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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_ElecEw_VdwLJ_GeomW3P1_VF_avx_256_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_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 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
105 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
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 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
130 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
131 beta2 = _mm256_mul_pd(beta,beta);
132 beta3 = _mm256_mul_pd(beta,beta2);
134 ewtab = fr->ic->tabq_coul_FDV0;
135 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
136 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
138 /* Setup water-specific parameters */
139 inr = nlist->iinr[0];
140 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
141 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
142 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
143 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
145 /* Avoid stupid compiler warnings */
146 jnrA = jnrB = jnrC = jnrD = 0;
155 for(iidx=0;iidx<4*DIM;iidx++)
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
178 fix0 = _mm256_setzero_pd();
179 fiy0 = _mm256_setzero_pd();
180 fiz0 = _mm256_setzero_pd();
181 fix1 = _mm256_setzero_pd();
182 fiy1 = _mm256_setzero_pd();
183 fiz1 = _mm256_setzero_pd();
184 fix2 = _mm256_setzero_pd();
185 fiy2 = _mm256_setzero_pd();
186 fiz2 = _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);
222 /* Calculate squared distance and things based on it */
223 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
224 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
225 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
227 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
228 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
229 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
231 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
232 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
233 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
235 /* Load parameters for j particles */
236 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
237 charge+jnrC+0,charge+jnrD+0);
238 vdwjidx0A = 2*vdwtype[jnrA+0];
239 vdwjidx0B = 2*vdwtype[jnrB+0];
240 vdwjidx0C = 2*vdwtype[jnrC+0];
241 vdwjidx0D = 2*vdwtype[jnrD+0];
243 fjx0 = _mm256_setzero_pd();
244 fjy0 = _mm256_setzero_pd();
245 fjz0 = _mm256_setzero_pd();
247 /**************************
248 * CALCULATE INTERACTIONS *
249 **************************/
251 r00 = _mm256_mul_pd(rsq00,rinv00);
253 /* Compute parameters for interactions between i and j atoms */
254 qq00 = _mm256_mul_pd(iq0,jq0);
255 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
256 vdwioffsetptr0+vdwjidx0B,
257 vdwioffsetptr0+vdwjidx0C,
258 vdwioffsetptr0+vdwjidx0D,
261 /* EWALD ELECTROSTATICS */
263 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
264 ewrt = _mm256_mul_pd(r00,ewtabscale);
265 ewitab = _mm256_cvttpd_epi32(ewrt);
266 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
267 ewitab = _mm_slli_epi32(ewitab,2);
268 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
269 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
270 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
271 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
272 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
273 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
274 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
275 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
276 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
278 /* LENNARD-JONES DISPERSION/REPULSION */
280 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
281 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
282 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
283 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
284 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 velecsum = _mm256_add_pd(velecsum,velec);
288 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
290 fscal = _mm256_add_pd(felec,fvdw);
292 /* Calculate temporary vectorial force */
293 tx = _mm256_mul_pd(fscal,dx00);
294 ty = _mm256_mul_pd(fscal,dy00);
295 tz = _mm256_mul_pd(fscal,dz00);
297 /* Update vectorial force */
298 fix0 = _mm256_add_pd(fix0,tx);
299 fiy0 = _mm256_add_pd(fiy0,ty);
300 fiz0 = _mm256_add_pd(fiz0,tz);
302 fjx0 = _mm256_add_pd(fjx0,tx);
303 fjy0 = _mm256_add_pd(fjy0,ty);
304 fjz0 = _mm256_add_pd(fjz0,tz);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 r10 = _mm256_mul_pd(rsq10,rinv10);
312 /* Compute parameters for interactions between i and j atoms */
313 qq10 = _mm256_mul_pd(iq1,jq0);
315 /* EWALD ELECTROSTATICS */
317 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
318 ewrt = _mm256_mul_pd(r10,ewtabscale);
319 ewitab = _mm256_cvttpd_epi32(ewrt);
320 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
321 ewitab = _mm_slli_epi32(ewitab,2);
322 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
323 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
324 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
325 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
326 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
327 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
328 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
329 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
