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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/gmxlib/nrnb.h"
47 #include "kernelutil_x86_avx_256_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_double
51 * Electrostatics interaction: Ewald
52 * VdW interaction: CubicSplineTable
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_VF_avx_256_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB,jnrC,jnrD;
74 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
75 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 real * vdwioffsetptr0;
84 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
91 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
95 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
97 __m128i ifour = _mm_set1_epi32(4);
98 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
101 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
104 __m256d dummy_mask,cutoff_mask;
105 __m128 tmpmask0,tmpmask1;
106 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
107 __m256d one = _mm256_set1_pd(1.0);
108 __m256d two = _mm256_set1_pd(2.0);
114 jindex = nlist->jindex;
116 shiftidx = nlist->shift;
118 shiftvec = fr->shift_vec[0];
119 fshift = fr->fshift[0];
120 facel = _mm256_set1_pd(fr->ic->epsfac);
121 charge = mdatoms->chargeA;
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 vftab = kernel_data->table_vdw->data;
127 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
129 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
130 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
131 beta2 = _mm256_mul_pd(beta,beta);
132 beta3 = _mm256_mul_pd(beta,beta2);
134 ewtab = fr->ic->tabq_coul_FDV0;
135 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
136 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
138 /* Avoid stupid compiler warnings */
139 jnrA = jnrB = jnrC = jnrD = 0;
148 for(iidx=0;iidx<4*DIM;iidx++)
153 /* Start outer loop over neighborlists */
154 for(iidx=0; iidx<nri; iidx++)
156 /* Load shift vector for this list */
157 i_shift_offset = DIM*shiftidx[iidx];
159 /* Load limits for loop over neighbors */
160 j_index_start = jindex[iidx];
161 j_index_end = jindex[iidx+1];
163 /* Get outer coordinate index */
165 i_coord_offset = DIM*inr;
167 /* Load i particle coords and add shift vector */
168 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
170 fix0 = _mm256_setzero_pd();
171 fiy0 = _mm256_setzero_pd();
172 fiz0 = _mm256_setzero_pd();
174 /* Load parameters for i particles */
175 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
176 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
178 /* Reset potential sums */
179 velecsum = _mm256_setzero_pd();
180 vvdwsum = _mm256_setzero_pd();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
186 /* Get j neighbor index, and coordinate index */
191 j_coord_offsetA = DIM*jnrA;
192 j_coord_offsetB = DIM*jnrB;
193 j_coord_offsetC = DIM*jnrC;
194 j_coord_offsetD = DIM*jnrD;
196 /* load j atom coordinates */
197 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
198 x+j_coord_offsetC,x+j_coord_offsetD,
201 /* Calculate displacement vector */
202 dx00 = _mm256_sub_pd(ix0,jx0);
203 dy00 = _mm256_sub_pd(iy0,jy0);
204 dz00 = _mm256_sub_pd(iz0,jz0);
206 /* Calculate squared distance and things based on it */
207 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
209 rinv00 = avx256_invsqrt_d(rsq00);
211 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
213 /* Load parameters for j particles */
214 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
215 charge+jnrC+0,charge+jnrD+0);
216 vdwjidx0A = 2*vdwtype[jnrA+0];
217 vdwjidx0B = 2*vdwtype[jnrB+0];
218 vdwjidx0C = 2*vdwtype[jnrC+0];
219 vdwjidx0D = 2*vdwtype[jnrD+0];
221 /**************************
222 * CALCULATE INTERACTIONS *
223 **************************/
225 r00 = _mm256_mul_pd(rsq00,rinv00);
227 /* Compute parameters for interactions between i and j atoms */
228 qq00 = _mm256_mul_pd(iq0,jq0);
229 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
230 vdwioffsetptr0+vdwjidx0B,
231 vdwioffsetptr0+vdwjidx0C,
232 vdwioffsetptr0+vdwjidx0D,
235 /* Calculate table index by multiplying r with table scale and truncate to integer */
236 rt = _mm256_mul_pd(r00,vftabscale);
237 vfitab = _mm256_cvttpd_epi32(rt);
238 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
239 vfitab = _mm_slli_epi32(vfitab,3);
241 /* EWALD ELECTROSTATICS */
243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
244 ewrt = _mm256_mul_pd(r00,ewtabscale);
245 ewitab = _mm256_cvttpd_epi32(ewrt);
246 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
247 ewitab = _mm_slli_epi32(ewitab,2);
248 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
249 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
250 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
251 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
252 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
253 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
254 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
255 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
256 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
258 /* CUBIC SPLINE TABLE DISPERSION */
259 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
260 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
