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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_avx_256_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
89 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
98 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
99 __m256d dummy_mask,cutoff_mask;
100 __m128 tmpmask0,tmpmask1;
101 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
102 __m256d one = _mm256_set1_pd(1.0);
103 __m256d two = _mm256_set1_pd(2.0);
109 jindex = nlist->jindex;
111 shiftidx = nlist->shift;
113 shiftvec = fr->shift_vec[0];
114 fshift = fr->fshift[0];
115 facel = _mm256_set1_pd(fr->epsfac);
116 charge = mdatoms->chargeA;
117 krf = _mm256_set1_pd(fr->ic->k_rf);
118 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
119 crf = _mm256_set1_pd(fr->ic->c_rf);
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
125 rcutoff_scalar = fr->rcoulomb;
126 rcutoff = _mm256_set1_pd(rcutoff_scalar);
127 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
129 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
130 rvdw = _mm256_set1_pd(fr->rvdw);
132 /* Avoid stupid compiler warnings */
133 jnrA = jnrB = jnrC = jnrD = 0;
142 for(iidx=0;iidx<4*DIM;iidx++)
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
164 fix0 = _mm256_setzero_pd();
165 fiy0 = _mm256_setzero_pd();
166 fiz0 = _mm256_setzero_pd();
168 /* Load parameters for i particles */
169 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
170 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
172 /* Reset potential sums */
173 velecsum = _mm256_setzero_pd();
174 vvdwsum = _mm256_setzero_pd();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
180 /* Get j neighbor index, and coordinate index */
185 j_coord_offsetA = DIM*jnrA;
186 j_coord_offsetB = DIM*jnrB;
187 j_coord_offsetC = DIM*jnrC;
188 j_coord_offsetD = DIM*jnrD;
190 /* load j atom coordinates */
191 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
192 x+j_coord_offsetC,x+j_coord_offsetD,
195 /* Calculate displacement vector */
196 dx00 = _mm256_sub_pd(ix0,jx0);
197 dy00 = _mm256_sub_pd(iy0,jy0);
198 dz00 = _mm256_sub_pd(iz0,jz0);
200 /* Calculate squared distance and things based on it */
201 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
203 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
205 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
207 /* Load parameters for j particles */
208 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
209 charge+jnrC+0,charge+jnrD+0);
210 vdwjidx0A = 2*vdwtype[jnrA+0];
211 vdwjidx0B = 2*vdwtype[jnrB+0];
212 vdwjidx0C = 2*vdwtype[jnrC+0];
213 vdwjidx0D = 2*vdwtype[jnrD+0];
215 /**************************
216 * CALCULATE INTERACTIONS *
217 **************************/
219 if (gmx_mm256_any_lt(rsq00,rcutoff2))
222 /* Compute parameters for interactions between i and j atoms */
223 qq00 = _mm256_mul_pd(iq0,jq0);
224 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
225 vdwioffsetptr0+vdwjidx0B,
226 vdwioffsetptr0+vdwjidx0C,
227 vdwioffsetptr0+vdwjidx0D,
230 /* REACTION-FIELD ELECTROSTATICS */
231 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
232 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
234 /* LENNARD-JONES DISPERSION/REPULSION */
236 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
237 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
238 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
239 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) ,
240 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
241 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
243 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
245 /* Update potential sum for this i atom from the interaction with this j atom. */
246 velec = _mm256_and_pd(velec,cutoff_mask);
247 velecsum = _mm256_add_pd(velecsum,velec);
248 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
249 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
251 fscal = _mm256_add_pd(felec,fvdw);
253 fscal = _mm256_and_pd(fscal,cutoff_mask);
255 /* Calculate temporary vectorial force */
256 tx = _mm256_mul_pd(fscal,dx00);
257 ty = _mm256_mul_pd(fscal,dy00);
258 tz = _mm256_mul_pd(fscal,dz00);
260 /* Update vectorial force */
261 fix0 = _mm256_add_pd(fix0,tx);
262 fiy0 = _mm256_add_pd(fiy0,ty);
263 fiz0 = _mm256_add_pd(fiz0,tz);
265 fjptrA = f+j_coord_offsetA;
266 fjptrB = f+j_coord_offsetB;
267 fjptrC = f+j_coord_offsetC;
268 fjptrD = f+j_coord_offsetD;
269 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
273 /* Inner loop uses 54 flops */
279 /* Get j neighbor index, and coordinate index */
280 jnrlistA = jjnr[jidx];
281 jnrlistB = jjnr[jidx+1];
282 jnrlistC = jjnr[jidx+2];
283 jnrlistD = jjnr[jidx+3];
284 /* Sign of each element will be negative for non-real atoms.