330 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velecsum = _mm256_add_pd(velecsum,velec);
337 /* Calculate temporary vectorial force */
338 tx = _mm256_mul_pd(fscal,dx10);
339 ty = _mm256_mul_pd(fscal,dy10);
340 tz = _mm256_mul_pd(fscal,dz10);
342 /* Update vectorial force */
343 fix1 = _mm256_add_pd(fix1,tx);
344 fiy1 = _mm256_add_pd(fiy1,ty);
345 fiz1 = _mm256_add_pd(fiz1,tz);
347 fjx0 = _mm256_add_pd(fjx0,tx);
348 fjy0 = _mm256_add_pd(fjy0,ty);
349 fjz0 = _mm256_add_pd(fjz0,tz);
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
355 r20 = _mm256_mul_pd(rsq20,rinv20);
357 /* Compute parameters for interactions between i and j atoms */
358 qq20 = _mm256_mul_pd(iq2,jq0);
360 /* EWALD ELECTROSTATICS */
362 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
363 ewrt = _mm256_mul_pd(r20,ewtabscale);
364 ewitab = _mm256_cvttpd_epi32(ewrt);
365 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
366 ewitab = _mm_slli_epi32(ewitab,2);
367 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
368 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
369 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
370 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
371 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
372 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
373 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
374 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
375 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velecsum = _mm256_add_pd(velecsum,velec);
382 /* Calculate temporary vectorial force */
383 tx = _mm256_mul_pd(fscal,dx20);
384 ty = _mm256_mul_pd(fscal,dy20);
385 tz = _mm256_mul_pd(fscal,dz20);
387 /* Update vectorial force */
388 fix2 = _mm256_add_pd(fix2,tx);
389 fiy2 = _mm256_add_pd(fiy2,ty);
390 fiz2 = _mm256_add_pd(fiz2,tz);
392 fjx0 = _mm256_add_pd(fjx0,tx);
393 fjy0 = _mm256_add_pd(fjy0,ty);
394 fjz0 = _mm256_add_pd(fjz0,tz);
396 fjptrA = f+j_coord_offsetA;
397 fjptrB = f+j_coord_offsetB;
398 fjptrC = f+j_coord_offsetC;
399 fjptrD = f+j_coord_offsetD;
401 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
403 /* Inner loop uses 138 flops */
409 /* Get j neighbor index, and coordinate index */
410 jnrlistA = jjnr[jidx];
411 jnrlistB = jjnr[jidx+1];
412 jnrlistC = jjnr[jidx+2];
413 jnrlistD = jjnr[jidx+3];
414 /* Sign of each element will be negative for non-real atoms.
415 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
416 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
418 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
420 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
421 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
422 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
424 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
425 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
426 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
427 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
428 j_coord_offsetA = DIM*jnrA;
429 j_coord_offsetB = DIM*jnrB;
430 j_coord_offsetC = DIM*jnrC;
431 j_coord_offsetD = DIM*jnrD;
433 /* load j atom coordinates */
434 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
435 x+j_coord_offsetC,x+j_coord_offsetD,
438 /* Calculate displacement vector */
439 dx00 = _mm256_sub_pd(ix0,jx0);
440 dy00 = _mm256_sub_pd(iy0,jy0);
441 dz00 = _mm256_sub_pd(iz0,jz0);
442 dx10 = _mm256_sub_pd(ix1,jx0);
443 dy10 = _mm256_sub_pd(iy1,jy0);
444 dz10 = _mm256_sub_pd(iz1,jz0);
445 dx20 = _mm256_sub_pd(ix2,jx0);
446 dy20 = _mm256_sub_pd(iy2,jy0);
447 dz20 = _mm256_sub_pd(iz2,jz0);
449 /* Calculate squared distance and things based on it */
450 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
451 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
452 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
454 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
455 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
456 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
458 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
459 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
460 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
462 /* Load parameters for j particles */
463 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
464 charge+jnrC+0,charge+jnrD+0);
465 vdwjidx0A = 2*vdwtype[jnrA+0];
466 vdwjidx0B = 2*vdwtype[jnrB+0];
467 vdwjidx0C = 2*vdwtype[jnrC+0];
468 vdwjidx0D = 2*vdwtype[jnrD+0];
470 fjx0 = _mm256_setzero_pd();
471 fjy0 = _mm256_setzero_pd();
472 fjz0 = _mm256_setzero_pd();
474 /**************************
475 * CALCULATE INTERACTIONS *
476 **************************/
478 r00 = _mm256_mul_pd(rsq00,rinv00);
479 r00 = _mm256_andnot_pd(dummy_mask,r00);
481 /* Compute parameters for interactions between i and j atoms */
482 qq00 = _mm256_mul_pd(iq0,jq0);
483 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
484 vdwioffsetptr0+vdwjidx0B,
485 vdwioffsetptr0+vdwjidx0C,
486 vdwioffsetptr0+vdwjidx0D,
489 /* EWALD ELECTROSTATICS */
491 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
492 ewrt = _mm256_mul_pd(r00,ewtabscale);
493 ewitab = _mm256_cvttpd_epi32(ewrt);
494 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
495 ewitab = _mm_slli_epi32(ewitab,2);
496 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
497 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
498 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