261 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
262 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
263 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
264 Heps = _mm256_mul_pd(vfeps,H);
265 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
266 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
267 vvdw6 = _mm256_mul_pd(c6_00,VV);
268 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
269 fvdw6 = _mm256_mul_pd(c6_00,FF);
271 /* CUBIC SPLINE TABLE REPULSION */
272 vfitab = _mm_add_epi32(vfitab,ifour);
273 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
274 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
275 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
276 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
277 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
278 Heps = _mm256_mul_pd(vfeps,H);
279 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
280 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
281 vvdw12 = _mm256_mul_pd(c12_00,VV);
282 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
283 fvdw12 = _mm256_mul_pd(c12_00,FF);
284 vvdw = _mm256_add_pd(vvdw12,vvdw6);
285 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
287 /* Update potential sum for this i atom from the interaction with this j atom. */
288 velecsum = _mm256_add_pd(velecsum,velec);
289 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
291 fscal = _mm256_add_pd(felec,fvdw);
293 /* Calculate temporary vectorial force */
294 tx = _mm256_mul_pd(fscal,dx00);
295 ty = _mm256_mul_pd(fscal,dy00);
296 tz = _mm256_mul_pd(fscal,dz00);
298 /* Update vectorial force */
299 fix0 = _mm256_add_pd(fix0,tx);
300 fiy0 = _mm256_add_pd(fiy0,ty);
301 fiz0 = _mm256_add_pd(fiz0,tz);
303 fjptrA = f+j_coord_offsetA;
304 fjptrB = f+j_coord_offsetB;
305 fjptrC = f+j_coord_offsetC;
306 fjptrD = f+j_coord_offsetD;
307 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
309 /* Inner loop uses 75 flops */
315 /* Get j neighbor index, and coordinate index */
316 jnrlistA = jjnr[jidx];
317 jnrlistB = jjnr[jidx+1];
318 jnrlistC = jjnr[jidx+2];
319 jnrlistD = jjnr[jidx+3];
320 /* Sign of each element will be negative for non-real atoms.
321 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
322 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
324 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
326 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
327 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
328 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
330 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
331 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
332 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
333 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
334 j_coord_offsetA = DIM*jnrA;
335 j_coord_offsetB = DIM*jnrB;
336 j_coord_offsetC = DIM*jnrC;
337 j_coord_offsetD = DIM*jnrD;
339 /* load j atom coordinates */
340 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
341 x+j_coord_offsetC,x+j_coord_offsetD,
344 /* Calculate displacement vector */
345 dx00 = _mm256_sub_pd(ix0,jx0);
346 dy00 = _mm256_sub_pd(iy0,jy0);
347 dz00 = _mm256_sub_pd(iz0,jz0);
349 /* Calculate squared distance and things based on it */
350 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
352 rinv00 = avx256_invsqrt_d(rsq00);
354 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
356 /* Load parameters for j particles */
357 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
358 charge+jnrC+0,charge+jnrD+0);
359 vdwjidx0A = 2*vdwtype[jnrA+0];
360 vdwjidx0B = 2*vdwtype[jnrB+0];
361 vdwjidx0C = 2*vdwtype[jnrC+0];
362 vdwjidx0D = 2*vdwtype[jnrD+0];
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
368 r00 = _mm256_mul_pd(rsq00,rinv00);
369 r00 = _mm256_andnot_pd(dummy_mask,r00);
371 /* Compute parameters for interactions between i and j atoms */
372 qq00 = _mm256_mul_pd(iq0,jq0);
373 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
374 vdwioffsetptr0+vdwjidx0B,
375 vdwioffsetptr0+vdwjidx0C,
376 vdwioffsetptr0+vdwjidx0D,
379 /* Calculate table index by multiplying r with table scale and truncate to integer */
380 rt = _mm256_mul_pd(r00,vftabscale);
381 vfitab = _mm256_cvttpd_epi32(rt);
382 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
383 vfitab = _mm_slli_epi32(vfitab,3);
385 /* EWALD ELECTROSTATICS */
387 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
388 ewrt = _mm256_mul_pd(r00,ewtabscale);
389 ewitab = _mm256_cvttpd_epi32(ewrt);
390 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
391 ewitab = _mm_slli_epi32(ewitab,2);
392 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
393 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
394 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
395 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
396 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
397 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
398 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
399 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
400 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
402 /* CUBIC SPLINE TABLE DISPERSION */
403 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
404 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
