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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 "types/simple.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_ElecRF_VdwLJ_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_ElecRF_VdwLJ_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 /* Avoid stupid compiler warnings */
125 jnrA = jnrB = jnrC = jnrD = 0;
134 for(iidx=0;iidx<4*DIM;iidx++)
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
156 fix0 = _mm256_setzero_pd();
157 fiy0 = _mm256_setzero_pd();
158 fiz0 = _mm256_setzero_pd();
160 /* Load parameters for i particles */
161 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
162 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
164 /* Reset potential sums */
165 velecsum = _mm256_setzero_pd();
166 vvdwsum = _mm256_setzero_pd();
168 /* Start inner kernel loop */
169 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
172 /* Get j neighbor index, and coordinate index */
177 j_coord_offsetA = DIM*jnrA;
178 j_coord_offsetB = DIM*jnrB;
179 j_coord_offsetC = DIM*jnrC;
180 j_coord_offsetD = DIM*jnrD;
182 /* load j atom coordinates */
183 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
184 x+j_coord_offsetC,x+j_coord_offsetD,
187 /* Calculate displacement vector */
188 dx00 = _mm256_sub_pd(ix0,jx0);
189 dy00 = _mm256_sub_pd(iy0,jy0);
190 dz00 = _mm256_sub_pd(iz0,jz0);
192 /* Calculate squared distance and things based on it */
193 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
195 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
197 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
199 /* Load parameters for j particles */
200 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
201 charge+jnrC+0,charge+jnrD+0);
202 vdwjidx0A = 2*vdwtype[jnrA+0];
203 vdwjidx0B = 2*vdwtype[jnrB+0];
204 vdwjidx0C = 2*vdwtype[jnrC+0];
205 vdwjidx0D = 2*vdwtype[jnrD+0];
207 /**************************
208 * CALCULATE INTERACTIONS *
209 **************************/
211 /* Compute parameters for interactions between i and j atoms */
212 qq00 = _mm256_mul_pd(iq0,jq0);
213 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
214 vdwioffsetptr0+vdwjidx0B,
215 vdwioffsetptr0+vdwjidx0C,
216 vdwioffsetptr0+vdwjidx0D,
219 /* REACTION-FIELD ELECTROSTATICS */
220 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
221 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
223 /* LENNARD-JONES DISPERSION/REPULSION */
225 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
226 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
227 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
228 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
229 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
231 /* Update potential sum for this i atom from the interaction with this j atom. */
232 velecsum = _mm256_add_pd(velecsum,velec);
233 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
235 fscal = _mm256_add_pd(felec,fvdw);
237 /* Calculate temporary vectorial force */
238 tx = _mm256_mul_pd(fscal,dx00);
239 ty = _mm256_mul_pd(fscal,dy00);
240 tz = _mm256_mul_pd(fscal,dz00);
242 /* Update vectorial force */
243 fix0 = _mm256_add_pd(fix0,tx);
244 fiy0 = _mm256_add_pd(fiy0,ty);
245 fiz0 = _mm256_add_pd(fiz0,tz);
247 fjptrA = f+j_coord_offsetA;
248 fjptrB = f+j_coord_offsetB;
249 fjptrC = f+j_coord_offsetC;
250 fjptrD = f+j_coord_offsetD;
251 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
253 /* Inner loop uses 44 flops */
259 /* Get j neighbor index, and coordinate index */
260 jnrlistA = jjnr[jidx];
261 jnrlistB = jjnr[jidx+1];
262 jnrlistC = jjnr[jidx+2];
263 jnrlistD = jjnr[jidx+3];
264 /* Sign of each element will be negative for non-real atoms.
