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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_ElecCSTab_VdwLJ_GeomP1P1_VF_avx_256_double
52 * Electrostatics interaction: CubicSplineTable
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCSTab_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);
98 __m128i ifour = _mm_set1_epi32(4);
99 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
101 __m256d dummy_mask,cutoff_mask;
102 __m128 tmpmask0,tmpmask1;
103 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
104 __m256d one = _mm256_set1_pd(1.0);
105 __m256d two = _mm256_set1_pd(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm256_set1_pd(fr->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_elec->data;
124 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
126 /* Avoid stupid compiler warnings */
127 jnrA = jnrB = jnrC = jnrD = 0;
136 for(iidx=0;iidx<4*DIM;iidx++)
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
158 fix0 = _mm256_setzero_pd();
159 fiy0 = _mm256_setzero_pd();
160 fiz0 = _mm256_setzero_pd();
162 /* Load parameters for i particles */
163 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
164 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
166 /* Reset potential sums */
167 velecsum = _mm256_setzero_pd();
168 vvdwsum = _mm256_setzero_pd();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
174 /* Get j neighbor index, and coordinate index */
179 j_coord_offsetA = DIM*jnrA;
180 j_coord_offsetB = DIM*jnrB;
181 j_coord_offsetC = DIM*jnrC;
182 j_coord_offsetD = DIM*jnrD;
184 /* load j atom coordinates */
185 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
186 x+j_coord_offsetC,x+j_coord_offsetD,
189 /* Calculate displacement vector */
190 dx00 = _mm256_sub_pd(ix0,jx0);
191 dy00 = _mm256_sub_pd(iy0,jy0);
192 dz00 = _mm256_sub_pd(iz0,jz0);
194 /* Calculate squared distance and things based on it */
195 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
197 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
199 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
201 /* Load parameters for j particles */
202 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
203 charge+jnrC+0,charge+jnrD+0);
204 vdwjidx0A = 2*vdwtype[jnrA+0];
205 vdwjidx0B = 2*vdwtype[jnrB+0];
206 vdwjidx0C = 2*vdwtype[jnrC+0];
207 vdwjidx0D = 2*vdwtype[jnrD+0];
209 /**************************
210 * CALCULATE INTERACTIONS *
211 **************************/
213 r00 = _mm256_mul_pd(rsq00,rinv00);
215 /* Compute parameters for interactions between i and j atoms */
216 qq00 = _mm256_mul_pd(iq0,jq0);
217 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
218 vdwioffsetptr0+vdwjidx0B,
219 vdwioffsetptr0+vdwjidx0C,
220 vdwioffsetptr0+vdwjidx0D,
223 /* Calculate table index by multiplying r with table scale and truncate to integer */
224 rt = _mm256_mul_pd(r00,vftabscale);
225 vfitab = _mm256_cvttpd_epi32(rt);
226 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
227 vfitab = _mm_slli_epi32(vfitab,2);
229 /* CUBIC SPLINE TABLE ELECTROSTATICS */
230 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
231 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
232 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
233 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
234 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
235 Heps = _mm256_mul_pd(vfeps,H);
236 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
237 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
238 velec = _mm256_mul_pd(qq00,VV);
239 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
240 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
242 /* LENNARD-JONES DISPERSION/REPULSION */
244 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
245 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
246 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
247 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
248 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
250 /* Update potential sum for this i atom from the interaction with this j atom. */
251 velecsum = _mm256_add_pd(velecsum,velec);
252 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
254 fscal = _mm256_add_pd(felec,fvdw);
256 /* Calculate temporary vectorial force */
257 tx = _mm256_mul_pd(fscal,dx00);
258 ty = _mm256_mul_pd(fscal,dy00);
259 tz = _mm256_mul_pd(fscal,dz00);
261 /* Update vectorial force */
262 fix0 = _mm256_add_pd(fix0,tx);
263 fiy0 = _mm256_add_pd(fiy0,ty);
264 fiz0 = _mm256_add_pd(fiz0,tz);
266 fjptrA = f+j_coord_offsetA;
267 fjptrB = f+j_coord_offsetB;
268 fjptrC = f+j_coord_offsetC;
269 fjptrD = f+j_coord_offsetD;
270 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
272 /* Inner loop uses 56 flops */
278 /* Get j neighbor index, and coordinate index */
279 jnrlistA = jjnr[jidx];
280 jnrlistB = jjnr[jidx+1];
281 jnrlistC = jjnr[jidx+2];
282 jnrlistD = jjnr[jidx+3];
283 /* Sign of each element will be negative for non-real atoms.