405 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
406 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
407 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
408 Heps = _mm256_mul_pd(vfeps,H);
409 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
410 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
411 vvdw6 = _mm256_mul_pd(c6_00,VV);
412 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
413 fvdw6 = _mm256_mul_pd(c6_00,FF);
415 /* CUBIC SPLINE TABLE REPULSION */
416 vfitab = _mm_add_epi32(vfitab,ifour);
417 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
418 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
419 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
420 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
421 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
422 Heps = _mm256_mul_pd(vfeps,H);
423 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
424 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
425 vvdw12 = _mm256_mul_pd(c12_00,VV);
426 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
427 fvdw12 = _mm256_mul_pd(c12_00,FF);
428 vvdw = _mm256_add_pd(vvdw12,vvdw6);
429 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
431 /* Update potential sum for this i atom from the interaction with this j atom. */
432 velec = _mm256_andnot_pd(dummy_mask,velec);
433 velecsum = _mm256_add_pd(velecsum,velec);
434 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
435 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
437 fscal = _mm256_add_pd(felec,fvdw);
439 fscal = _mm256_andnot_pd(dummy_mask,fscal);
441 /* Calculate temporary vectorial force */
442 tx = _mm256_mul_pd(fscal,dx00);
443 ty = _mm256_mul_pd(fscal,dy00);
444 tz = _mm256_mul_pd(fscal,dz00);
446 /* Update vectorial force */
447 fix0 = _mm256_add_pd(fix0,tx);
448 fiy0 = _mm256_add_pd(fiy0,ty);
449 fiz0 = _mm256_add_pd(fiz0,tz);
451 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
452 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
453 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
454 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
455 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
457 /* Inner loop uses 76 flops */
460 /* End of innermost loop */
462 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
463 f+i_coord_offset,fshift+i_shift_offset);
466 /* Update potential energies */
467 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
468 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
470 /* Increment number of inner iterations */
471 inneriter += j_index_end - j_index_start;
473 /* Outer loop uses 9 flops */
476 /* Increment number of outer iterations */
479 /* Update outer/inner flops */
481 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*76);
484 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_double
485 * Electrostatics interaction: Ewald
486 * VdW interaction: CubicSplineTable
487 * Geometry: Particle-Particle
488 * Calculate force/pot: Force
491 nb_kernel_ElecEw_VdwCSTab_GeomP1P1_F_avx_256_double
492 (t_nblist * gmx_restrict nlist,
493 rvec * gmx_restrict xx,
494 rvec * gmx_restrict ff,
495 struct t_forcerec * gmx_restrict fr,
496 t_mdatoms * gmx_restrict mdatoms,
497 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
498 t_nrnb * gmx_restrict nrnb)
500 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
501 * just 0 for non-waters.
502 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
503 * jnr indices corresponding to data put in the four positions in the SIMD register.
505 int i_shift_offset,i_coord_offset,outeriter,inneriter;
506 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
507 int jnrA,jnrB,jnrC,jnrD;
508 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
509 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
510 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
511 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
513 real *shiftvec,*fshift,*x,*f;
514 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
516 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
517 real * vdwioffsetptr0;
518 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
519 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
520 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
521 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
522 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
525 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
528 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
529 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
531 __m128i ifour = _mm_set1_epi32(4);
532 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
535 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
536 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
538 __m256d dummy_mask,cutoff_mask;
539 __m128 tmpmask0,tmpmask1;
540 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
541 __m256d one = _mm256_set1_pd(1.0);
542 __m256d two = _mm256_set1_pd(2.0);
548 jindex = nlist->jindex;
550 shiftidx = nlist->shift;
552 shiftvec = fr->shift_vec[0];
553 fshift = fr->fshift[0];
554 facel = _mm256_set1_pd(fr->ic->epsfac);
555 charge = mdatoms->chargeA;
556 nvdwtype = fr->ntype;
558 vdwtype = mdatoms->typeA;
560 vftab = kernel_data->table_vdw->data;