499 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
500 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
501 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
502 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
503 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
504 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
506 /* LENNARD-JONES DISPERSION/REPULSION */
508 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
509 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
510 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
511 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
512 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
514 /* Update potential sum for this i atom from the interaction with this j atom. */
515 velec = _mm256_andnot_pd(dummy_mask,velec);
516 velecsum = _mm256_add_pd(velecsum,velec);
517 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
518 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
520 fscal = _mm256_add_pd(felec,fvdw);
522 fscal = _mm256_andnot_pd(dummy_mask,fscal);
524 /* Calculate temporary vectorial force */
525 tx = _mm256_mul_pd(fscal,dx00);
526 ty = _mm256_mul_pd(fscal,dy00);
527 tz = _mm256_mul_pd(fscal,dz00);
529 /* Update vectorial force */
530 fix0 = _mm256_add_pd(fix0,tx);
531 fiy0 = _mm256_add_pd(fiy0,ty);
532 fiz0 = _mm256_add_pd(fiz0,tz);
534 fjx0 = _mm256_add_pd(fjx0,tx);
535 fjy0 = _mm256_add_pd(fjy0,ty);
536 fjz0 = _mm256_add_pd(fjz0,tz);
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 r10 = _mm256_mul_pd(rsq10,rinv10);
543 r10 = _mm256_andnot_pd(dummy_mask,r10);
545 /* Compute parameters for interactions between i and j atoms */
546 qq10 = _mm256_mul_pd(iq1,jq0);
548 /* EWALD ELECTROSTATICS */
550 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
551 ewrt = _mm256_mul_pd(r10,ewtabscale);
552 ewitab = _mm256_cvttpd_epi32(ewrt);
553 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
554 ewitab = _mm_slli_epi32(ewitab,2);
555 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
556 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
557 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
558 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
559 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
560 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
561 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
562 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
563 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
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 /* EWALD ELECTROSTATICS */
599 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
600 ewrt = _mm256_mul_pd(r20,ewtabscale);
601 ewitab = _mm256_cvttpd_epi32(ewrt);
602 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
603 ewitab = _mm_slli_epi32(ewitab,2);
604 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
605 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
606 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
607 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
608 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
609 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
610 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
611 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
612 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
614 /* Update potential sum for this i atom from the interaction with this j atom. */
615 velec = _mm256_andnot_pd(dummy_mask,velec);
616 velecsum = _mm256_add_pd(velecsum,velec);
620 fscal = _mm256_andnot_pd(dummy_mask,fscal);
622 /* Calculate temporary vectorial force */
623 tx = _mm256_mul_pd(fscal,dx20);
624 ty = _mm256_mul_pd(fscal,dy20);
625 tz = _mm256_mul_pd(fscal,dz20);
627 /* Update vectorial force */
628 fix2 = _mm256_add_pd(fix2,tx);
629 fiy2 = _mm256_add_pd(fiy2,ty);
630 fiz2 = _mm256_add_pd(fiz2,tz);
632 fjx0 = _mm256_add_pd(fjx0,tx);
633 fjy0 = _mm256_add_pd(fjy0,ty);
634 fjz0 = _mm256_add_pd(fjz0,tz);
636 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
637 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
638 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
639 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
641 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
643 /* Inner loop uses 141 flops */
646 /* End of innermost loop */
648 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
649 f+i_coord_offset,fshift+i_shift_offset);
652 /* Update potential energies */
653 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
654 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
656 /* Increment number of inner iterations */
657 inneriter += j_index_end - j_index_start;
659 /* Outer loop uses 20 flops */
662 /* Increment number of outer iterations */
665 /* Update outer/inner flops */
667 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*141);
670 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_avx_256_double
671 * Electrostatics interaction: Ewald
672 * VdW interaction: LennardJones
673 * Geometry: Water3-Particle
674 * Calculate force/pot: Force
677 nb_kernel_ElecEw_VdwLJ_GeomW3P1_F_avx_256_double
678 (t_nblist * gmx_restrict nlist,
679 rvec * gmx_restrict xx,
680 rvec * gmx_restrict ff,
681 t_forcerec * gmx_restrict fr,
682 t_mdatoms * gmx_restrict mdatoms,
683 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
684 t_nrnb * gmx_restrict nrnb)
686 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
687 * just 0 for non-waters.