284 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
285 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
287 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
289 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
290 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
291 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
293 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
294 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
295 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
296 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
297 j_coord_offsetA = DIM*jnrA;
298 j_coord_offsetB = DIM*jnrB;
299 j_coord_offsetC = DIM*jnrC;
300 j_coord_offsetD = DIM*jnrD;
302 /* load j atom coordinates */
303 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
304 x+j_coord_offsetC,x+j_coord_offsetD,
307 /* Calculate displacement vector */
308 dx00 = _mm256_sub_pd(ix0,jx0);
309 dy00 = _mm256_sub_pd(iy0,jy0);
310 dz00 = _mm256_sub_pd(iz0,jz0);
312 /* Calculate squared distance and things based on it */
313 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
315 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
317 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
319 /* Load parameters for j particles */
320 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
321 charge+jnrC+0,charge+jnrD+0);
322 vdwjidx0A = 2*vdwtype[jnrA+0];
323 vdwjidx0B = 2*vdwtype[jnrB+0];
324 vdwjidx0C = 2*vdwtype[jnrC+0];
325 vdwjidx0D = 2*vdwtype[jnrD+0];
327 /**************************
328 * CALCULATE INTERACTIONS *
329 **************************/
331 r00 = _mm256_mul_pd(rsq00,rinv00);
332 r00 = _mm256_andnot_pd(dummy_mask,r00);
334 /* Compute parameters for interactions between i and j atoms */
335 qq00 = _mm256_mul_pd(iq0,jq0);
336 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
337 vdwioffsetptr0+vdwjidx0B,
338 vdwioffsetptr0+vdwjidx0C,
339 vdwioffsetptr0+vdwjidx0D,
342 /* Calculate table index by multiplying r with table scale and truncate to integer */
343 rt = _mm256_mul_pd(r00,vftabscale);
344 vfitab = _mm256_cvttpd_epi32(rt);
345 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
346 vfitab = _mm_slli_epi32(vfitab,2);
348 /* CUBIC SPLINE TABLE ELECTROSTATICS */
349 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
350 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
351 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
352 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
353 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
354 Heps = _mm256_mul_pd(vfeps,H);
355 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
356 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
357 velec = _mm256_mul_pd(qq00,VV);
358 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
359 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
361 /* LENNARD-JONES DISPERSION/REPULSION */
363 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
364 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
365 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
366 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
367 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velec = _mm256_andnot_pd(dummy_mask,velec);
371 velecsum = _mm256_add_pd(velecsum,velec);
372 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
373 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
375 fscal = _mm256_add_pd(felec,fvdw);
377 fscal = _mm256_andnot_pd(dummy_mask,fscal);
379 /* Calculate temporary vectorial force */
380 tx = _mm256_mul_pd(fscal,dx00);
381 ty = _mm256_mul_pd(fscal,dy00);
382 tz = _mm256_mul_pd(fscal,dz00);
384 /* Update vectorial force */
385 fix0 = _mm256_add_pd(fix0,tx);
386 fiy0 = _mm256_add_pd(fiy0,ty);
387 fiz0 = _mm256_add_pd(fiz0,tz);
389 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
390 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
391 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
392 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
393 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
395 /* Inner loop uses 57 flops */
398 /* End of innermost loop */
400 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
401 f+i_coord_offset,fshift+i_shift_offset);
404 /* Update potential energies */
405 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
406 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
408 /* Increment number of inner iterations */
409 inneriter += j_index_end - j_index_start;
411 /* Outer loop uses 9 flops */
414 /* Increment number of outer iterations */
417 /* Update outer/inner flops */
419 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*57);
422 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_avx_256_double
423 * Electrostatics interaction: CubicSplineTable
424 * VdW interaction: LennardJones
425 * Geometry: Particle-Particle
426 * Calculate force/pot: Force
429 nb_kernel_ElecCSTab_VdwLJ_GeomP1P1_F_avx_256_double
430 (t_nblist * gmx_restrict nlist,
431 rvec * gmx_restrict xx,
432 rvec * gmx_restrict ff,
433 t_forcerec * gmx_restrict fr,
434 t_mdatoms * gmx_restrict mdatoms,
435 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
436 t_nrnb * gmx_restrict nrnb)
438 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
439 * just 0 for non-waters.