561 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
563 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
564 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
565 beta2 = _mm256_mul_pd(beta,beta);
566 beta3 = _mm256_mul_pd(beta,beta2);
568 ewtab = fr->ic->tabq_coul_F;
569 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
570 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
572 /* Avoid stupid compiler warnings */
573 jnrA = jnrB = jnrC = jnrD = 0;
582 for(iidx=0;iidx<4*DIM;iidx++)
587 /* Start outer loop over neighborlists */
588 for(iidx=0; iidx<nri; iidx++)
590 /* Load shift vector for this list */
591 i_shift_offset = DIM*shiftidx[iidx];
593 /* Load limits for loop over neighbors */
594 j_index_start = jindex[iidx];
595 j_index_end = jindex[iidx+1];
597 /* Get outer coordinate index */
599 i_coord_offset = DIM*inr;
601 /* Load i particle coords and add shift vector */
602 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
604 fix0 = _mm256_setzero_pd();
605 fiy0 = _mm256_setzero_pd();
606 fiz0 = _mm256_setzero_pd();
608 /* Load parameters for i particles */
609 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
610 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
612 /* Start inner kernel loop */
613 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
616 /* Get j neighbor index, and coordinate index */
621 j_coord_offsetA = DIM*jnrA;
622 j_coord_offsetB = DIM*jnrB;
623 j_coord_offsetC = DIM*jnrC;
624 j_coord_offsetD = DIM*jnrD;
626 /* load j atom coordinates */
627 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
628 x+j_coord_offsetC,x+j_coord_offsetD,
631 /* Calculate displacement vector */
632 dx00 = _mm256_sub_pd(ix0,jx0);
633 dy00 = _mm256_sub_pd(iy0,jy0);
634 dz00 = _mm256_sub_pd(iz0,jz0);
636 /* Calculate squared distance and things based on it */
637 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
639 rinv00 = avx256_invsqrt_d(rsq00);
641 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
643 /* Load parameters for j particles */
644 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
645 charge+jnrC+0,charge+jnrD+0);
646 vdwjidx0A = 2*vdwtype[jnrA+0];
647 vdwjidx0B = 2*vdwtype[jnrB+0];
648 vdwjidx0C = 2*vdwtype[jnrC+0];
649 vdwjidx0D = 2*vdwtype[jnrD+0];
651 /**************************
652 * CALCULATE INTERACTIONS *
653 **************************/
655 r00 = _mm256_mul_pd(rsq00,rinv00);
657 /* Compute parameters for interactions between i and j atoms */
658 qq00 = _mm256_mul_pd(iq0,jq0);
659 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
660 vdwioffsetptr0+vdwjidx0B,
661 vdwioffsetptr0+vdwjidx0C,
662 vdwioffsetptr0+vdwjidx0D,
665 /* Calculate table index by multiplying r with table scale and truncate to integer */
666 rt = _mm256_mul_pd(r00,vftabscale);
667 vfitab = _mm256_cvttpd_epi32(rt);
668 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
669 vfitab = _mm_slli_epi32(vfitab,3);
671 /* EWALD ELECTROSTATICS */
673 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
674 ewrt = _mm256_mul_pd(r00,ewtabscale);
675 ewitab = _mm256_cvttpd_epi32(ewrt);
676 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
677 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
678 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
680 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
681 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
683 /* CUBIC SPLINE TABLE DISPERSION */
684 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
685 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
686 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
687 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
688 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
689 Heps = _mm256_mul_pd(vfeps,H);
690 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
691 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
692 fvdw6 = _mm256_mul_pd(c6_00,FF);
694 /* CUBIC SPLINE TABLE REPULSION */
695 vfitab = _mm_add_epi32(vfitab,ifour);
696 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
697 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
698 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
699 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
700 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
701 Heps = _mm256_mul_pd(vfeps,H);
702 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
703 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
704 fvdw12 = _mm256_mul_pd(c12_00,FF);
705 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
707 fscal = _mm256_add_pd(felec,fvdw);
709 /* Calculate temporary vectorial force */
710 tx = _mm256_mul_pd(fscal,dx00);
711 ty = _mm256_mul_pd(fscal,dy00);
712 tz = _mm256_mul_pd(fscal,dz00);
714 /* Update vectorial force */
715 fix0 = _mm256_add_pd(fix0,tx);
716 fiy0 = _mm256_add_pd(fiy0,ty);
717 fiz0 = _mm256_add_pd(fiz0,tz);
719 fjptrA = f+j_coord_offsetA;
720 fjptrB = f+j_coord_offsetB;
721 fjptrC = f+j_coord_offsetC;
722 fjptrD = f+j_coord_offsetD;
723 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
725 /* Inner loop uses 62 flops */
731 /* Get j neighbor index, and coordinate index */
732 jnrlistA = jjnr[jidx];
733 jnrlistB = jjnr[jidx+1];
734 jnrlistC = jjnr[jidx+2];
735 jnrlistD = jjnr[jidx+3];
736 /* Sign of each element will be negative for non-real atoms.
