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36 * Note: this file was generated by the GROMACS avx_256_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_avx_256_double.h"
48 #include "kernelutil_x86_avx_256_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_avx_256_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int jnrA,jnrB,jnrC,jnrD;
75 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
77 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
83 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 real * vdwioffsetptr0;
85 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
87 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
92 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
95 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
96 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
97 __m256d dummy_mask,cutoff_mask;
98 __m128 tmpmask0,tmpmask1;
99 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
100 __m256d one = _mm256_set1_pd(1.0);
101 __m256d two = _mm256_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm256_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
115 krf = _mm256_set1_pd(fr->ic->k_rf);
116 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
117 crf = _mm256_set1_pd(fr->ic->c_rf);
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = 0;
132 for(iidx=0;iidx<4*DIM;iidx++)
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _mm256_setzero_pd();
155 fiy0 = _mm256_setzero_pd();
156 fiz0 = _mm256_setzero_pd();
158 /* Load parameters for i particles */
159 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
160 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
162 /* Reset potential sums */
163 velecsum = _mm256_setzero_pd();
164 vvdwsum = _mm256_setzero_pd();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
170 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
177 j_coord_offsetC = DIM*jnrC;
178 j_coord_offsetD = DIM*jnrD;
180 /* load j atom coordinates */
181 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
182 x+j_coord_offsetC,x+j_coord_offsetD,
185 /* Calculate displacement vector */
186 dx00 = _mm256_sub_pd(ix0,jx0);
187 dy00 = _mm256_sub_pd(iy0,jy0);
188 dz00 = _mm256_sub_pd(iz0,jz0);
190 /* Calculate squared distance and things based on it */
191 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
193 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
195 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
197 /* Load parameters for j particles */
198 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
199 charge+jnrC+0,charge+jnrD+0);
200 vdwjidx0A = 2*vdwtype[jnrA+0];
201 vdwjidx0B = 2*vdwtype[jnrB+0];
202 vdwjidx0C = 2*vdwtype[jnrC+0];
203 vdwjidx0D = 2*vdwtype[jnrD+0];
205 /**************************
206 * CALCULATE INTERACTIONS *
207 **************************/
209 /* Compute parameters for interactions between i and j atoms */
210 qq00 = _mm256_mul_pd(iq0,jq0);
211 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
212 vdwioffsetptr0+vdwjidx0B,
213 vdwioffsetptr0+vdwjidx0C,
214 vdwioffsetptr0+vdwjidx0D,
217 /* REACTION-FIELD ELECTROSTATICS */
218 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
219 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
221 /* LENNARD-JONES DISPERSION/REPULSION */
223 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
224 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
225 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
226 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
227 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
229 /* Update potential sum for this i atom from the interaction with this j atom. */
230 velecsum = _mm256_add_pd(velecsum,velec);
231 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
233 fscal = _mm256_add_pd(felec,fvdw);
235 /* Calculate temporary vectorial force */
236 tx = _mm256_mul_pd(fscal,dx00);
237 ty = _mm256_mul_pd(fscal,dy00);
238 tz = _mm256_mul_pd(fscal,dz00);
240 /* Update vectorial force */
241 fix0 = _mm256_add_pd(fix0,tx);
242 fiy0 = _mm256_add_pd(fiy0,ty);
243 fiz0 = _mm256_add_pd(fiz0,tz);
245 fjptrA = f+j_coord_offsetA;
246 fjptrB = f+j_coord_offsetB;
247 fjptrC = f+j_coord_offsetC;
248 fjptrD = f+j_coord_offsetD;
249 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
251 /* Inner loop uses 44 flops */
257 /* Get j neighbor index, and coordinate index */
258 jnrlistA = jjnr[jidx];
259 jnrlistB = jjnr[jidx+1];
260 jnrlistC = jjnr[jidx+2];
261 jnrlistD = jjnr[jidx+3];
262 /* Sign of each element will be negative for non-real atoms.