440 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
441 * jnr indices corresponding to data put in the four positions in the SIMD register.
443 int i_shift_offset,i_coord_offset,outeriter,inneriter;
444 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
445 int jnrA,jnrB,jnrC,jnrD;
446 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
447 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
448 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
449 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
451 real *shiftvec,*fshift,*x,*f;
452 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
454 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
455 real * vdwioffsetptr0;
456 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
457 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
458 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
459 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
460 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
463 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
466 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
467 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
469 __m128i ifour = _mm_set1_epi32(4);
470 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
472 __m256d dummy_mask,cutoff_mask;
473 __m128 tmpmask0,tmpmask1;
474 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
475 __m256d one = _mm256_set1_pd(1.0);
476 __m256d two = _mm256_set1_pd(2.0);
482 jindex = nlist->jindex;
484 shiftidx = nlist->shift;
486 shiftvec = fr->shift_vec[0];
487 fshift = fr->fshift[0];
488 facel = _mm256_set1_pd(fr->epsfac);
489 charge = mdatoms->chargeA;
490 nvdwtype = fr->ntype;
492 vdwtype = mdatoms->typeA;
494 vftab = kernel_data->table_elec->data;
495 vftabscale = _mm256_set1_pd(kernel_data->table_elec->scale);
497 /* Avoid stupid compiler warnings */
498 jnrA = jnrB = jnrC = jnrD = 0;
507 for(iidx=0;iidx<4*DIM;iidx++)
512 /* Start outer loop over neighborlists */
513 for(iidx=0; iidx<nri; iidx++)
515 /* Load shift vector for this list */
516 i_shift_offset = DIM*shiftidx[iidx];
518 /* Load limits for loop over neighbors */
519 j_index_start = jindex[iidx];
520 j_index_end = jindex[iidx+1];
522 /* Get outer coordinate index */
524 i_coord_offset = DIM*inr;
526 /* Load i particle coords and add shift vector */
527 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
529 fix0 = _mm256_setzero_pd();
530 fiy0 = _mm256_setzero_pd();
531 fiz0 = _mm256_setzero_pd();
533 /* Load parameters for i particles */
534 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
535 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
537 /* Start inner kernel loop */
538 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
541 /* Get j neighbor index, and coordinate index */
546 j_coord_offsetA = DIM*jnrA;
547 j_coord_offsetB = DIM*jnrB;
548 j_coord_offsetC = DIM*jnrC;
549 j_coord_offsetD = DIM*jnrD;
551 /* load j atom coordinates */
552 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
553 x+j_coord_offsetC,x+j_coord_offsetD,
556 /* Calculate displacement vector */
557 dx00 = _mm256_sub_pd(ix0,jx0);
558 dy00 = _mm256_sub_pd(iy0,jy0);
559 dz00 = _mm256_sub_pd(iz0,jz0);
561 /* Calculate squared distance and things based on it */
562 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
564 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
566 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
568 /* Load parameters for j particles */
569 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
570 charge+jnrC+0,charge+jnrD+0);
571 vdwjidx0A = 2*vdwtype[jnrA+0];
572 vdwjidx0B = 2*vdwtype[jnrB+0];
573 vdwjidx0C = 2*vdwtype[jnrC+0];
574 vdwjidx0D = 2*vdwtype[jnrD+0];
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 r00 = _mm256_mul_pd(rsq00,rinv00);
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 /* Calculate table index by multiplying r with table scale and truncate to integer */
591 rt = _mm256_mul_pd(r00,vftabscale);
592 vfitab = _mm256_cvttpd_epi32(rt);
593 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
594 vfitab = _mm_slli_epi32(vfitab,2);
596 /* CUBIC SPLINE TABLE ELECTROSTATICS */
597 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
598 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
599 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
600 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
601 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
602 Heps = _mm256_mul_pd(vfeps,H);
603 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
604 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
605 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
607 /* LENNARD-JONES DISPERSION/REPULSION */
609 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
610 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
612 fscal = _mm256_add_pd(felec,fvdw);
614 /* Calculate temporary vectorial force */
615 tx = _mm256_mul_pd(fscal,dx00);
616 ty = _mm256_mul_pd(fscal,dy00);
617 tz = _mm256_mul_pd(fscal,dz00);
619 /* Update vectorial force */
620 fix0 = _mm256_add_pd(fix0,tx);
621 fiy0 = _mm256_add_pd(fiy0,ty);
622 fiz0 = _mm256_add_pd(fiz0,tz);
624 fjptrA = f+j_coord_offsetA;
625 fjptrB = f+j_coord_offsetB;
626 fjptrC = f+j_coord_offsetC;
627 fjptrD = f+j_coord_offsetD;
628 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
630 /* Inner loop uses 47 flops */
636 /* Get j neighbor index, and coordinate index */
637 jnrlistA = jjnr[jidx];
638 jnrlistB = jjnr[jidx+1];
639 jnrlistC = jjnr[jidx+2];
640 jnrlistD = jjnr[jidx+3];
641 /* Sign of each element will be negative for non-real atoms.
