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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_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_avx_256_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJEwSh_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 real * vdwgridioffsetptr0;
86 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 real * vdwioffsetptr1;
88 real * vdwgridioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 real * vdwgridioffsetptr2;
92 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
93 real * vdwioffsetptr3;
94 real * vdwgridioffsetptr3;
95 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
96 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
97 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
98 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
100 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
101 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
102 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
105 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
109 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
115 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
116 __m256d one_half = _mm256_set1_pd(0.5);
117 __m256d minus_one = _mm256_set1_pd(-1.0);
119 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
120 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
122 __m256d dummy_mask,cutoff_mask;
123 __m128 tmpmask0,tmpmask1;
124 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
125 __m256d one = _mm256_set1_pd(1.0);
126 __m256d two = _mm256_set1_pd(2.0);
132 jindex = nlist->jindex;
134 shiftidx = nlist->shift;
136 shiftvec = fr->shift_vec[0];
137 fshift = fr->fshift[0];
138 facel = _mm256_set1_pd(fr->epsfac);
139 charge = mdatoms->chargeA;
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
143 vdwgridparam = fr->ljpme_c6grid;
144 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
145 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
146 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
148 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
149 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
150 beta2 = _mm256_mul_pd(beta,beta);
151 beta3 = _mm256_mul_pd(beta,beta2);
153 ewtab = fr->ic->tabq_coul_FDV0;
154 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
155 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
157 /* Setup water-specific parameters */
158 inr = nlist->iinr[0];
159 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
160 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
161 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
162 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
163 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
165 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
166 rcutoff_scalar = fr->rcoulomb;
167 rcutoff = _mm256_set1_pd(rcutoff_scalar);
168 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
170 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
171 rvdw = _mm256_set1_pd(fr->rvdw);
173 /* Avoid stupid compiler warnings */
174 jnrA = jnrB = jnrC = jnrD = 0;
183 for(iidx=0;iidx<4*DIM;iidx++)
188 /* Start outer loop over neighborlists */
189 for(iidx=0; iidx<nri; iidx++)
191 /* Load shift vector for this list */
192 i_shift_offset = DIM*shiftidx[iidx];
194 /* Load limits for loop over neighbors */
195 j_index_start = jindex[iidx];
196 j_index_end = jindex[iidx+1];
198 /* Get outer coordinate index */
200 i_coord_offset = DIM*inr;
202 /* Load i particle coords and add shift vector */
203 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
204 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
206 fix0 = _mm256_setzero_pd();
207 fiy0 = _mm256_setzero_pd();
208 fiz0 = _mm256_setzero_pd();
209 fix1 = _mm256_setzero_pd();
210 fiy1 = _mm256_setzero_pd();
211 fiz1 = _mm256_setzero_pd();
212 fix2 = _mm256_setzero_pd();
213 fiy2 = _mm256_setzero_pd();
214 fiz2 = _mm256_setzero_pd();
215 fix3 = _mm256_setzero_pd();
216 fiy3 = _mm256_setzero_pd();
217 fiz3 = _mm256_setzero_pd();
219 /* Reset potential sums */
220 velecsum = _mm256_setzero_pd();
221 vvdwsum = _mm256_setzero_pd();
223 /* Start inner kernel loop */
224 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
227 /* Get j neighbor index, and coordinate index */
232 j_coord_offsetA = DIM*jnrA;
233 j_coord_offsetB = DIM*jnrB;
234 j_coord_offsetC = DIM*jnrC;
235 j_coord_offsetD = DIM*jnrD;
237 /* load j atom coordinates */
238 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
239 x+j_coord_offsetC,x+j_coord_offsetD,
242 /* Calculate displacement vector */
243 dx00 = _mm256_sub_pd(ix0,jx0);
244 dy00 = _mm256_sub_pd(iy0,jy0);
245 dz00 = _mm256_sub_pd(iz0,jz0);
246 dx10 = _mm256_sub_pd(ix1,jx0);
247 dy10 = _mm256_sub_pd(iy1,jy0);
248 dz10 = _mm256_sub_pd(iz1,jz0);
249 dx20 = _mm256_sub_pd(ix2,jx0);
250 dy20 = _mm256_sub_pd(iy2,jy0);
251 dz20 = _mm256_sub_pd(iz2,jz0);
252 dx30 = _mm256_sub_pd(ix3,jx0);
253 dy30 = _mm256_sub_pd(iy3,jy0);
254 dz30 = _mm256_sub_pd(iz3,jz0);
256 /* Calculate squared distance and things based on it */
257 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
258 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
259 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
260 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
262 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
263 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
264 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
265 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
267 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
268 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
269 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
270 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
272 /* Load parameters for j particles */
273 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
274 charge+jnrC+0,charge+jnrD+0);
275 vdwjidx0A = 2*vdwtype[jnrA+0];
276 vdwjidx0B = 2*vdwtype[jnrB+0];
277 vdwjidx0C = 2*vdwtype[jnrC+0];
278 vdwjidx0D = 2*vdwtype[jnrD+0];
280 fjx0 = _mm256_setzero_pd();
281 fjy0 = _mm256_setzero_pd();
282 fjz0 = _mm256_setzero_pd();
284 /**************************
285 * CALCULATE INTERACTIONS *
286 **************************/
288 if (gmx_mm256_any_lt(rsq00,rcutoff2))
291 r00 = _mm256_mul_pd(rsq00,rinv00);
293 /* Compute parameters for interactions between i and j atoms */
294 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
295 vdwioffsetptr0+vdwjidx0B,
296 vdwioffsetptr0+vdwjidx0C,
297 vdwioffsetptr0+vdwjidx0D,
300 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
301 vdwgridioffsetptr0+vdwjidx0B,
302 vdwgridioffsetptr0+vdwjidx0C,
303 vdwgridioffsetptr0+vdwjidx0D);
305 /* Analytical LJ-PME */
306 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
307 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