285 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
286 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
288 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
290 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
291 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
292 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
294 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
295 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
296 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
297 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
298 j_coord_offsetA = DIM*jnrA;
299 j_coord_offsetB = DIM*jnrB;
300 j_coord_offsetC = DIM*jnrC;
301 j_coord_offsetD = DIM*jnrD;
303 /* load j atom coordinates */
304 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
305 x+j_coord_offsetC,x+j_coord_offsetD,
308 /* Calculate displacement vector */
309 dx00 = _mm256_sub_pd(ix0,jx0);
310 dy00 = _mm256_sub_pd(iy0,jy0);
311 dz00 = _mm256_sub_pd(iz0,jz0);
313 /* Calculate squared distance and things based on it */
314 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
316 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
318 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
320 /* Load parameters for j particles */
321 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
322 charge+jnrC+0,charge+jnrD+0);
323 vdwjidx0A = 2*vdwtype[jnrA+0];
324 vdwjidx0B = 2*vdwtype[jnrB+0];
325 vdwjidx0C = 2*vdwtype[jnrC+0];
326 vdwjidx0D = 2*vdwtype[jnrD+0];
328 /**************************
329 * CALCULATE INTERACTIONS *
330 **************************/
332 if (gmx_mm256_any_lt(rsq00,rcutoff2))
335 /* Compute parameters for interactions between i and j atoms */
336 qq00 = _mm256_mul_pd(iq0,jq0);
337 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
338 vdwioffsetptr0+vdwjidx0B,
339 vdwioffsetptr0+vdwjidx0C,
340 vdwioffsetptr0+vdwjidx0D,
343 /* REACTION-FIELD ELECTROSTATICS */
344 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
345 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
347 /* LENNARD-JONES DISPERSION/REPULSION */
349 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
350 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
351 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
352 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) ,
353 _mm256_mul_pd( _mm256_sub_pd(vvdw6,_mm256_mul_pd(c6_00,sh_vdw_invrcut6)),one_sixth));
354 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
356 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
358 /* Update potential sum for this i atom from the interaction with this j atom. */
359 velec = _mm256_and_pd(velec,cutoff_mask);
360 velec = _mm256_andnot_pd(dummy_mask,velec);
361 velecsum = _mm256_add_pd(velecsum,velec);
362 vvdw = _mm256_and_pd(vvdw,cutoff_mask);
363 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
364 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
366 fscal = _mm256_add_pd(felec,fvdw);
368 fscal = _mm256_and_pd(fscal,cutoff_mask);
370 fscal = _mm256_andnot_pd(dummy_mask,fscal);
372 /* Calculate temporary vectorial force */
373 tx = _mm256_mul_pd(fscal,dx00);
374 ty = _mm256_mul_pd(fscal,dy00);
375 tz = _mm256_mul_pd(fscal,dz00);
377 /* Update vectorial force */
378 fix0 = _mm256_add_pd(fix0,tx);
379 fiy0 = _mm256_add_pd(fiy0,ty);
380 fiz0 = _mm256_add_pd(fiz0,tz);
382 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
383 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
384 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
385 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
386 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
390 /* Inner loop uses 54 flops */
393 /* End of innermost loop */
395 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
396 f+i_coord_offset,fshift+i_shift_offset);
399 /* Update potential energies */
400 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
401 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
403 /* Increment number of inner iterations */
404 inneriter += j_index_end - j_index_start;
406 /* Outer loop uses 9 flops */
409 /* Increment number of outer iterations */
412 /* Update outer/inner flops */
414 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
417 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_256_double
418 * Electrostatics interaction: ReactionField
419 * VdW interaction: LennardJones
420 * Geometry: Particle-Particle
421 * Calculate force/pot: Force
424 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_avx_256_double
425 (t_nblist * gmx_restrict nlist,
426 rvec * gmx_restrict xx,
427 rvec * gmx_restrict ff,
428 t_forcerec * gmx_restrict fr,
429 t_mdatoms * gmx_restrict mdatoms,
430 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
431 t_nrnb * gmx_restrict nrnb)
433 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
434 * just 0 for non-waters.