642 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
643 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
645 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
647 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
648 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
649 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
651 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
652 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
653 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
654 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
655 j_coord_offsetA = DIM*jnrA;
656 j_coord_offsetB = DIM*jnrB;
657 j_coord_offsetC = DIM*jnrC;
658 j_coord_offsetD = DIM*jnrD;
660 /* load j atom coordinates */
661 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
662 x+j_coord_offsetC,x+j_coord_offsetD,
665 /* Calculate displacement vector */
666 dx00 = _mm256_sub_pd(ix0,jx0);
667 dy00 = _mm256_sub_pd(iy0,jy0);
668 dz00 = _mm256_sub_pd(iz0,jz0);
670 /* Calculate squared distance and things based on it */
671 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
673 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
675 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
677 /* Load parameters for j particles */
678 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
679 charge+jnrC+0,charge+jnrD+0);
680 vdwjidx0A = 2*vdwtype[jnrA+0];
681 vdwjidx0B = 2*vdwtype[jnrB+0];
682 vdwjidx0C = 2*vdwtype[jnrC+0];
683 vdwjidx0D = 2*vdwtype[jnrD+0];
685 /**************************
686 * CALCULATE INTERACTIONS *
687 **************************/
689 r00 = _mm256_mul_pd(rsq00,rinv00);
690 r00 = _mm256_andnot_pd(dummy_mask,r00);
692 /* Compute parameters for interactions between i and j atoms */
693 qq00 = _mm256_mul_pd(iq0,jq0);
694 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
695 vdwioffsetptr0+vdwjidx0B,
696 vdwioffsetptr0+vdwjidx0C,
697 vdwioffsetptr0+vdwjidx0D,
700 /* Calculate table index by multiplying r with table scale and truncate to integer */
701 rt = _mm256_mul_pd(r00,vftabscale);
702 vfitab = _mm256_cvttpd_epi32(rt);
703 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
704 vfitab = _mm_slli_epi32(vfitab,2);
706 /* CUBIC SPLINE TABLE ELECTROSTATICS */
707 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
708 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
709 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
710 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
711 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
712 Heps = _mm256_mul_pd(vfeps,H);
713 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
714 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
715 felec = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
717 /* LENNARD-JONES DISPERSION/REPULSION */
719 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
720 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
722 fscal = _mm256_add_pd(felec,fvdw);
724 fscal = _mm256_andnot_pd(dummy_mask,fscal);
726 /* Calculate temporary vectorial force */
727 tx = _mm256_mul_pd(fscal,dx00);
728 ty = _mm256_mul_pd(fscal,dy00);
729 tz = _mm256_mul_pd(fscal,dz00);
731 /* Update vectorial force */
732 fix0 = _mm256_add_pd(fix0,tx);
733 fiy0 = _mm256_add_pd(fiy0,ty);
734 fiz0 = _mm256_add_pd(fiz0,tz);
736 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
737 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
738 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
739 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
740 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
742 /* Inner loop uses 48 flops */
745 /* End of innermost loop */
747 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
748 f+i_coord_offset,fshift+i_shift_offset);
750 /* Increment number of inner iterations */
751 inneriter += j_index_end - j_index_start;
753 /* Outer loop uses 7 flops */
756 /* Increment number of outer iterations */
759 /* Update outer/inner flops */
761 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*48);