688 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
689 * jnr indices corresponding to data put in the four positions in the SIMD register.
691 int i_shift_offset,i_coord_offset,outeriter,inneriter;
692 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
693 int jnrA,jnrB,jnrC,jnrD;
694 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
695 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
696 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
697 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
699 real *shiftvec,*fshift,*x,*f;
700 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
702 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
703 real * vdwioffsetptr0;
704 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
705 real * vdwioffsetptr1;
706 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
707 real * vdwioffsetptr2;
708 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
709 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
710 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
711 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
712 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
713 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
714 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
717 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
720 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
721 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
723 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
724 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
726 __m256d dummy_mask,cutoff_mask;
727 __m128 tmpmask0,tmpmask1;
728 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
729 __m256d one = _mm256_set1_pd(1.0);
730 __m256d two = _mm256_set1_pd(2.0);
736 jindex = nlist->jindex;
738 shiftidx = nlist->shift;
740 shiftvec = fr->shift_vec[0];
741 fshift = fr->fshift[0];
742 facel = _mm256_set1_pd(fr->epsfac);
743 charge = mdatoms->chargeA;
744 nvdwtype = fr->ntype;
746 vdwtype = mdatoms->typeA;
748 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
749 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
750 beta2 = _mm256_mul_pd(beta,beta);
751 beta3 = _mm256_mul_pd(beta,beta2);
753 ewtab = fr->ic->tabq_coul_F;
754 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
755 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
757 /* Setup water-specific parameters */
758 inr = nlist->iinr[0];
759 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
760 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
761 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
762 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
764 /* Avoid stupid compiler warnings */
765 jnrA = jnrB = jnrC = jnrD = 0;
774 for(iidx=0;iidx<4*DIM;iidx++)
779 /* Start outer loop over neighborlists */
780 for(iidx=0; iidx<nri; iidx++)
782 /* Load shift vector for this list */
783 i_shift_offset = DIM*shiftidx[iidx];
785 /* Load limits for loop over neighbors */
786 j_index_start = jindex[iidx];
787 j_index_end = jindex[iidx+1];
789 /* Get outer coordinate index */
791 i_coord_offset = DIM*inr;
793 /* Load i particle coords and add shift vector */
794 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
795 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
797 fix0 = _mm256_setzero_pd();
798 fiy0 = _mm256_setzero_pd();
799 fiz0 = _mm256_setzero_pd();
800 fix1 = _mm256_setzero_pd();
801 fiy1 = _mm256_setzero_pd();
802 fiz1 = _mm256_setzero_pd();
803 fix2 = _mm256_setzero_pd();
804 fiy2 = _mm256_setzero_pd();
805 fiz2 = _mm256_setzero_pd();
807 /* Start inner kernel loop */
808 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
811 /* Get j neighbor index, and coordinate index */
816 j_coord_offsetA = DIM*jnrA;
817 j_coord_offsetB = DIM*jnrB;
818 j_coord_offsetC = DIM*jnrC;
819 j_coord_offsetD = DIM*jnrD;
821 /* load j atom coordinates */
822 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
823 x+j_coord_offsetC,x+j_coord_offsetD,
826 /* Calculate displacement vector */
827 dx00 = _mm256_sub_pd(ix0,jx0);
828 dy00 = _mm256_sub_pd(iy0,jy0);