435 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
436 * jnr indices corresponding to data put in the four positions in the SIMD register.
438 int i_shift_offset,i_coord_offset,outeriter,inneriter;
439 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
440 int jnrA,jnrB,jnrC,jnrD;
441 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
442 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
443 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
444 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
446 real *shiftvec,*fshift,*x,*f;
447 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
449 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
450 real * vdwioffsetptr0;
451 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
452 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
453 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
454 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
455 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
458 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
461 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
462 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
463 __m256d dummy_mask,cutoff_mask;
464 __m128 tmpmask0,tmpmask1;
465 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
466 __m256d one = _mm256_set1_pd(1.0);
467 __m256d two = _mm256_set1_pd(2.0);
473 jindex = nlist->jindex;
475 shiftidx = nlist->shift;
477 shiftvec = fr->shift_vec[0];
478 fshift = fr->fshift[0];
479 facel = _mm256_set1_pd(fr->epsfac);
480 charge = mdatoms->chargeA;
481 krf = _mm256_set1_pd(fr->ic->k_rf);
482 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
483 crf = _mm256_set1_pd(fr->ic->c_rf);
484 nvdwtype = fr->ntype;
486 vdwtype = mdatoms->typeA;
488 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
489 rcutoff_scalar = fr->rcoulomb;
490 rcutoff = _mm256_set1_pd(rcutoff_scalar);
491 rcutoff2 = _mm256_mul_pd(rcutoff,rcutoff);
493 sh_vdw_invrcut6 = _mm256_set1_pd(fr->ic->sh_invrc6);
494 rvdw = _mm256_set1_pd(fr->rvdw);
496 /* Avoid stupid compiler warnings */
497 jnrA = jnrB = jnrC = jnrD = 0;
506 for(iidx=0;iidx<4*DIM;iidx++)
511 /* Start outer loop over neighborlists */
512 for(iidx=0; iidx<nri; iidx++)
514 /* Load shift vector for this list */
515 i_shift_offset = DIM*shiftidx[iidx];
517 /* Load limits for loop over neighbors */
518 j_index_start = jindex[iidx];
519 j_index_end = jindex[iidx+1];
521 /* Get outer coordinate index */
523 i_coord_offset = DIM*inr;
525 /* Load i particle coords and add shift vector */
526 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
528 fix0 = _mm256_setzero_pd();
529 fiy0 = _mm256_setzero_pd();
530 fiz0 = _mm256_setzero_pd();
532 /* Load parameters for i particles */
533 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
534 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
536 /* Start inner kernel loop */
537 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
540 /* Get j neighbor index, and coordinate index */
545 j_coord_offsetA = DIM*jnrA;
546 j_coord_offsetB = DIM*jnrB;
547 j_coord_offsetC = DIM*jnrC;
548 j_coord_offsetD = DIM*jnrD;
550 /* load j atom coordinates */
551 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
552 x+j_coord_offsetC,x+j_coord_offsetD,
555 /* Calculate displacement vector */
556 dx00 = _mm256_sub_pd(ix0,jx0);
557 dy00 = _mm256_sub_pd(iy0,jy0);
558 dz00 = _mm256_sub_pd(iz0,jz0);
560 /* Calculate squared distance and things based on it */
561 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
563 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
565 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
567 /* Load parameters for j particles */
568 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
569 charge+jnrC+0,charge+jnrD+0);
570 vdwjidx0A = 2*vdwtype[jnrA+0];
571 vdwjidx0B = 2*vdwtype[jnrB+0];
572 vdwjidx0C = 2*vdwtype[jnrC+0];
573 vdwjidx0D = 2*vdwtype[jnrD+0];
575 /**************************
576 * CALCULATE INTERACTIONS *
577 **************************/
579 if (gmx_mm256_any_lt(rsq00,rcutoff2))
582 /* Compute parameters for interactions between i and j atoms */
583 qq00 = _mm256_mul_pd(iq0,jq0);
584 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
585 vdwioffsetptr0+vdwjidx0B,
586 vdwioffsetptr0+vdwjidx0C,
587 vdwioffsetptr0+vdwjidx0D,
590 /* REACTION-FIELD ELECTROSTATICS */
591 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