265 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
266 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
268 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
270 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
271 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
272 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
274 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
275 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
276 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
277 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
278 j_coord_offsetA = DIM*jnrA;
279 j_coord_offsetB = DIM*jnrB;
280 j_coord_offsetC = DIM*jnrC;
281 j_coord_offsetD = DIM*jnrD;
283 /* load j atom coordinates */
284 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
285 x+j_coord_offsetC,x+j_coord_offsetD,
288 /* Calculate displacement vector */
289 dx00 = _mm256_sub_pd(ix0,jx0);
290 dy00 = _mm256_sub_pd(iy0,jy0);
291 dz00 = _mm256_sub_pd(iz0,jz0);
293 /* Calculate squared distance and things based on it */
294 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
296 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
298 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
300 /* Load parameters for j particles */
301 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
302 charge+jnrC+0,charge+jnrD+0);
303 vdwjidx0A = 2*vdwtype[jnrA+0];
304 vdwjidx0B = 2*vdwtype[jnrB+0];
305 vdwjidx0C = 2*vdwtype[jnrC+0];
306 vdwjidx0D = 2*vdwtype[jnrD+0];
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 /* Compute parameters for interactions between i and j atoms */
313 qq00 = _mm256_mul_pd(iq0,jq0);
314 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
315 vdwioffsetptr0+vdwjidx0B,
316 vdwioffsetptr0+vdwjidx0C,
317 vdwioffsetptr0+vdwjidx0D,
320 /* REACTION-FIELD ELECTROSTATICS */
321 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
322 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
324 /* LENNARD-JONES DISPERSION/REPULSION */
326 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
327 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
328 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
329 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
330 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velec = _mm256_andnot_pd(dummy_mask,velec);
334 velecsum = _mm256_add_pd(velecsum,velec);
335 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
336 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
338 fscal = _mm256_add_pd(felec,fvdw);
340 fscal = _mm256_andnot_pd(dummy_mask,fscal);
342 /* Calculate temporary vectorial force */
343 tx = _mm256_mul_pd(fscal,dx00);
344 ty = _mm256_mul_pd(fscal,dy00);
345 tz = _mm256_mul_pd(fscal,dz00);
347 /* Update vectorial force */
348 fix0 = _mm256_add_pd(fix0,tx);
349 fiy0 = _mm256_add_pd(fiy0,ty);
350 fiz0 = _mm256_add_pd(fiz0,tz);
352 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
353 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
354 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
355 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
356 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
358 /* Inner loop uses 44 flops */
361 /* End of innermost loop */
363 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
364 f+i_coord_offset,fshift+i_shift_offset);
367 /* Update potential energies */
368 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
369 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
371 /* Increment number of inner iterations */
372 inneriter += j_index_end - j_index_start;
374 /* Outer loop uses 9 flops */
377 /* Increment number of outer iterations */
380 /* Update outer/inner flops */
382 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*44);
385 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_256_double
386 * Electrostatics interaction: ReactionField
387 * VdW interaction: LennardJones
388 * Geometry: Particle-Particle
389 * Calculate force/pot: Force
392 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_256_double
393 (t_nblist * gmx_restrict nlist,
394 rvec * gmx_restrict xx,
395 rvec * gmx_restrict ff,
396 t_forcerec * gmx_restrict fr,
397 t_mdatoms * gmx_restrict mdatoms,
398 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
399 t_nrnb * gmx_restrict nrnb)
401 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
402 * just 0 for non-waters.
403 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
404 * jnr indices corresponding to data put in the four positions in the SIMD register.
406 int i_shift_offset,i_coord_offset,outeriter,inneriter;
407 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
408 int jnrA,jnrB,jnrC,jnrD;
409 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
410 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
411 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
412 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
414 real *shiftvec,*fshift,*x,*f;
415 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
417 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
418 real * vdwioffsetptr0;
419 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
420 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
421 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
422 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
423 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
426 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
429 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
430 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
431 __m256d dummy_mask,cutoff_mask;
432 __m128 tmpmask0,tmpmask1;
433 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
434 __m256d one = _mm256_set1_pd(1.0);
435 __m256d two = _mm256_set1_pd(2.0);
441 jindex = nlist->jindex;
443 shiftidx = nlist->shift;
445 shiftvec = fr->shift_vec[0];
446 fshift = fr->fshift[0];
447 facel = _mm256_set1_pd(fr->epsfac);
448 charge = mdatoms->chargeA;
449 krf = _mm256_set1_pd(fr->ic->k_rf);
450 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
451 crf = _mm256_set1_pd(fr->ic->c_rf);
452 nvdwtype = fr->ntype;
454 vdwtype = mdatoms->typeA;
456 /* Avoid stupid compiler warnings */
457 jnrA = jnrB = jnrC = jnrD = 0;
466 for(iidx=0;iidx<4*DIM;iidx++)
471 /* Start outer loop over neighborlists */