308 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
309 exponent = gmx_simd_exp_d(ewcljrsq);
310 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
311 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
312 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
313 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
314 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
315 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
316 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
317 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
318 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
320 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
324 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
328 fscal = _mm256_and_pd(fscal,cutoff_mask);
330 /* Calculate temporary vectorial force */
331 tx = _mm256_mul_pd(fscal,dx00);
332 ty = _mm256_mul_pd(fscal,dy00);
333 tz = _mm256_mul_pd(fscal,dz00);
335 /* Update vectorial force */
336 fix0 = _mm256_add_pd(fix0,tx);
337 fiy0 = _mm256_add_pd(fiy0,ty);
338 fiz0 = _mm256_add_pd(fiz0,tz);
340 fjx0 = _mm256_add_pd(fjx0,tx);
341 fjy0 = _mm256_add_pd(fjy0,ty);
342 fjz0 = _mm256_add_pd(fjz0,tz);
346 /**************************
347 * CALCULATE INTERACTIONS *
348 **************************/
350 if (gmx_mm256_any_lt(rsq10,rcutoff2))
353 r10 = _mm256_mul_pd(rsq10,rinv10);
355 /* Compute parameters for interactions between i and j atoms */
356 qq10 = _mm256_mul_pd(iq1,jq0);
358 /* EWALD ELECTROSTATICS */
360 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
361 ewrt = _mm256_mul_pd(r10,ewtabscale);
362 ewitab = _mm256_cvttpd_epi32(ewrt);
363 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
364 ewitab = _mm_slli_epi32(ewitab,2);
365 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
366 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
367 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
368 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
369 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
370 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
371 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
372 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
373 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
375 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
377 /* Update potential sum for this i atom from the interaction with this j atom. */
378 velec = _mm256_and_pd(velec,cutoff_mask);
379 velecsum = _mm256_add_pd(velecsum,velec);
383 fscal = _mm256_and_pd(fscal,cutoff_mask);
385 /* Calculate temporary vectorial force */
386 tx = _mm256_mul_pd(fscal,dx10);
387 ty = _mm256_mul_pd(fscal,dy10);
388 tz = _mm256_mul_pd(fscal,dz10);
390 /* Update vectorial force */
391 fix1 = _mm256_add_pd(fix1,tx);
392 fiy1 = _mm256_add_pd(fiy1,ty);
393 fiz1 = _mm256_add_pd(fiz1,tz);
395 fjx0 = _mm256_add_pd(fjx0,tx);
396 fjy0 = _mm256_add_pd(fjy0,ty);
397 fjz0 = _mm256_add_pd(fjz0,tz);
401 /**************************
402 * CALCULATE INTERACTIONS *
403 **************************/
405 if (gmx_mm256_any_lt(rsq20,rcutoff2))
408 r20 = _mm256_mul_pd(rsq20,rinv20);
410 /* Compute parameters for interactions between i and j atoms */
411 qq20 = _mm256_mul_pd(iq2,jq0);
413 /* EWALD ELECTROSTATICS */
415 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
416 ewrt = _mm256_mul_pd(r20,ewtabscale);
417 ewitab = _mm256_cvttpd_epi32(ewrt);
418 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
419 ewitab = _mm_slli_epi32(ewitab,2);
420 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
421 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
422 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
423 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
424 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
425 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
426 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
427 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
428 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
430 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velec = _mm256_and_pd(velec,cutoff_mask);
434 velecsum = _mm256_add_pd(velecsum,velec);
438 fscal = _mm256_and_pd(fscal,cutoff_mask);
440 /* Calculate temporary vectorial force */
441 tx = _mm256_mul_pd(fscal,dx20);
442 ty = _mm256_mul_pd(fscal,dy20);
443 tz = _mm256_mul_pd(fscal,dz20);
445 /* Update vectorial force */
446 fix2 = _mm256_add_pd(fix2,tx);
447 fiy2 = _mm256_add_pd(fiy2,ty);
448 fiz2 = _mm256_add_pd(fiz2,tz);
450 fjx0 = _mm256_add_pd(fjx0,tx);
451 fjy0 = _mm256_add_pd(fjy0,ty);
452 fjz0 = _mm256_add_pd(fjz0,tz);
456 /**************************
457 * CALCULATE INTERACTIONS *
458 **************************/
460 if (gmx_mm256_any_lt(rsq30,rcutoff2))
463 r30 = _mm256_mul_pd(rsq30,rinv30);
465 /* Compute parameters for interactions between i and j atoms */
466 qq30 = _mm256_mul_pd(iq3,jq0);
468 /* EWALD ELECTROSTATICS */
470 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
471 ewrt = _mm256_mul_pd(r30,ewtabscale);
472 ewitab = _mm256_cvttpd_epi32(ewrt);
473 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
474 ewitab = _mm_slli_epi32(ewitab,2);
475 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
476 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
477 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
478 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
479 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
480 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
481 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
482 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_sub_pd(rinv30,sh_ewald),velec));
483 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
485 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
487 /* Update potential sum for this i atom from the interaction with this j atom. */
488 velec = _mm256_and_pd(velec,cutoff_mask);
489 velecsum = _mm256_add_pd(velecsum,velec);
493 fscal = _mm256_and_pd(fscal,cutoff_mask);
495 /* Calculate temporary vectorial force */
496 tx = _mm256_mul_pd(fscal,dx30);
497 ty = _mm256_mul_pd(fscal,dy30);
498 tz = _mm256_mul_pd(fscal,dz30);
500 /* Update vectorial force */
501 fix3 = _mm256_add_pd(fix3,tx);
502 fiy3 = _mm256_add_pd(fiy3,ty);
503 fiz3 = _mm256_add_pd(fiz3,tz);
505 fjx0 = _mm256_add_pd(fjx0,tx);
506 fjy0 = _mm256_add_pd(fjy0,ty);
507 fjz0 = _mm256_add_pd(fjz0,tz);
511 fjptrA = f+j_coord_offsetA;
512 fjptrB = f+j_coord_offsetB;
513 fjptrC = f+j_coord_offsetC;
514 fjptrD = f+j_coord_offsetD;
516 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
518 /* Inner loop uses 203 flops */
524 /* Get j neighbor index, and coordinate index */
525 jnrlistA = jjnr[jidx];
526 jnrlistB = jjnr[jidx+1];
527 jnrlistC = jjnr[jidx+2];
528 jnrlistD = jjnr[jidx+3];
529 /* Sign of each element will be negative for non-real atoms.
