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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_VdwCSTab_GeomP1P1_VF_avx_256_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_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 krf = _mm256_set1_pd(fr->ic->k_rf);
120 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
121 crf = _mm256_set1_pd(fr->ic->c_rf);
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 /* Avoid stupid compiler warnings */
130 jnrA = jnrB = jnrC = jnrD = 0;
139 for(iidx=0;iidx<4*DIM;iidx++)
144 /* Start outer loop over neighborlists */
145 for(iidx=0; iidx<nri; iidx++)
147 /* