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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_ElecCoul_VdwCSTab_GeomP1P1_VF_avx_256_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_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_vdw->data;
124 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->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,3);
229 /* COULOMB ELECTROSTATICS */
230 velec = _mm256_mul_pd(qq00,rinv00);
231 felec = _mm256_mul_pd(velec,rinvsq00);
233 /* CUBIC SPLINE TABLE DISPERSION */
234 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
235 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
236 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
237 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
238 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
239 Heps = _mm256_mul_pd(vfeps,H);
240 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
241 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
242 vvdw6 = _mm256_mul_pd(c6_00,VV);
243 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
244 fvdw6 = _mm256_mul_pd(c6_00,FF);
246 /* CUBIC SPLINE TABLE REPULSION */
247 vfitab = _mm_add_epi32(vfitab,ifour);
248 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
249 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
250 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
251 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
252 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
253 Heps = _mm256_mul_pd(vfeps,H);
254 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
255 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
256 vvdw12 = _mm256_mul_pd(c12_00,VV);
257 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
258 fvdw12 = _mm256_mul_pd(c12_00,FF);
259 vvdw = _mm256_add_pd(vvdw12,vvdw6);
260 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
262 /* Update potential sum for this i atom from the interaction with this j atom. */
263 velecsum = _mm256_add_pd(velecsum,velec);
264 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
266 fscal = _mm256_add_pd(felec,fvdw);
268 /* Calculate temporary vectorial force */
269 tx = _mm256_mul_pd(fscal,dx00);
270 ty = _mm256_mul_pd(fscal,dy00);
271 tz = _mm256_mul_pd(fscal,dz00);
273 /* Update vectorial force */
274 fix0 = _mm256_add_pd(fix0,tx);
275 fiy0 = _mm256_add_pd(fiy0,ty);
276 fiz0 = _mm256_add_pd(fiz0,tz);
278 fjptrA = f+j_coord_offsetA;
279 fjptrB = f+j_coord_offsetB;
280 fjptrC = f+j_coord_offsetC;
281 fjptrD = f+j_coord_offsetD;
282 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
284 /* Inner loop uses 62 flops */
290 /* Get j neighbor index, and coordinate index */
291 jnrlistA = jjnr[jidx];
292 jnrlistB = jjnr[jidx+1];
293 jnrlistC = jjnr[jidx+2];
294 jnrlistD = jjnr[jidx+3];
295 /* Sign of each element will be negative for non-real atoms.
296 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
297 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
299 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
301 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
302 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
303 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
305 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
306 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
307 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
308 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
309 j_coord_offsetA = DIM*jnrA;
310 j_coord_offsetB = DIM*jnrB;
311 j_coord_offsetC = DIM*jnrC;
312 j_coord_offsetD = DIM*jnrD;
314 /* load j atom coordinates */
315 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
316 x+j_coord_offsetC,x+j_coord_offsetD,
319 /* Calculate displacement vector */
320 dx00 = _mm256_sub_pd(ix0,jx0);
321 dy00 = _mm256_sub_pd(iy0,jy0);
322 dz00 = _mm256_sub_pd(iz0,jz0);
324 /* Calculate squared distance and things based on it */
325 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
327 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
329 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
331 /* Load parameters for j particles */
332 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
333 charge+jnrC+0,charge+jnrD+0);
334 vdwjidx0A = 2*vdwtype[jnrA+0];
335 vdwjidx0B = 2*vdwtype[jnrB+0];
336 vdwjidx0C = 2*vdwtype[jnrC+0];
337 vdwjidx0D = 2*vdwtype[jnrD+0];
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