530 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
531 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
533 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
535 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
536 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
537 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
539 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
540 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
541 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
542 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
543 j_coord_offsetA = DIM*jnrA;
544 j_coord_offsetB = DIM*jnrB;
545 j_coord_offsetC = DIM*jnrC;
546 j_coord_offsetD = DIM*jnrD;
548 /* load j atom coordinates */
549 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
550 x+j_coord_offsetC,x+j_coord_offsetD,
553 /* Calculate displacement vector */
554 dx00 = _mm256_sub_pd(ix0,jx0);
555 dy00 = _mm256_sub_pd(iy0,jy0);
556 dz00 = _mm256_sub_pd(iz0,jz0);
557 dx10 = _mm256_sub_pd(ix1,jx0);
558 dy10 = _mm256_sub_pd(iy1,jy0);
559 dz10 = _mm256_sub_pd(iz1,jz0);
560 dx20 = _mm256_sub_pd(ix2,jx0);
561 dy20 = _mm256_sub_pd(iy2,jy0);
562 dz20 = _mm256_sub_pd(iz2,jz0);
563 dx30 = _mm256_sub_pd(ix3,jx0);
564 dy30 = _mm256_sub_pd(iy3,jy0);
565 dz30 = _mm256_sub_pd(iz3,jz0);
567 /* Calculate squared distance and things based on it */
568 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
569 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
570 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
571 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
573 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
574 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
575 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
576 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
578 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
579 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
580 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
581 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
583 /* Load parameters for j particles */
584 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
585 charge+jnrC+0,charge+jnrD+0);
586 vdwjidx0A = 2*vdwtype[jnrA+0];
587 vdwjidx0B = 2*vdwtype[jnrB+0];
588 vdwjidx0C = 2*vdwtype[jnrC+0];
589 vdwjidx0D = 2*vdwtype[jnrD+0];
591 fjx0 = _mm256_setzero_pd();
592 fjy0 = _mm256_setzero_pd();
593 fjz0 = _mm256_setzero_pd();
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 if (gmx_mm256_any_lt(rsq00,rcutoff2))
602 r00 = _mm256_mul_pd(rsq00,rinv00);
603 r00 = _mm256_andnot_pd(dummy_mask,r00);
605 /* Compute parameters for interactions between i and j atoms */
606 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
607 vdwioffsetptr0+vdwjidx0B,
608 vdwioffsetptr0+vdwjidx0C,
609 vdwioffsetptr0+vdwjidx0D,
612 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
613 vdwgridioffsetptr0+vdwjidx0B,
614 vdwgridioffsetptr0+vdwjidx0C,
615 vdwgridioffsetptr0+vdwjidx0D);
617 /* Analytical LJ-PME */
618 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
619 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
620 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
621 exponent = gmx_simd_exp_d(ewcljrsq);
622 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
623 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
624 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
625 vvdw6 = _mm256_mul_pd(_mm256_sub_pd(c6_00,_mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly))),rinvsix);
626 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
627 vvdw = _mm256_sub_pd(_mm256_mul_pd( _mm256_sub_pd(vvdw12 , _mm256_mul_pd(c12_00,_mm256_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
628 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_add_pd(_mm256_mul_pd(c6_00,sh_vdw_invrcut6),_mm256_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
629 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
630 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,_mm256_sub_pd(vvdw6,_mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6)))),rinvsq00);
632 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
634 /* Update potential sum for this i atom from the interaction with this j atom. */
635 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
636 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
637 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
641 fscal = _mm256_and_pd(fscal,cutoff_mask);
643 fscal = _mm256_andnot_pd(dummy_mask,fscal);
645 /* Calculate temporary vectorial force */
646 tx = _mm256_mul_pd(fscal,dx00);
647 ty = _mm256_mul_pd(fscal,dy00);
648 tz = _mm256_mul_pd(fscal,dz00);
650 /* Update vectorial force */
651 fix0 = _mm256_add_pd(fix0,tx);
652 fiy0 = _mm256_add_pd(fiy0,ty);
653 fiz0 = _mm256_add_pd(fiz0,tz);
655 fjx0 = _mm256_add_pd(fjx0,tx);
656 fjy0 = _mm256_add_pd(fjy0,ty);
657 fjz0 = _mm256_add_pd(fjz0,tz);
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 if (gmx_mm256_any_lt(rsq10,rcutoff2))
668 r10 = _mm256_mul_pd(rsq10,rinv10);
669 r10 = _mm256_andnot_pd(dummy_mask,r10);
671 /* Compute parameters for interactions between i and j atoms */
672 qq10 = _mm256_mul_pd(iq1,jq0);
674 /* EWALD ELECTROSTATICS */
676 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
677 ewrt = _mm256_mul_pd(r10,ewtabscale);
678 ewitab = _mm256_cvttpd_epi32(ewrt);
679 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
680 ewitab = _mm_slli_epi32(ewitab,2);
681 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
682 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
683 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
684 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
685 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
686 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
687 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
688 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_sub_pd(rinv10,sh_ewald),velec));
689 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
691 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