263 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
264 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
266 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
268 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
269 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
270 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
272 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
273 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
274 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
275 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
276 j_coord_offsetA = DIM*jnrA;
277 j_coord_offsetB = DIM*jnrB;
278 j_coord_offsetC = DIM*jnrC;
279 j_coord_offsetD = DIM*jnrD;
281 /* load j atom coordinates */
282 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
283 x+j_coord_offsetC,x+j_coord_offsetD,
286 /* Calculate displacement vector */
287 dx00 = _mm256_sub_pd(ix0,jx0);
288 dy00 = _mm256_sub_pd(iy0,jy0);
289 dz00 = _mm256_sub_pd(iz0,jz0);
291 /* Calculate squared distance and things based on it */
292 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
294 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
296 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
298 /* Load parameters for j particles */
299 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
300 charge+jnrC+0,charge+jnrD+0);
301 vdwjidx0A = 2*vdwtype[jnrA+0];
302 vdwjidx0B = 2*vdwtype[jnrB+0];
303 vdwjidx0C = 2*vdwtype[jnrC+0];
304 vdwjidx0D = 2*vdwtype[jnrD+0];
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 /* Compute parameters for interactions between i and j atoms */
311 qq00 = _mm256_mul_pd(iq0,jq0);
312 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
313 vdwioffsetptr0+vdwjidx0B,
314 vdwioffsetptr0+vdwjidx0C,
315 vdwioffsetptr0+vdwjidx0D,
318 /* REACTION-FIELD ELECTROSTATICS */
319 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
320 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
322 /* LENNARD-JONES DISPERSION/REPULSION */
324 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
325 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
326 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
327 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
328 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
330 /* Update potential sum for this i atom from the interaction with this j atom. */
331 velec = _mm256_andnot_pd(dummy_mask,velec);
332 velecsum = _mm256_add_pd(velecsum,velec);
333 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
334 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
336 fscal = _mm256_add_pd(felec,fvdw);
338 fscal = _mm256_andnot_pd(dummy_mask,fscal);
340 /* Calculate temporary vectorial force */
341 tx = _mm256_mul_pd(fscal,dx00);
342 ty = _mm256_mul_pd(fscal,dy00);
343 tz = _mm256_mul_pd(fscal,dz00);
345 /* Update vectorial force */
346 fix0 = _mm256_add_pd(fix0,tx);
347 fiy0 = _mm256_add_pd(fiy0,ty);
348 fiz0 = _mm256_add_pd(fiz0,tz);
350 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
351 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
352 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
353 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
354 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
356 /* Inner loop uses 44 flops */
359 /* End of innermost loop */
361 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
362 f+i_coord_offset,fshift+i_shift_offset);
365 /* Update potential energies */
366 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
367 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
369 /* Increment number of inner iterations */
370 inneriter += j_index_end - j_index_start;
372 /* Outer loop uses 9 flops */
375 /* Increment number of outer iterations */
378 /* Update outer/inner flops */
380 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*44);
383 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_256_double
384 * Electrostatics interaction: ReactionField
385 * VdW interaction: LennardJones
386 * Geometry: Particle-Particle
387 * Calculate force/pot: Force
390 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_256_double
391 (t_nblist * gmx_restrict nlist,
392 rvec * gmx_restrict xx,
393 rvec * gmx_restrict ff,
394 t_forcerec * gmx_restrict fr,
395 t_mdatoms * gmx_restrict mdatoms,
396 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
397 t_nrnb * gmx_restrict nrnb)
399 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
400 * just 0 for non-waters.
401 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
402 * jnr indices corresponding to data put in the four positions in the SIMD register.
404 int i_shift_offset,i_coord_offset,outeriter,inneriter;
405 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
406 int jnrA,jnrB,jnrC,jnrD;
407 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
408 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
409 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
410 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
412 real *shiftvec,*fshift,*x,*f;
413 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
415 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
416 real * vdwioffsetptr0;
417 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
418 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
419 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
420 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
421 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
424 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
427 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
428 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
429 __m256d dummy_mask,cutoff_mask;
430 __m128 tmpmask0,tmpmask1;
431 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
432 __m256d one = _mm256_set1_pd(1.0);
433 __m256d two = _mm256_set1_pd(2.0);
439 jindex = nlist->jindex;
441 shiftidx = nlist->shift;
443 shiftvec = fr->shift_vec[0];
444 fshift = fr->fshift[0];
445 facel = _mm256_set1_pd(fr->epsfac);
446 charge = mdatoms->chargeA;
447 krf = _mm256_set1_pd(fr->ic->k_rf);
448 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
449 crf = _mm256_set1_pd(fr->ic->c_rf);
450 nvdwtype = fr->ntype;
452 vdwtype = mdatoms->typeA;
454 /* Avoid stupid compiler warnings */
455 jnrA = jnrB = jnrC = jnrD = 0;
464 for(iidx=0;iidx<4*DIM;iidx++)