343 r00 = _mm256_mul_pd(rsq00,rinv00);
344 r00 = _mm256_andnot_pd(dummy_mask,r00);
346 /* Compute parameters for interactions between i and j atoms */
347 qq00 = _mm256_mul_pd(iq0,jq0);
348 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
349 vdwioffsetptr0+vdwjidx0B,
350 vdwioffsetptr0+vdwjidx0C,
351 vdwioffsetptr0+vdwjidx0D,
354 /* Calculate table index by multiplying r with table scale and truncate to integer */
355 rt = _mm256_mul_pd(r00,vftabscale);
356 vfitab = _mm256_cvttpd_epi32(rt);
357 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
358 vfitab = _mm_slli_epi32(vfitab,3);
360 /* COULOMB ELECTROSTATICS */
361 velec = _mm256_mul_pd(qq00,rinv00);
362 felec = _mm256_mul_pd(velec,rinvsq00);
364 /* CUBIC SPLINE TABLE DISPERSION */
365 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
366 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
367 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
368 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
369 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
370 Heps = _mm256_mul_pd(vfeps,H);
371 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
372 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
373 vvdw6 = _mm256_mul_pd(c6_00,VV);
374 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
375 fvdw6 = _mm256_mul_pd(c6_00,FF);
377 /* CUBIC SPLINE TABLE REPULSION */
378 vfitab = _mm_add_epi32(vfitab,ifour);
379 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
380 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
381 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
382 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
383 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
384 Heps = _mm256_mul_pd(vfeps,H);
385 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
386 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
387 vvdw12 = _mm256_mul_pd(c12_00,VV);
388 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
389 fvdw12 = _mm256_mul_pd(c12_00,FF);
390 vvdw = _mm256_add_pd(vvdw12,vvdw6);
391 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
393 /* Update potential sum for this i atom from the interaction with this j atom. */
394 velec = _mm256_andnot_pd(dummy_mask,velec);
395 velecsum = _mm256_add_pd(velecsum,velec);
396 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
397 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
399 fscal = _mm256_add_pd(felec,fvdw);
401 fscal = _mm256_andnot_pd(dummy_mask,fscal);
403 /* Calculate temporary vectorial force */
404 tx = _mm256_mul_pd(fscal,dx00);
405 ty = _mm256_mul_pd(fscal,dy00);
406 tz = _mm256_mul_pd(fscal,dz00);
408 /* Update vectorial force */
409 fix0 = _mm256_add_pd(fix0,tx);
410 fiy0 = _mm256_add_pd(fiy0,ty);
411 fiz0 = _mm256_add_pd(fiz0,tz);
413 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
414 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
415 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
416 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
417 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
419 /* Inner loop uses 63 flops */
422 /* End of innermost loop */
424 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
425 f+i_coord_offset,fshift+i_shift_offset);
428 /* Update potential energies */
429 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
430 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
432 /* Increment number of inner iterations */
433 inneriter += j_index_end - j_index_start;
435 /* Outer loop uses 9 flops */
438 /* Increment number of outer iterations */
441 /* Update outer/inner flops */
443 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*63);
446 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_256_double
447 * Electrostatics interaction: Coulomb
448 * VdW interaction: CubicSplineTable
449 * Geometry: Particle-Particle
450 * Calculate force/pot: Force
453 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_avx_256_double
454 (t_nblist * gmx_restrict nlist,
455 rvec * gmx_restrict xx,
456 rvec * gmx_restrict ff,
457 t_forcerec * gmx_restrict fr,
458 t_mdatoms * gmx_restrict mdatoms,
459 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
460 t_nrnb * gmx_restrict nrnb)
462 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
463 * just 0 for non-waters.
464 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
465 * jnr indices corresponding to data put in the four positions in the SIMD register.
467 int i_shift_offset,i_coord_offset,outeriter,inneriter;
468 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
469 int jnrA,jnrB,jnrC,jnrD;
470 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
471 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
472 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
473 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
475 real *shiftvec,*fshift,*x,*f;
476 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
478 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
479 real * vdwioffsetptr0;
480 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
481 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
482 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
483 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
484 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
487 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
490 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
491 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
493 __m128i ifour = _mm_set1_epi32(4);
494 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
496 __m256d dummy_mask,cutoff_mask;
497 __m128 tmpmask0,tmpmask1;
498 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
499 __m256d one = _mm256_set1_pd(1.0);
500 __m256d two = _mm256_set1_pd(2.0);
506 jindex = nlist->jindex;
508 shiftidx = nlist->shift;
510 shiftvec = fr->shift_vec[0];
511 fshift = fr->fshift[0];
512 facel = _mm256_set1_pd(fr->epsfac);
513 charge = mdatoms->chargeA;
514 nvdwtype = fr->ntype;
516 vdwtype = mdatoms->typeA;
518 vftab = kernel_data->table_vdw->data;
519 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
521 /* Avoid stupid compiler warnings */
522 jnrA = jnrB = jnrC = jnrD = 0;
531 for(iidx=0;iidx<4*DIM;iidx++)
536 /* Start outer loop over neighborlists */
537 for(iidx=0; iidx<nri; iidx++)
539 /* Load shift vector for this list */
540 i_shift_offset = DIM*shiftidx[iidx];
542 /* Load limits for loop over neighbors */
543 j_index_start = jindex[iidx];
544 j_index_end = jindex[iidx+1];
546 /* Get outer coordinate index */
548 i_coord_offset = DIM*inr;
550 /* Load i particle coords and add shift vector */
551 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
553 fix0 = _mm256_setzero_pd();
554 fiy0 = _mm256_setzero_pd();
555 fiz0 = _mm256_setzero_pd();
557 /* Load parameters for i particles */
558 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
559 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
561 /* Start inner kernel loop */
562 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
565 /* Get j neighbor index, and coordinate index */
570 j_coord_offsetA = DIM*jnrA;
571 j_coord_offsetB = DIM*jnrB;
572 j_coord_offsetC = DIM*jnrC;
573 j_coord_offsetD = DIM*jnrD;
575 /* load j atom coordinates */
576 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
577 x+j_coord_offsetC,x+j_coord_offsetD,
580 /* Calculate displacement vector */
581 dx00 = _mm256_sub_pd(ix0,jx0);
582 dy00 = _mm256_sub_pd(iy0,jy0);
583 dz00 = _mm256_sub_pd(iz0,jz0);
585 /* Calculate squared distance and things based on it */
586 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
588 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
590 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
592 /* Load parameters for j particles */
593 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
594 charge+jnrC+0,charge+jnrD+0);
595 vdwjidx0A = 2*vdwtype[jnrA+0];
596 vdwjidx0B = 2*vdwtype[jnrB+0];
597 vdwjidx0C = 2*vdwtype[jnrC+0];
598 vdwjidx0D = 2*vdwtype[jnrD+0];
600 /**************************
601 * CALCULATE INTERACTIONS *
602 **************************/
604 r00 = _mm256_mul_pd(rsq00,rinv00);
606 /* Compute parameters for interactions between i and j atoms */
607 qq00 = _mm256_mul_pd(iq0,jq0);
608 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
609 vdwioffsetptr0+vdwjidx0B,
610 vdwioffsetptr0+vdwjidx0C,
611 vdwioffsetptr0+vdwjidx0D,
614 /* Calculate table index by multiplying r with table scale and truncate to integer */
615 rt = _mm256_mul_pd(r00,vftabscale);
616 vfitab = _mm256_cvttpd_epi32(rt);
617 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
618 vfitab = _mm_slli_epi32(vfitab,3);
620 /* COULOMB ELECTROSTATICS */
621 velec = _mm256_mul_pd(qq00,rinv00);
622 felec = _mm256_mul_pd(velec,rinvsq00);
624 /* CUBIC SPLINE TABLE DISPERSION */
625 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
626 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
627 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
628 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
629 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
630 Heps = _mm256_mul_pd(vfeps,H);
631 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
632 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
633 fvdw6 = _mm256_mul_pd(c6_00,FF);
635 /* CUBIC SPLINE TABLE REPULSION */
636 vfitab = _mm_add_epi32(vfitab,ifour);
637 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
638 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
639 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
640 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
641 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
642 Heps = _mm256_mul_pd(vfeps,H);
643 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
644 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
645 fvdw12 = _mm256_mul_pd(c12_00,FF);
646 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
648 fscal = _mm256_add_pd(felec,fvdw);
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 = f+j_coord_offsetA;
661 fjptrB = f+j_coord_offsetB;
662 fjptrC = f+j_coord_offsetC;
663 fjptrD = f+j_coord_offsetD;
664 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
666 /* Inner loop uses 53 flops */
672 /* Get j neighbor index, and coordinate index */
673 jnrlistA = jjnr[jidx];
674 jnrlistB = jjnr[jidx+1];
675 jnrlistC = jjnr[jidx+2];
676 jnrlistD = jjnr[jidx+3];
677 /* Sign of each element will be negative for non-real atoms.
678 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
679 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
681 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
683 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
684 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
685 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
687 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
688 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
689 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
690 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
691 j_coord_offsetA = DIM*jnrA;
692 j_coord_offsetB = DIM*jnrB;
693 j_coord_offsetC = DIM*jnrC;
694 j_coord_offsetD = DIM*jnrD;
696 /* load j atom coordinates */
697 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
698 x+j_coord_offsetC,x+j_coord_offsetD,
701 /* Calculate displacement vector */
702 dx00 = _mm256_sub_pd(ix0,jx0);
703 dy00 = _mm256_sub_pd(iy0,jy0);
704 dz00 = _mm256_sub_pd(iz0,jz0);
706 /* Calculate squared distance and things based on it */
707 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
709 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
711 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
713 /* Load parameters for j particles */
714 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
715 charge+jnrC+0,charge+jnrD+0);
716 vdwjidx0A = 2*vdwtype[jnrA+0];
717 vdwjidx0B = 2*vdwtype[jnrB+0];
718 vdwjidx0C = 2*vdwtype[jnrC+0];
719 vdwjidx0D = 2*vdwtype[jnrD+0];
721 /**************************
722 * CALCULATE INTERACTIONS *
723 **************************/
725 r00 = _mm256_mul_pd(rsq00,rinv00);
726 r00 = _mm256_andnot_pd(dummy_mask,r00);
728 /* Compute parameters for interactions between i and j atoms */
729 qq00 = _mm256_mul_pd(iq0,jq0);
730 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
731 vdwioffsetptr0+vdwjidx0B,
732 vdwioffsetptr0+vdwjidx0C,
733 vdwioffsetptr0+vdwjidx0D,
736 /* Calculate table index by multiplying r with table scale and truncate to integer */
737 rt = _mm256_mul_pd(r00,vftabscale);
738 vfitab = _mm256_cvttpd_epi32(rt);
739 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
740 vfitab = _mm_slli_epi32(vfitab,3);
742 /* COULOMB ELECTROSTATICS */
743 velec = _mm256_mul_pd(qq00,rinv00);
744 felec = _mm256_mul_pd(velec,rinvsq00);
746 /* CUBIC SPLINE TABLE DISPERSION */
747 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
748 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
749 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
750 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
751 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
752 Heps = _mm256_mul_pd(vfeps,H);
753 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
754 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
755 fvdw6 = _mm256_mul_pd(c6_00,FF);
757 /* CUBIC SPLINE TABLE REPULSION */
758 vfitab = _mm_add_epi32(vfitab,ifour);
759 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
760 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
761 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
762 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
763 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
764 Heps = _mm256_mul_pd(vfeps,H);
765 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
766 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
767 fvdw12 = _mm256_mul_pd(c12_00,FF);
768 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
770 fscal = _mm256_add_pd(felec,fvdw);
772 fscal = _mm256_andnot_pd(dummy_mask,fscal);
774 /* Calculate temporary vectorial force */
775 tx = _mm256_mul_pd(fscal,dx00);
776 ty = _mm256_mul_pd(fscal,dy00);
777 tz = _mm256_mul_pd(fscal,dz00);
779 /* Update vectorial force */
780 fix0 = _mm256_add_pd(fix0,tx);
781 fiy0 = _mm256_add_pd(fiy0,ty);
782 fiz0 = _mm256_add_pd(fiz0,tz);
784 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
785 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
786 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
787 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
788 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
790 /* Inner loop uses 54 flops */
793 /* End of innermost loop */
795 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
796 f+i_coord_offset,fshift+i_shift_offset);
798 /* Increment number of inner iterations */
799 inneriter += j_index_end - j_index_start;
801 /* Outer loop uses 7 flops */
804 /* Increment number of outer iterations */
807 /* Update outer/inner flops */
809 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*54);