693 /* Update potential sum for this i atom from the interaction with this j atom. */
694 velec = _mm256_and_pd(velec,cutoff_mask);
695 velec = _mm256_andnot_pd(dummy_mask,velec);
696 velecsum = _mm256_add_pd(velecsum,velec);
700 fscal = _mm256_and_pd(fscal,cutoff_mask);
702 fscal = _mm256_andnot_pd(dummy_mask,fscal);
704 /* Calculate temporary vectorial force */
705 tx = _mm256_mul_pd(fscal,dx10);
706 ty = _mm256_mul_pd(fscal,dy10);
707 tz = _mm256_mul_pd(fscal,dz10);
709 /* Update vectorial force */
710 fix1 = _mm256_add_pd(fix1,tx);
711 fiy1 = _mm256_add_pd(fiy1,ty);
712 fiz1 = _mm256_add_pd(fiz1,tz);
714 fjx0 = _mm256_add_pd(fjx0,tx);
715 fjy0 = _mm256_add_pd(fjy0,ty);
716 fjz0 = _mm256_add_pd(fjz0,tz);
720 /**************************
721 * CALCULATE INTERACTIONS *
722 **************************/
724 if (gmx_mm256_any_lt(rsq20,rcutoff2))
727 r20 = _mm256_mul_pd(rsq20,rinv20);
728 r20 = _mm256_andnot_pd(dummy_mask,r20);
730 /* Compute parameters for interactions between i and j atoms */
731 qq20 = _mm256_mul_pd(iq2,jq0);
733 /* EWALD ELECTROSTATICS */
735 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
736 ewrt = _mm256_mul_pd(r20,ewtabscale);
737 ewitab = _mm256_cvttpd_epi32(ewrt);
738 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
739 ewitab = _mm_slli_epi32(ewitab,2);
740 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
741 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
742 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
743 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
744 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
745 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
746 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
747 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_sub_pd(rinv20,sh_ewald),velec));
748 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
750 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
752 /* Update potential sum for this i atom from the interaction with this j atom. */
753 velec = _mm256_and_pd(velec,cutoff_mask);
754 velec = _mm256_andnot_pd(dummy_mask,velec);
755 velecsum = _mm256_add_pd(velecsum,velec);
759 fscal = _mm256_and_pd(fscal,cutoff_mask);
761 fscal = _mm256_andnot_pd(dummy_mask,fscal);
763 /* Calculate temporary vectorial force */
764 tx = _mm256_mul_pd(fscal,dx20);
765 ty = _mm256_mul_pd(fscal,dy20);
766 tz = _mm256_mul_pd(fscal,dz20);
768 /* Update vectorial force */
769 fix2 = _mm256_add_pd(fix2,tx);
770 fiy2 = _mm256_add_pd(fiy2,ty);
771 fiz2 = _mm256_add_pd(fiz2,tz);
773 fjx0 = _mm256_add_pd(fjx0,tx);
774 fjy0 = _mm256_add_pd(fjy0,ty);
775 fjz0 = _mm256_add_pd(fjz0,tz);
779 /**************************
780 * CALCULATE INTERACTIONS *
781 **************************/
783 if (gmx_mm256_any_lt(rsq30,rcutoff2))
786 r30 = _mm256_mul_pd(rsq30,rinv30);
787 r30 = _mm256_andnot_pd(dummy_mask,r30);
789 /* Compute parameters for interactions between i and j atoms */
790 qq30 = _mm256_mul_pd(iq3,jq0);
792 /* EWALD ELECTROSTATICS */
794 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
795 ewrt = _mm256_mul_pd(r30,ewtabscale);
796 ewitab = _mm256_cvttpd_epi32(ewrt);
797 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
798 ewitab = _mm_slli_epi32(ewitab,2);
799 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
800 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
801 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
802 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
803 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
804 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
805 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
806 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(_mm256_sub_pd(rinv30,sh_ewald),velec));
807 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
809 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
811 /* Update potential sum for this i atom from the interaction with this j atom. */
812 velec = _mm256_and_pd(velec,cutoff_mask);
813 velec = _mm256_andnot_pd(dummy_mask,velec);
814 velecsum = _mm256_add_pd(velecsum,velec);
818 fscal = _mm256_and_pd(fscal,cutoff_mask);
820 fscal = _mm256_andnot_pd(dummy_mask,fscal);
822 /* Calculate temporary vectorial force */
823 tx = _mm256_mul_pd(fscal,dx30);
824 ty = _mm256_mul_pd(fscal,dy30);
825 tz = _mm256_mul_pd(fscal,dz30);
827 /* Update vectorial force */
828 fix3 = _mm256_add_pd(fix3,tx);
829 fiy3 = _mm256_add_pd(fiy3,ty);
830 fiz3 = _mm256_add_pd(fiz3,tz);
832 fjx0 = _mm256_add_pd(fjx0,tx);
833 fjy0 = _mm256_add_pd(fjy0,ty);
834 fjz0 = _mm256_add_pd(fjz0,tz);
838 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
839 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
840 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
841 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
843 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
845 /* Inner loop uses 207 flops */
848 /* End of innermost loop */
850 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
851 f+i_coord_offset,fshift+i_shift_offset);
854 /* Update potential energies */
855 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
856 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
858 /* Increment number of inner iterations */
859 inneriter += j_index_end - j_index_start;
861 /* Outer loop uses 26 flops */
864 /* Increment number of outer iterations */
867 /* Update outer/inner flops */
869 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*207);
872 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_avx_256_double
873 * Electrostatics interaction: Ewald
874 * VdW interaction: LJEwald
875 * Geometry: Water4-Particle
876 * Calculate force/pot: Force
879 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_avx_256_double
880 (t_nblist * gmx_restrict nlist,
881 rvec * gmx_restrict xx,
882 rvec * gmx_restrict ff,
883 t_forcerec * gmx_restrict fr,
884 t_mdatoms * gmx_restrict mdatoms,
885 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
886 t_nrnb * gmx_restrict nrnb)
888 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
889 * just 0 for non-waters.