593 /* LENNARD-JONES DISPERSION/REPULSION */
595 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
596 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
598 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
600 fscal = _mm256_add_pd(felec,fvdw);
602 fscal = _mm256_and_pd(fscal,cutoff_mask);
604 /* Calculate temporary vectorial force */
605 tx = _mm256_mul_pd(fscal,dx00);
606 ty = _mm256_mul_pd(fscal,dy00);
607 tz = _mm256_mul_pd(fscal,dz00);
609 /* Update vectorial force */
610 fix0 = _mm256_add_pd(fix0,tx);
611 fiy0 = _mm256_add_pd(fiy0,ty);
612 fiz0 = _mm256_add_pd(fiz0,tz);
614 fjptrA = f+j_coord_offsetA;
615 fjptrB = f+j_coord_offsetB;
616 fjptrC = f+j_coord_offsetC;
617 fjptrD = f+j_coord_offsetD;
618 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
622 /* Inner loop uses 37 flops */
628 /* Get j neighbor index, and coordinate index */
629 jnrlistA = jjnr[jidx];
630 jnrlistB = jjnr[jidx+1];
631 jnrlistC = jjnr[jidx+2];
632 jnrlistD = jjnr[jidx+3];
633 /* Sign of each element will be negative for non-real atoms.
634 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
635 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
637 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
639 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
640 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
641 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
643 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
644 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
645 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
646 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
647 j_coord_offsetA = DIM*jnrA;
648 j_coord_offsetB = DIM*jnrB;
649 j_coord_offsetC = DIM*jnrC;
650 j_coord_offsetD = DIM*jnrD;
652 /* load j atom coordinates */
653 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
654 x+j_coord_offsetC,x+j_coord_offsetD,
657 /* Calculate displacement vector */
658 dx00 = _mm256_sub_pd(ix0,jx0);
659 dy00 = _mm256_sub_pd(iy0,jy0);
660 dz00 = _mm256_sub_pd(iz0,jz0);
662 /* Calculate squared distance and things based on it */
663 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
665 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
667 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
669 /* Load parameters for j particles */
670 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
671 charge+jnrC+0,charge+jnrD+0);
672 vdwjidx0A = 2*vdwtype[jnrA+0];
673 vdwjidx0B = 2*vdwtype[jnrB+0];
674 vdwjidx0C = 2*vdwtype[jnrC+0];
675 vdwjidx0D = 2*vdwtype[jnrD+0];
677 /**************************
678 * CALCULATE INTERACTIONS *
679 **************************/
681 if (gmx_mm256_any_lt(rsq00,rcutoff2))
684 /* Compute parameters for interactions between i and j atoms */
685 qq00 = _mm256_mul_pd(iq0,jq0);
686 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
687 vdwioffsetptr0+vdwjidx0B,
688 vdwioffsetptr0+vdwjidx0C,
689 vdwioffsetptr0+vdwjidx0D,
692 /* REACTION-FIELD ELECTROSTATICS */
693 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
695 /* LENNARD-JONES DISPERSION/REPULSION */
697 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
698 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
700 cutoff_mask = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
702 fscal = _mm256_add_pd(felec,fvdw);
704 fscal = _mm256_and_pd(fscal,cutoff_mask);
706 fscal = _mm256_andnot_pd(dummy_mask,fscal);
708 /* Calculate temporary vectorial force */
709 tx = _mm256_mul_pd(fscal,dx00);
710 ty = _mm256_mul_pd(fscal,dy00);
711 tz = _mm256_mul_pd(fscal,dz00);
713 /* Update vectorial force */
714 fix0 = _mm256_add_pd(fix0,tx);
715 fiy0 = _mm256_add_pd(fiy0,ty);
716 fiz0 = _mm256_add_pd(fiz0,tz);
718 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
719 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
720 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
721 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
722 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
726 /* Inner loop uses 37 flops */
729 /* End of innermost loop */
731 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
732 f+i_coord_offset,fshift+i_shift_offset);
734 /* Increment number of inner iterations */
735 inneriter += j_index_end - j_index_start;
737 /* Outer loop uses 7 flops */
740 /* Increment number of outer iterations */
743 /* Update outer/inner flops */
745 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);