829 dz00 = _mm256_sub_pd(iz0,jz0);
830 dx10 = _mm256_sub_pd(ix1,jx0);
831 dy10 = _mm256_sub_pd(iy1,jy0);
832 dz10 = _mm256_sub_pd(iz1,jz0);
833 dx20 = _mm256_sub_pd(ix2,jx0);
834 dy20 = _mm256_sub_pd(iy2,jy0);
835 dz20 = _mm256_sub_pd(iz2,jz0);
837 /* Calculate squared distance and things based on it */
838 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
839 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
840 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
842 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
843 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
844 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
846 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
847 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
848 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
850 /* Load parameters for j particles */
851 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
852 charge+jnrC+0,charge+jnrD+0);
853 vdwjidx0A = 2*vdwtype[jnrA+0];
854 vdwjidx0B = 2*vdwtype[jnrB+0];
855 vdwjidx0C = 2*vdwtype[jnrC+0];
856 vdwjidx0D = 2*vdwtype[jnrD+0];
858 fjx0 = _mm256_setzero_pd();
859 fjy0 = _mm256_setzero_pd();
860 fjz0 = _mm256_setzero_pd();
862 /**************************
863 * CALCULATE INTERACTIONS *
864 **************************/
866 r00 = _mm256_mul_pd(rsq00,rinv00);
868 /* Compute parameters for interactions between i and j atoms */
869 qq00 = _mm256_mul_pd(iq0,jq0);
870 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
871 vdwioffsetptr0+vdwjidx0B,
872 vdwioffsetptr0+vdwjidx0C,
873 vdwioffsetptr0+vdwjidx0D,
876 /* EWALD ELECTROSTATICS */
878 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
879 ewrt = _mm256_mul_pd(r00,ewtabscale);
880 ewitab = _mm256_cvttpd_epi32(ewrt);
881 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
882 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
883 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
885 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
886 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
888 /* LENNARD-JONES DISPERSION/REPULSION */
890 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
891 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
893 fscal = _mm256_add_pd(felec,fvdw);
895 /* Calculate temporary vectorial force */
896 tx = _mm256_mul_pd(fscal,dx00);
897 ty = _mm256_mul_pd(fscal,dy00);
898 tz = _mm256_mul_pd(fscal,dz00);
900 /* Update vectorial force */
901 fix0 = _mm256_add_pd(fix0,tx);
902 fiy0 = _mm256_add_pd(fiy0,ty);
903 fiz0 = _mm256_add_pd(fiz0,tz);
905 fjx0 = _mm256_add_pd(fjx0,tx);
906 fjy0 = _mm256_add_pd(fjy0,ty);
907 fjz0 = _mm256_add_pd(fjz0,tz);
909 /**************************
910 * CALCULATE INTERACTIONS *
911 **************************/
913 r10 = _mm256_mul_pd(rsq10,rinv10);
915 /* Compute parameters for interactions between i and j atoms */
916 qq10 = _mm256_mul_pd(iq1,jq0);
918 /* EWALD ELECTROSTATICS */
920 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
921 ewrt = _mm256_mul_pd(r10,ewtabscale);
922 ewitab = _mm256_cvttpd_epi32(ewrt);
923 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
924 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
925 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
927 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
928 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
932 /* Calculate temporary vectorial force */
933 tx = _mm256_mul_pd(fscal,dx10);
934 ty = _mm256_mul_pd(fscal,dy10);
935 tz = _mm256_mul_pd(fscal,dz10);
937 /* Update vectorial force */
938 fix1 = _mm256_add_pd(fix1,tx);
939 fiy1 = _mm256_add_pd(fiy1,ty);
940 fiz1 = _mm256_add_pd(fiz1,tz);
942 fjx0 = _mm256_add_pd(fjx0,tx);
943 fjy0 = _mm256_add_pd(fjy0,ty);
944 fjz0 = _mm256_add_pd(fjz0,tz);
946 /**************************
947 * CALCULATE INTERACTIONS *
948 **************************/
950 r20 = _mm256_mul_pd(rsq20,rinv20);
952 /* Compute parameters for interactions between i and j atoms */
953 qq20 = _mm256_mul_pd(iq2,jq0);
955 /* EWALD ELECTROSTATICS */
957 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