890 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
891 * jnr indices corresponding to data put in the four positions in the SIMD register.
893 int i_shift_offset,i_coord_offset,outeriter,inneriter;
894 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
895 int jnrA,jnrB,jnrC,jnrD;
896 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
897 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
898 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
899 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
901 real *shiftvec,*fshift,*x,*f;
902 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
904 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
905 real * vdwioffsetptr0;
906 real * vdwgridioffsetptr0;
907 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
908 real * vdwioffsetptr1;
909 real * vdwgridioffsetptr1;
910 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
911 real * vdwioffsetptr2;
912 real * vdwgridioffsetptr2;
913 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
914 real * vdwioffsetptr3;
915 real * vdwgridioffsetptr3;
916 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
917 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
918 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
919 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
920 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
921 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
922 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
923 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
926 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
929 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
930 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
936 __m256d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
937 __m256d one_half = _mm256_set1_pd(0.5);
938 __m256d minus_one = _mm256_set1_pd(-1.0);
940 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
941 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
943 __m256d dummy_mask,cutoff_mask;
944 __m128 tmpmask0,tmpmask1;
945 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
946 __m256d one = _mm256_set1_pd(1.0);
947 __m256d two = _mm256_set1_pd(2.0);
953 jindex = nlist->jindex;
955 shiftidx = nlist->shift;
957 shiftvec = fr->shift_vec[0];
958 fshift = fr->fshift[0];
959 facel = _mm256_set1_pd(fr->epsfac);
960 charge = mdatoms->chargeA;
961 nvdwtype = fr->ntype;
963 vdwtype = mdatoms->typeA;
964 vdwgridparam = fr->ljpme_c6grid;
965 sh_lj_ewald = _mm256_set1_pd(fr->ic->sh_lj_ewald);
966 ewclj = _mm256_set1_pd(fr->ewaldcoeff_lj);
967 ewclj2 = _mm256_mul_pd(minus_one,_mm256_mul_pd(ewclj,ewclj));
969 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
970 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
971 beta2 = _mm256_mul_pd(beta,beta);
972 beta3 = _mm256_mul_pd(beta,beta2);
974 ewtab = fr->ic->tabq_coul_F;
975 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
976 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
978 /* Setup water-specific parameters */
979 inr = nlist->iinr[0];
980 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
981 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
982 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
983 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
984 vdwgridioffsetptr0 = vdwgridparam+2*nvdwtype*vdwtype[inr+0];
986 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
987 rcutoff_scalar = fr->rcoulomb;
988 rcutoff = _mm256_set1_pd(rcutoff_scalar);
989 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
991 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
992 rvdw = _mm256_set1_pd(fr->rvdw);
994 /* Avoid stupid compiler warnings */
995 jnrA = jnrB = jnrC = jnrD = 0;
1004 for(iidx=0;iidx<4*DIM;iidx++)
1006 scratch[iidx] = 0.0;
1009 /* Start outer loop over neighborlists */
1010 for(iidx=0; iidx<nri; iidx++)
1012 /* Load shift vector for this list */
1013 i_shift_offset = DIM*shiftidx[iidx];
1015 /* Load limits for loop over neighbors */
1016 j_index_start = jindex[iidx];
1017 j_index_end = jindex[iidx+1];
1019 /* Get outer coordinate index */
1021 i_coord_offset = DIM*inr;
1023 /* Load i particle coords and add shift vector */
1024 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1025 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1027 fix0 = _mm256_setzero_pd();
1028 fiy0 = _mm256_setzero_pd();
1029 fiz0 = _mm256_setzero_pd();
1030 fix1 = _mm256_setzero_pd();
1031 fiy1 = _mm256_setzero_pd();
1032 fiz1 = _mm256_setzero_pd();
1033 fix2 = _mm256_setzero_pd();
1034 fiy2 = _mm256_setzero_pd();
1035 fiz2 = _mm256_setzero_pd();
1036 fix3 = _mm256_setzero_pd();
1037 fiy3 = _mm256_setzero_pd();
1038 fiz3 = _mm256_setzero_pd();
1040 /* Start inner kernel loop */
1041 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1044 /* Get j neighbor index, and coordinate index */
1046 jnrB = jjnr[jidx+1];
1047 jnrC = jjnr[jidx+2];
1048 jnrD = jjnr[jidx+3];
1049 j_coord_offsetA = DIM*jnrA;
1050 j_coord_offsetB = DIM*jnrB;
1051 j_coord_offsetC = DIM*jnrC;
1052 j_coord_offsetD = DIM*jnrD;
1054 /* load j atom coordinates */
1055 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1056 x+j_coord_offsetC,x+j_coord_offsetD,
1059 /* Calculate displacement vector */
1060 dx00 = _mm256_sub_pd(ix0,jx0);
1061 dy00 = _mm256_sub_pd(iy0,jy0);
1062 dz00 = _mm256_sub_pd(iz0,jz0);
1063 dx10 = _mm256_sub_pd(ix1,jx0);
1064 dy10 = _mm256_sub_pd(iy1,jy0);
1065 dz10 = _mm256_sub_pd(iz1,jz0);
1066 dx20 = _mm256_sub_pd(ix2,jx0);
1067 dy20 = _mm256_sub_pd(iy2,jy0);
1068 dz20 = _mm256_sub_pd(iz2,jz0);
1069 dx30 = _mm256_sub_pd(ix3,jx0);
1070 dy30 = _mm256_sub_pd(iy3,jy0);
1071 dz30 = _mm256_sub_pd(iz3,jz0);
1073 /* Calculate squared distance and things based on it */
1074 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1075 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1076 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1077 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1079 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1080 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1081 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1082 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1084 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1085 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1086 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1087 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1089 /* Load parameters for j particles */
