156 ty = _mm256_mul_pd(fscal,dy10);
1157 tz = _mm256_mul_pd(fscal,dz10);
1159 /* Update vectorial force */
1160 fix1 = _mm256_add_pd(fix1,tx);
1161 fiy1 = _mm256_add_pd(fiy1,ty);
1162 fiz1 = _mm256_add_pd(fiz1,tz);
1164 fjx0 = _mm256_add_pd(fjx0,tx);
1165 fjy0 = _mm256_add_pd(fjy0,ty);
1166 fjz0 = _mm256_add_pd(fjz0,tz);
1168 /**************************
1169 * CALCULATE INTERACTIONS *
1170 **************************/
1172 r20 = _mm256_mul_pd(rsq20,rinv20);
1173 r20 = _mm256_andnot_pd(dummy_mask,r20);
1175 /* Compute parameters for interactions between i and j atoms */
1176 qq20 = _mm256_mul_pd(iq2,jq0);
1178 /* Calculate table index by multiplying r with table scale and truncate to integer */
1179 rt = _mm256_mul_pd(r20,vftabscale);
1180 vfitab = _mm256_cvttpd_epi32(rt);
1181 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1182 vfitab = _mm_slli_epi32(vfitab,2);
1184 /* CUBIC SPLINE TABLE ELECTROSTATICS */
1185 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1186 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1187 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1188 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1189 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1190 Heps = _mm256_mul_pd(vfeps,H);
1191 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1192 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1193 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1197 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1199 /* Calculate temporary vectorial force */
1200 tx = _mm256_mul_pd(fscal,dx20);
1201 ty = _mm256_mul_pd(fscal,dy20);
1202 tz = _mm256_mul_pd(fscal,dz20);
1204 /* Update vectorial force */
1205 fix2 = _mm256_add_pd(fix2,tx);
1206 fiy2 = _mm256_add_pd(fiy2,ty);
1207 fiz2 = _mm256_add_pd(fiz2,tz);
1209 fjx0 = _mm256_add_pd(fjx0,tx);
1210 fjy0 = _mm256_add_pd(fjy0,ty);
1211 fjz0 = _mm256_add_pd(fjz0,tz);
1213 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1214 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1215 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1216 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1218 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1220 /* Inner loop uses 131 flops */
1223 /* End of innermost loop */
1225 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1226 f+i_coord_offset,fshift+i_shift_offset);
1228 /* Increment number of inner iterations */
1229 inneriter += j_index_end - j_index_start;
1231 /* Outer loop uses 18 flops */
1234 /* Increment number of outer iterations */
1237 /* Update outer/inner flops */
1239 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*131);