958 ewrt = _mm256_mul_pd(r20,ewtabscale);
959 ewitab = _mm256_cvttpd_epi32(ewrt);
960 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
961 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
962 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
964 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
965 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
969 /* Calculate temporary vectorial force */
970 tx = _mm256_mul_pd(fscal,dx20);
971 ty = _mm256_mul_pd(fscal,dy20);
972 tz = _mm256_mul_pd(fscal,dz20);
974 /* Update vectorial force */
975 fix2 = _mm256_add_pd(fix2,tx);
976 fiy2 = _mm256_add_pd(fiy2,ty);
977 fiz2 = _mm256_add_pd(fiz2,tz);
979 fjx0 = _mm256_add_pd(fjx0,tx);
980 fjy0 = _mm256_add_pd(fjy0,ty);
981 fjz0 = _mm256_add_pd(fjz0,tz);
983 fjptrA = f+j_coord_offsetA;
984 fjptrB = f+j_coord_offsetB;
985 fjptrC = f+j_coord_offsetC;
986 fjptrD = f+j_coord_offsetD;
988 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
990 /* Inner loop uses 118 flops */
996 /* Get j neighbor index, and coordinate index */
997 jnrlistA = jjnr[jidx];
998 jnrlistB = jjnr[jidx+1];
999 jnrlistC = jjnr[jidx+2];
1000 jnrlistD = jjnr[jidx+3];
1001 /* Sign of each element will be negative for non-real atoms.
1002 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1003 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1005 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1007 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1008 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1009 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1011 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1012 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1013 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1014 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1015 j_coord_offsetA = DIM*jnrA;
1016 j_coord_offsetB = DIM*jnrB;
1017 j_coord_offsetC = DIM*jnrC;
1018 j_coord_offsetD = DIM*jnrD;
1020 /* load j atom coordinates */
1021 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1022 x+j_coord_offsetC,x+j_coord_offsetD,
1025 /* Calculate displacement vector */
1026 dx00 = _mm256_sub_pd(ix0,jx0);
1027 dy00 = _mm256_sub_pd(iy0,jy0);
1028 dz00 = _mm256_sub_pd(iz0,jz0);
1029 dx10 = _mm256_sub_pd(ix1,jx0);
1030 dy10 = _mm256_sub_pd(iy1,jy0);
1031 dz10 = _mm256_sub_pd(iz1,jz0);
1032 dx20 = _mm256_sub_pd(ix2,jx0);
1033 dy20 = _mm256_sub_pd(iy2,jy0);
1034 dz20 = _mm256_sub_pd(iz2,jz0);
1036 /* Calculate squared distance and things based on it */
1037 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1038 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1039 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1041 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1042 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1043 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1045 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1046 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1047 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1049 /* Load parameters for j particles */
1050 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1051 charge+jnrC+0,charge+jnrD+0);
1052 vdwjidx0A = 2*vdwtype[jnrA+0];
1053 vdwjidx0B = 2*vdwtype[jnrB+0];
1054 vdwjidx0C = 2*vdwtype[jnrC+0];
1055 vdwjidx0D = 2*vdwtype[jnrD+0];
1057 fjx0 = _mm256_setzero_pd();
1058 fjy0 = _mm256_setzero_pd();
1059 fjz0 = _mm256_setzero_pd();
1061 /**************************
1062 * CALCULATE INTERACTIONS *
1063 **************************/
1065 r00 = _mm256_mul_pd(rsq00,rinv00);
1066 r00 = _mm256_andnot_pd(dummy_mask,r00);
1068 /* Compute parameters for interactions between i and j atoms */
1069 qq00 = _mm256_mul_pd(iq0,jq0);
1070 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1071 vdwioffsetptr0+vdwjidx0B,
1072 vdwioffsetptr0+vdwjidx0C,
1073 vdwioffsetptr0+vdwjidx0D,
1076 /* EWALD ELECTROSTATICS */
1078 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1079 ewrt = _mm256_mul_pd(r00,ewtabscale);
1080 ewitab = _mm256_cvttpd_epi32(ewrt);