1090 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1091 charge+jnrC+0,charge+jnrD+0);
1092 vdwjidx0A = 2*vdwtype[jnrA+0];
1093 vdwjidx0B = 2*vdwtype[jnrB+0];
1094 vdwjidx0C = 2*vdwtype[jnrC+0];
1095 vdwjidx0D = 2*vdwtype[jnrD+0];
1097 fjx0 = _mm256_setzero_pd();
1098 fjy0 = _mm256_setzero_pd();
1099 fjz0 = _mm256_setzero_pd();
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1108 r00 = _mm256_mul_pd(rsq00,rinv00);
1110 /* Compute parameters for interactions between i and j atoms */
1111 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1112 vdwioffsetptr0+vdwjidx0B,
1113 vdwioffsetptr0+vdwjidx0C,
1114 vdwioffsetptr0+vdwjidx0D,
1117 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
1118 vdwgridioffsetptr0+vdwjidx0B,
1119 vdwgridioffsetptr0+vdwjidx0C,
1120 vdwgridioffsetptr0+vdwjidx0D);
1122 /* Analytical LJ-PME */
1123 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1124 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
1125 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
1126 exponent = gmx_simd_exp_d(ewcljrsq);
1127 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1128 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1129 /* f6A = 6 * C6grid * (1 - poly) */
1130 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
1131 /* f6B = C6grid * exponent * beta^6 */
1132 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
1133 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1134 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1136 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1140 fscal = _mm256_and_pd(fscal,cutoff_mask);
1142 /* Calculate temporary vectorial force */
1143 tx = _mm256_mul_pd(fscal,dx00);
1144 ty = _mm256_mul_pd(fscal,dy00);
1145 tz = _mm256_mul_pd(fscal,dz00);
1147 /* Update vectorial force */
1148 fix0 = _mm256_add_pd(fix0,tx);
1149 fiy0 = _mm256_add_pd(fiy0,ty);
1150 fiz0 = _mm256_add_pd(fiz0,tz);
1152 fjx0 = _mm256_add_pd(fjx0,tx);
1153 fjy0 = _mm256_add_pd(fjy0,ty);
1154 fjz0 = _mm256_add_pd(fjz0,tz);
1158 /**************************
1159 * CALCULATE INTERACTIONS *
1160 **************************/
1162 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1165 r10 = _mm256_mul_pd(rsq10,rinv10);
1167 /* Compute parameters for interactions between i and j atoms */
1168 qq10 = _mm256_mul_pd(iq1,jq0);
1170 /* EWALD ELECTROSTATICS */
1172 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1173 ewrt = _mm256_mul_pd(r10,ewtabscale);
1174 ewitab = _mm256_cvttpd_epi32(ewrt);
1175 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1176 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1177 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1179 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1180 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1182 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1186 fscal = _mm256_and_pd(fscal,cutoff_mask);
1188 /* Calculate temporary vectorial force */
1189 tx = _mm256_mul_pd(fscal,dx10);
1190 ty = _mm256_mul_pd(fscal,dy10);
1191 tz = _mm256_mul_pd(fscal,dz10);
1193 /* Update vectorial force */
1194 fix1 = _mm256_add_pd(fix1,tx);
1195 fiy1 = _mm256_add_pd(fiy1,ty);
1196 fiz1 = _mm256_add_pd(fiz1,tz);
1198 fjx0 = _mm256_add_pd(fjx0,tx);
1199 fjy0 = _mm256_add_pd(fjy0,ty);
1200 fjz0 = _mm256_add_pd(fjz0,tz);
1204 /**************************
1205 * CALCULATE INTERACTIONS *
1206 **************************/
1208 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1211 r20 = _mm256_mul_pd(rsq20,rinv20);
1213 /* Compute parameters for interactions between i and j atoms */
1214 qq20 = _mm256_mul_pd(iq2,jq0);
1216 /* EWALD ELECTROSTATICS */
1218 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1219 ewrt = _mm256_mul_pd(r20,ewtabscale);
1220 ewitab = _mm256_cvttpd_epi32(ewrt);
1221 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1222 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1223 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1225 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1226 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1228 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1232 fscal = _mm256_and_pd(fscal,cutoff_mask);
1234 /* Calculate temporary vectorial force */
1235 tx = _mm256_mul_pd(fscal,dx20);
1236 ty = _mm256_mul_pd(fscal,dy20);
1237 tz = _mm256_mul_pd(fscal,dz20);
1239 /* Update vectorial force */
1240 fix2 = _mm256_add_pd(fix2,tx);
1241 fiy2 = _mm256_add_pd(fiy2,ty);
1242 fiz2 = _mm256_add_pd(fiz2,tz);
1244 fjx0 = _mm256_add_pd(fjx0,tx);
1245 fjy0 = _mm256_add_pd(fjy0,ty);
1246 fjz0 = _mm256_add_pd(fjz0,tz);
1250 /**************************
1251 * CALCULATE INTERACTIONS *
1252 **************************/
1254 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1257 r30 = _mm256_mul_pd(rsq30,rinv30);
1259 /* Compute parameters for interactions between i and j atoms */
1260 qq30 = _mm256_mul_pd(iq3,jq0);
1262 /* EWALD ELECTROSTATICS */
1264 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1265 ewrt = _mm256_mul_pd(r30,ewtabscale);
1266 ewitab = _mm256_cvttpd_epi32(ewrt);
1267 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1268 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1269 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1271 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1272 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1274 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1278 fscal = _mm256_and_pd(fscal,cutoff_mask);
1280 /* Calculate temporary vectorial force */
1281 tx = _mm256_mul_pd(fscal,dx30);
1282 ty = _mm256_mul_pd(fscal,dy30);
1283 tz = _mm256_mul_pd(fscal,dz30);
1285 /* Update vectorial force */
1286 fix3 = _mm256_add_pd(fix3,tx);
1287 fiy3 = _mm256_add_pd(fiy3,ty);
1288 fiz3 = _mm256_add_pd(fiz3,tz);
1290 fjx0 = _mm256_add_pd(fjx0,tx);
1291 fjy0 = _mm256_add_pd(fjy0,ty);
1292 fjz0 = _mm256_add_pd(fjz0,tz);
1296 fjptrA = f+j_coord_offsetA;
1297 fjptrB = f+j_coord_offsetB;
1298 fjptrC = f+j_coord_offsetC;
1299 fjptrD = f+j_coord_offsetD;
1301 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1303 /* Inner loop uses 169 flops */
1306 if(jidx<j_index_end)
1309 /* Get j neighbor index, and coordinate index */
1310 jnrlistA = jjnr[jidx];
1311 jnrlistB = jjnr[jidx+1];
1312 jnrlistC = jjnr[jidx+2];
1313 jnrlistD = jjnr[jidx+3];
1314 /* Sign of each element will be negative for non-real atoms.