737 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
738 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
740 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
742 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
743 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
744 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
746 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
747 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
748 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
749 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
750 j_coord_offsetA = DIM*jnrA;
751 j_coord_offsetB = DIM*jnrB;
752 j_coord_offsetC = DIM*jnrC;
753 j_coord_offsetD = DIM*jnrD;
755 /* load j atom coordinates */
756 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
757 x+j_coord_offsetC,x+j_coord_offsetD,
760 /* Calculate displacement vector */
761 dx00 = _mm256_sub_pd(ix0,jx0);
762 dy00 = _mm256_sub_pd(iy0,jy0);
763 dz00 = _mm256_sub_pd(iz0,jz0);
765 /* Calculate squared distance and things based on it */
766 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
768 rinv00 = avx256_invsqrt_d(rsq00);
770 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
772 /* Load parameters for j particles */
773 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
774 charge+jnrC+0,charge+jnrD+0);
775 vdwjidx0A = 2*vdwtype[jnrA+0];
776 vdwjidx0B = 2*vdwtype[jnrB+0];
777 vdwjidx0C = 2*vdwtype[jnrC+0];
778 vdwjidx0D = 2*vdwtype[jnrD+0];
780 /**************************
781 * CALCULATE INTERACTIONS *
782 **************************/
784 r00 = _mm256_mul_pd(rsq00,rinv00);
785 r00 = _mm256_andnot_pd(dummy_mask,r00);
787 /* Compute parameters for interactions between i and j atoms */
788 qq00 = _mm256_mul_pd(iq0,jq0);
789 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
790 vdwioffsetptr0+vdwjidx0B,
791 vdwioffsetptr0+vdwjidx0C,
792 vdwioffsetptr0+vdwjidx0D,
795 /* Calculate table index by multiplying r with table scale and truncate to integer */
796 rt = _mm256_mul_pd(r00,vftabscale);
797 vfitab = _mm256_cvttpd_epi32(rt);
798 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
799 vfitab = _mm_slli_epi32(vfitab,3);
801 /* EWALD ELECTROSTATICS */
803 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
804 ewrt = _mm256_mul_pd(r00,ewtabscale);
805 ewitab = _mm256_cvttpd_epi32(ewrt);
806 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
807 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
808 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
810 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
811 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
813 /* CUBIC SPLINE TABLE DISPERSION */
814 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
815 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
816 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
817 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
818 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
819 Heps = _mm256_mul_pd(vfeps,H);
820 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
821 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
822 fvdw6 = _mm256_mul_pd(c6_00,FF);
824 /* CUBIC SPLINE TABLE REPULSION */
825 vfitab = _mm_add_epi32(vfitab,ifour);
826 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
827 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
828 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
829 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
830 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
831 Heps = _mm256_mul_pd(vfeps,H);
832 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
833 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
834 fvdw12 = _mm256_mul_pd(c12_00,FF);
835 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
837 fscal = _mm256_add_pd(felec,fvdw);
839 fscal = _mm256_andnot_pd(dummy_mask,fscal);
841 /* Calculate temporary vectorial force */
842 tx = _mm256_mul_pd(fscal,dx00);
843 ty = _mm256_mul_pd(fscal,dy00);
844 tz = _mm256_mul_pd(fscal,dz00);
846 /* Update vectorial force */
847 fix0 = _mm256_add_pd(fix0,tx);
848 fiy0 = _mm256_add_pd(fiy0,ty);
849 fiz0 = _mm256_add_pd(fiz0,tz);
851 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
852 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
853 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
854 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
855 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
857 /* Inner loop uses 63 flops */
860 /* End of innermost loop */
862 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
863 f+i_coord_offset,fshift+i_shift_offset);
865 /* Increment number of inner iterations */
866 inneriter += j_index_end - j_index_start;
868 /* Outer loop uses 7 flops */
871 /* Increment number of outer iterations */
874 /* Update outer/inner flops */
876 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*63);