472 for(iidx=0; iidx<nri; iidx++)
474 /* Load shift vector for this list */
475 i_shift_offset = DIM*shiftidx[iidx];
477 /* Load limits for loop over neighbors */
478 j_index_start = jindex[iidx];
479 j_index_end = jindex[iidx+1];
481 /* Get outer coordinate index */
483 i_coord_offset = DIM*inr;
485 /* Load i particle coords and add shift vector */
486 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
488 fix0 = _mm256_setzero_pd();
489 fiy0 = _mm256_setzero_pd();
490 fiz0 = _mm256_setzero_pd();
492 /* Load parameters for i particles */
493 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
494 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
496 /* Start inner kernel loop */
497 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
500 /* Get j neighbor index, and coordinate index */
505 j_coord_offsetA = DIM*jnrA;
506 j_coord_offsetB = DIM*jnrB;
507 j_coord_offsetC = DIM*jnrC;
508 j_coord_offsetD = DIM*jnrD;
510 /* load j atom coordinates */
511 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
512 x+j_coord_offsetC,x+j_coord_offsetD,
515 /* Calculate displacement vector */
516 dx00 = _mm256_sub_pd(ix0,jx0);
517 dy00 = _mm256_sub_pd(iy0,jy0);
518 dz00 = _mm256_sub_pd(iz0,jz0);
520 /* Calculate squared distance and things based on it */
521 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
523 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
525 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
527 /* Load parameters for j particles */
528 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
529 charge+jnrC+0,charge+jnrD+0);
530 vdwjidx0A = 2*vdwtype[jnrA+0];
531 vdwjidx0B = 2*vdwtype[jnrB+0];
532 vdwjidx0C = 2*vdwtype[jnrC+0];
533 vdwjidx0D = 2*vdwtype[jnrD+0];
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 /* Compute parameters for interactions between i and j atoms */
540 qq00 = _mm256_mul_pd(iq0,jq0);
541 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
542 vdwioffsetptr0+vdwjidx0B,
543 vdwioffsetptr0+vdwjidx0C,
544 vdwioffsetptr0+vdwjidx0D,
547 /* REACTION-FIELD ELECTROSTATICS */
548 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
550 /* LENNARD-JONES DISPERSION/REPULSION */
552 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
553 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
555 fscal = _mm256_add_pd(felec,fvdw);
557 /* Calculate temporary vectorial force */
558 tx = _mm256_mul_pd(fscal,dx00);
559 ty = _mm256_mul_pd(fscal,dy00);
560 tz = _mm256_mul_pd(fscal,dz00);
562 /* Update vectorial force */
563 fix0 = _mm256_add_pd(fix0,tx);
564 fiy0 = _mm256_add_pd(fiy0,ty);
565 fiz0 = _mm256_add_pd(fiz0,tz);
567 fjptrA = f+j_coord_offsetA;
568 fjptrB = f+j_coord_offsetB;
569 fjptrC = f+j_coord_offsetC;
570 fjptrD = f+j_coord_offsetD;
571 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
573 /* Inner loop uses 34 flops */
579 /* Get j neighbor index, and coordinate index */
580 jnrlistA = jjnr[jidx];
581 jnrlistB = jjnr[jidx+1];
582 jnrlistC = jjnr[jidx+2];
583 jnrlistD = jjnr[jidx+3];
584 /* Sign of each element will be negative for non-real atoms.
585 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
586 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
588 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
590 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
591 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
592 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
594 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
595 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
596 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
597 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
598 j_coord_offsetA = DIM*jnrA;
599 j_coord_offsetB = DIM*jnrB;
600 j_coord_offsetC = DIM*jnrC;
601 j_coord_offsetD = DIM*jnrD;
603 /* load j atom coordinates */
604 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
605 x+j_coord_offsetC,x+j_coord_offsetD,
608 /* Calculate displacement vector */
609 dx00 = _mm256_sub_pd(ix0,jx0);
610 dy00 = _mm256_sub_pd(iy0,jy0);
611 dz00 = _mm256_sub_pd(iz0,jz0);
613 /* Calculate squared distance and things based on it */
614 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
616 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
618 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
620 /* Load parameters for j particles */
621 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
622 charge+jnrC+0,charge+jnrD+0);
623 vdwjidx0A = 2*vdwtype[jnrA+0];
624 vdwjidx0B = 2*vdwtype[jnrB+0];
625 vdwjidx0C = 2*vdwtype[jnrC+0];
626 vdwjidx0D = 2*vdwtype[jnrD+0];
628 /**************************
629 * CALCULATE INTERACTIONS *
630 **************************/
632 /* Compute parameters for interactions between i and j atoms */
633 qq00 = _mm256_mul_pd(iq0,jq0);
634 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
635 vdwioffsetptr0+vdwjidx0B,
636 vdwioffsetptr0+vdwjidx0C,
637 vdwioffsetptr0+vdwjidx0D,
640 /* REACTION-FIELD ELECTROSTATICS */
641 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
643 /* LENNARD-JONES DISPERSION/REPULSION */
645 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
646 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
648 fscal = _mm256_add_pd(felec,fvdw);
650 fscal = _mm256_andnot_pd(dummy_mask,fscal);
652 /* Calculate temporary vectorial force */
653 tx = _mm256_mul_pd(fscal,dx00);
654 ty = _mm256_mul_pd(fscal,dy00);
655 tz = _mm256_mul_pd(fscal,dz00);
657 /* Update vectorial force */
658 fix0 = _mm256_add_pd(fix0,tx);
659 fiy0 = _mm256_add_pd(fiy0,ty);
660 fiz0 = _mm256_add_pd(fiz0,tz);
662 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
663 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
664 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
665 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
666 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
668 /* Inner loop uses 34 flops */
671 /* End of innermost loop */
673 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
674 f+i_coord_offset,fshift+i_shift_offset);
676 /* Increment number of inner iterations */
677 inneriter += j_index_end - j_index_start;
679 /* Outer loop uses 7 flops */
682 /* Increment number of outer iterations */
685 /* Update outer/inner flops */
687 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);