1315 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1316 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1318 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1320 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1321 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1322 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1324 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1325 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1326 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1327 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1328 j_coord_offsetA = DIM*jnrA;
1329 j_coord_offsetB = DIM*jnrB;
1330 j_coord_offsetC = DIM*jnrC;
1331 j_coord_offsetD = DIM*jnrD;
1333 /* load j atom coordinates */
1334 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1335 x+j_coord_offsetC,x+j_coord_offsetD,
1338 /* Calculate displacement vector */
1339 dx00 = _mm256_sub_pd(ix0,jx0);
1340 dy00 = _mm256_sub_pd(iy0,jy0);
1341 dz00 = _mm256_sub_pd(iz0,jz0);
1342 dx10 = _mm256_sub_pd(ix1,jx0);
1343 dy10 = _mm256_sub_pd(iy1,jy0);
1344 dz10 = _mm256_sub_pd(iz1,jz0);
1345 dx20 = _mm256_sub_pd(ix2,jx0);
1346 dy20 = _mm256_sub_pd(iy2,jy0);
1347 dz20 = _mm256_sub_pd(iz2,jz0);
1348 dx30 = _mm256_sub_pd(ix3,jx0);
1349 dy30 = _mm256_sub_pd(iy3,jy0);
1350 dz30 = _mm256_sub_pd(iz3,jz0);
1352 /* Calculate squared distance and things based on it */
1353 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1354 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1355 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1356 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1358 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1359 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1360 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1361 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1363 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1364 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1365 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1366 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1368 /* Load parameters for j particles */
1369 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1370 charge+jnrC+0,charge+jnrD+0);
1371 vdwjidx0A = 2*vdwtype[jnrA+0];
1372 vdwjidx0B = 2*vdwtype[jnrB+0];
1373 vdwjidx0C = 2*vdwtype[jnrC+0];
1374 vdwjidx0D = 2*vdwtype[jnrD+0];
1376 fjx0 = _mm256_setzero_pd();
1377 fjy0 = _mm256_setzero_pd();
1378 fjz0 = _mm256_setzero_pd();
1380 /**************************
1381 * CALCULATE INTERACTIONS *
1382 **************************/
1384 if (gmx_mm256_any_lt(rsq00,rcutoff2))
1387 r00 = _mm256_mul_pd(rsq00,rinv00);
1388 r00 = _mm256_andnot_pd(dummy_mask,r00);
1390 /* Compute parameters for interactions between i and j atoms */
1391 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1392 vdwioffsetptr0+vdwjidx0B,
1393 vdwioffsetptr0+vdwjidx0C,
1394 vdwioffsetptr0+vdwjidx0D,
1397 c6grid_00 = gmx_mm256_load_4real_swizzle_pd(vdwgridioffsetptr0+vdwjidx0A,
1398 vdwgridioffsetptr0+vdwjidx0B,
1399 vdwgridioffsetptr0+vdwjidx0C,
1400 vdwgridioffsetptr0+vdwjidx0D);
1402 /* Analytical LJ-PME */
1403 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1404 ewcljrsq = _mm256_mul_pd(ewclj2,rsq00);
1405 ewclj6 = _mm256_mul_pd(ewclj2,_mm256_mul_pd(ewclj2,ewclj2));
1406 exponent = gmx_simd_exp_d(ewcljrsq);
1407 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1408 poly = _mm256_mul_pd(exponent,_mm256_add_pd(_mm256_sub_pd(one,ewcljrsq),_mm256_mul_pd(_mm256_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1409 /* f6A = 6 * C6grid * (1 - poly) */
1410 f6A = _mm256_mul_pd(c6grid_00,_mm256_sub_pd(one,poly));
1411 /* f6B = C6grid * exponent * beta^6 */
1412 f6B = _mm256_mul_pd(_mm256_mul_pd(c6grid_00,one_sixth),_mm256_mul_pd(exponent,ewclj6));
1413 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1414 fvdw = _mm256_mul_pd(_mm256_add_pd(_mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),_mm256_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1416 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1420 fscal = _mm256_and_pd(fscal,cutoff_mask);
1422 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1424 /* Calculate temporary vectorial force */
1425 tx = _mm256_mul_pd(fscal,dx00);
1426 ty = _mm256_mul_pd(fscal,dy00);
1427 tz = _mm256_mul_pd(fscal,dz00);
1429 /* Update vectorial force */
1430 fix0 = _mm256_add_pd(fix0,tx);
1431 fiy0 = _mm256_add_pd(fiy0,ty);
1432 fiz0 = _mm256_add_pd(fiz0,tz);
1434 fjx0 = _mm256_add_pd(fjx0,tx);
1435 fjy0 = _mm256_add_pd(fjy0,ty);
1436 fjz0 = _mm256_add_pd(fjz0,tz);
1440 /**************************
1441 * CALCULATE INTERACTIONS *
1442 **************************/
1444 if (gmx_mm256_any_lt(rsq10,rcutoff2))