469 /* Start outer loop over neighborlists */
470 for(iidx=0; iidx<nri; iidx++)
472 /* Load shift vector for this list */
473 i_shift_offset = DIM*shiftidx[iidx];
475 /* Load limits for loop over neighbors */
476 j_index_start = jindex[iidx];
477 j_index_end = jindex[iidx+1];
479 /* Get outer coordinate index */
481 i_coord_offset = DIM*inr;
483 /* Load i particle coords and add shift vector */
484 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
486 fix0 = _mm256_setzero_pd();
487 fiy0 = _mm256_setzero_pd();
488 fiz0 = _mm256_setzero_pd();
490 /* Load parameters for i particles */
491 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
492 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
494 /* Start inner kernel loop */
495 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
498 /* Get j neighbor index, and coordinate index */
503 j_coord_offsetA = DIM*jnrA;
504 j_coord_offsetB = DIM*jnrB;
505 j_coord_offsetC = DIM*jnrC;
506 j_coord_offsetD = DIM*jnrD;
508 /* load j atom coordinates */
509 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
510 x+j_coord_offsetC,x+j_coord_offsetD,
513 /* Calculate displacement vector */
514 dx00 = _mm256_sub_pd(ix0,jx0);
515 dy00 = _mm256_sub_pd(iy0,jy0);
516 dz00 = _mm256_sub_pd(iz0,jz0);
518 /* Calculate squared distance and things based on it */
519 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
521 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
523 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
525 /* Load parameters for j particles */
526 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
527 charge+jnrC+0,charge+jnrD+0);
528 vdwjidx0A = 2*vdwtype[jnrA+0];
529 vdwjidx0B = 2*vdwtype[jnrB+0];
530 vdwjidx0C = 2*vdwtype[jnrC+0];
531 vdwjidx0D = 2*vdwtype[jnrD+0];
533 /**************************
534 * CALCULATE INTERACTIONS *
535 **************************/
537 /* Compute parameters for interactions between i and j atoms */
538 qq00 = _mm256_mul_pd(iq0,jq0);
539 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
540 vdwioffsetptr0+vdwjidx0B,
541 vdwioffsetptr0+vdwjidx0C,
542 vdwioffsetptr0+vdwjidx0D,
545 /* REACTION-FIELD ELECTROSTATICS */
546 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
548 /* LENNARD-JONES DISPERSION/REPULSION */
550 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
551 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
553 fscal = _mm256_add_pd(felec,fvdw);
555 /* Calculate temporary vectorial force */
556 tx = _mm256_mul_pd(fscal,dx00);
557 ty = _mm256_mul_pd(fscal,dy00);
558 tz = _mm256_mul_pd(fscal,dz00);
560 /* Update vectorial force */
561 fix0 = _mm256_add_pd(fix0,tx);
562 fiy0 = _mm256_add_pd(fiy0,ty);
563 fiz0 = _mm256_add_pd(fiz0,tz);
565 fjptrA = f+j_coord_offsetA;
566 fjptrB = f+j_coord_offsetB;
567 fjptrC = f+j_coord_offsetC;
568 fjptrD = f+j_coord_offsetD;
569 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
571 /* Inner loop uses 34 flops */
577 /* Get j neighbor index, and coordinate index */
578 jnrlistA = jjnr[jidx];
579 jnrlistB = jjnr[jidx+1];
580 jnrlistC = jjnr[jidx+2];
581 jnrlistD = jjnr[jidx+3];
582 /* Sign of each element will be negative for non-real atoms.
583 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
584 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
586 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
588 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
589 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
590 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
592 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
593 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
594 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
595 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
596 j_coord_offsetA = DIM*jnrA;
597 j_coord_offsetB = DIM*jnrB;
598 j_coord_offsetC = DIM*jnrC;
599 j_coord_offsetD = DIM*jnrD;
601 /* load j atom coordinates */
602 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
603 x+j_coord_offsetC,x+j_coord_offsetD,
606 /* Calculate displacement vector */
607 dx00 = _mm256_sub_pd(ix0,jx0);
608 dy00 = _mm256_sub_pd(iy0,jy0);
609 dz00 = _mm256_sub_pd(iz0,jz0);
611 /* Calculate squared distance and things based on it */
612 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
614 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
616 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
618 /* Load parameters for j particles */
619 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
620 charge+jnrC+0,charge+jnrD+0);
621 vdwjidx0A = 2*vdwtype[jnrA+0];
622 vdwjidx0B = 2*vdwtype[jnrB+0];
623 vdwjidx0C = 2*vdwtype[jnrC+0];
624 vdwjidx0D = 2*vdwtype[jnrD+0];
626 /**************************
627 * CALCULATE INTERACTIONS *
628 **************************/
630 /* Compute parameters for interactions between i and j atoms */
631 qq00 = _mm256_mul_pd(iq0,jq0);
632 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
633 vdwioffsetptr0+vdwjidx0B,
634 vdwioffsetptr0+vdwjidx0C,
635 vdwioffsetptr0+vdwjidx0D,
638 /* REACTION-FIELD ELECTROSTATICS */
639 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
641 /* LENNARD-JONES DISPERSION/REPULSION */
643 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
644 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
646 fscal = _mm256_add_pd(felec,fvdw);
648 fscal = _mm256_andnot_pd(dummy_mask,fscal);
650 /* Calculate temporary vectorial force */
651 tx = _mm256_mul_pd(fscal,dx00);
652 ty = _mm256_mul_pd(fscal,dy00);
653 tz = _mm256_mul_pd(fscal,dz00);
655 /* Update vectorial force */
656 fix0 = _mm256_add_pd(fix0,tx);
657 fiy0 = _mm256_add_pd(fiy0,ty);
658 fiz0 = _mm256_add_pd(fiz0,tz);
660 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
661 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
662 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
663 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
664 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
666 /* Inner loop uses 34 flops */
669 /* End of innermost loop */
671 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
672 f+i_coord_offset,fshift+i_shift_offset);
674 /* Increment number of inner iterations */
675 inneriter += j_index_end - j_index_start;
677 /* Outer loop uses 7 flops */
680 /* Increment number of outer iterations */
683 /* Update outer/inner flops */
685 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);