1081 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1082 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1083 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1085 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1086 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1088 /* LENNARD-JONES DISPERSION/REPULSION */
1090 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1091 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1093 fscal = _mm256_add_pd(felec,fvdw);
1095 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1097 /* Calculate temporary vectorial force */
1098 tx = _mm256_mul_pd(fscal,dx00);
1099 ty = _mm256_mul_pd(fscal,dy00);
1100 tz = _mm256_mul_pd(fscal,dz00);
1102 /* Update vectorial force */
1103 fix0 = _mm256_add_pd(fix0,tx);
1104 fiy0 = _mm256_add_pd(fiy0,ty);
1105 fiz0 = _mm256_add_pd(fiz0,tz);
1107 fjx0 = _mm256_add_pd(fjx0,tx);
1108 fjy0 = _mm256_add_pd(fjy0,ty);
1109 fjz0 = _mm256_add_pd(fjz0,tz);
1111 /**************************
1112 * CALCULATE INTERACTIONS *
1113 **************************/
1115 r10 = _mm256_mul_pd(rsq10,rinv10);
1116 r10 = _mm256_andnot_pd(dummy_mask,r10);
1118 /* Compute parameters for interactions between i and j atoms */
1119 qq10 = _mm256_mul_pd(iq1,jq0);
1121 /* EWALD ELECTROSTATICS */
1123 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1124 ewrt = _mm256_mul_pd(r10,ewtabscale);
1125 ewitab = _mm256_cvttpd_epi32(ewrt);
1126 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1127 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1128 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1130 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1131 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1135 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1137 /* Calculate temporary vectorial force */
1138 tx = _mm256_mul_pd(fscal,dx10);
1139 ty = _mm256_mul_pd(fscal,dy10);
1140 tz = _mm256_mul_pd(fscal,dz10);
1142 /* Update vectorial force */
1143 fix1 = _mm256_add_pd(fix1,tx);
1144 fiy1 = _mm256_add_pd(fiy1,ty);
1145 fiz1 = _mm256_add_pd(fiz1,tz);
1147 fjx0 = _mm256_add_pd(fjx0,tx);
1148 fjy0 = _mm256_add_pd(fjy0,ty);
1149 fjz0 = _mm256_add_pd(fjz0,tz);
1151 /**************************
1152 * CALCULATE INTERACTIONS *
1153 **************************/
1155 r20 = _mm256_mul_pd(rsq20,rinv20);
1156 r20 = _mm256_andnot_pd(dummy_mask,r20);
1158 /* Compute parameters for interactions between i and j atoms */
1159 qq20 = _mm256_mul_pd(iq2,jq0);
1161 /* EWALD ELECTROSTATICS */
1163 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1164 ewrt = _mm256_mul_pd(r20,ewtabscale);
1165 ewitab = _mm256_cvttpd_epi32(ewrt);
1166 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1167 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1168 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1170 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1171 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1175 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1177 /* Calculate temporary vectorial force */
1178 tx = _mm256_mul_pd(fscal,dx20);
1179 ty = _mm256_mul_pd(fscal,dy20);
1180 tz = _mm256_mul_pd(fscal,dz20);
1182 /* Update vectorial force */
1183 fix2 = _mm256_add_pd(fix2,tx);
1184 fiy2 = _mm256_add_pd(fiy2,ty);
1185 fiz2 = _mm256_add_pd(fiz2,tz);
1187 fjx0 = _mm256_add_pd(fjx0,tx);
1188 fjy0 = _mm256_add_pd(fjy0,ty);
1189 fjz0 = _mm256_add_pd(fjz0,tz);
1191 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1192 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1193 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1194 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1196 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1198 /* Inner loop uses 121 flops */
1201 /* End of innermost loop */
1203 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1204 f+i_coord_offset,fshift+i_shift_offset);
1206 /* Increment number of inner iterations */
1207 inneriter += j_index_end - j_index_start;
1209 /* Outer loop uses 18 flops */
1212 /* Increment number of outer iterations */
1215 /* Update outer/inner flops */
1217 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*121);