1447 r10 = _mm256_mul_pd(rsq10,rinv10);
1448 r10 = _mm256_andnot_pd(dummy_mask,r10);
1450 /* Compute parameters for interactions between i and j atoms */
1451 qq10 = _mm256_mul_pd(iq1,jq0);
1453 /* EWALD ELECTROSTATICS */
1455 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1456 ewrt = _mm256_mul_pd(r10,ewtabscale);
1457 ewitab = _mm256_cvttpd_epi32(ewrt);
1458 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1459 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1460 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1462 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1463 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1465 cutoff_mask = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1469 fscal = _mm256_and_pd(fscal,cutoff_mask);
1471 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1473 /* Calculate temporary vectorial force */
1474 tx = _mm256_mul_pd(fscal,dx10);
1475 ty = _mm256_mul_pd(fscal,dy10);
1476 tz = _mm256_mul_pd(fscal,dz10);
1478 /* Update vectorial force */
1479 fix1 = _mm256_add_pd(fix1,tx);
1480 fiy1 = _mm256_add_pd(fiy1,ty);
1481 fiz1 = _mm256_add_pd(fiz1,tz);
1483 fjx0 = _mm256_add_pd(fjx0,tx);
1484 fjy0 = _mm256_add_pd(fjy0,ty);
1485 fjz0 = _mm256_add_pd(fjz0,tz);
1489 /**************************
1490 * CALCULATE INTERACTIONS *
1491 **************************/
1493 if (gmx_mm256_any_lt(rsq20,rcutoff2))
1496 r20 = _mm256_mul_pd(rsq20,rinv20);
1497 r20 = _mm256_andnot_pd(dummy_mask,r20);
1499 /* Compute parameters for interactions between i and j atoms */
1500 qq20 = _mm256_mul_pd(iq2,jq0);
1502 /* EWALD ELECTROSTATICS */
1504 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1505 ewrt = _mm256_mul_pd(r20,ewtabscale);
1506 ewitab = _mm256_cvttpd_epi32(ewrt);
1507 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1508 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1509 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1511 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1512 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1514 cutoff_mask = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1518 fscal = _mm256_and_pd(fscal,cutoff_mask);
1520 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1522 /* Calculate temporary vectorial force */
1523 tx = _mm256_mul_pd(fscal,dx20);
1524 ty = _mm256_mul_pd(fscal,dy20);
1525 tz = _mm256_mul_pd(fscal,dz20);
1527 /* Update vectorial force */
1528 fix2 = _mm256_add_pd(fix2,tx);
1529 fiy2 = _mm256_add_pd(fiy2,ty);
1530 fiz2 = _mm256_add_pd(fiz2,tz);
1532 fjx0 = _mm256_add_pd(fjx0,tx);
1533 fjy0 = _mm256_add_pd(fjy0,ty);
1534 fjz0 = _mm256_add_pd(fjz0,tz);
1538 /**************************
1539 * CALCULATE INTERACTIONS *
1540 **************************/
1542 if (gmx_mm256_any_lt(rsq30,rcutoff2))
1545 r30 = _mm256_mul_pd(rsq30,rinv30);
1546 r30 = _mm256_andnot_pd(dummy_mask,r30);
1548 /* Compute parameters for interactions between i and j atoms */
1549 qq30 = _mm256_mul_pd(iq3,jq0);
1551 /* EWALD ELECTROSTATICS */
1553 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1554 ewrt = _mm256_mul_pd(r30,ewtabscale);
1555 ewitab = _mm256_cvttpd_epi32(ewrt);
1556 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1557 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1558 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1560 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1561 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1563 cutoff_mask = _mm256_cmp_pd(rsq30,rcutoff2,_CMP_LT_OQ);
1567 fscal = _mm256_and_pd(fscal,cutoff_mask);
1569 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1571 /* Calculate temporary vectorial force */
1572 tx = _mm256_mul_pd(fscal,dx30);
1573 ty = _mm256_mul_pd(fscal,dy30);
1574 tz = _mm256_mul_pd(fscal,dz30);
1576 /* Update vectorial force */
1577 fix3 = _mm256_add_pd(fix3,tx);
1578 fiy3 = _mm256_add_pd(fiy3,ty);
1579 fiz3 = _mm256_add_pd(fiz3,tz);
1581 fjx0 = _mm256_add_pd(fjx0,tx);
1582 fjy0 = _mm256_add_pd(fjy0,ty);
1583 fjz0 = _mm256_add_pd(fjz0,tz);
1587 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1588 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1589 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1590 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1592 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1594 /* Inner loop uses 173 flops */
1597 /* End of innermost loop */
1599 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1600 f+i_coord_offset,fshift+i_shift_offset);
1602 /* Increment number of inner iterations */
1603 inneriter += j_index_end - j_index_start;
1605 /* Outer loop uses 24 flops */
1608 /* Increment number of outer iterations */
1611 /* Update outer/inner flops */
1613 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*173);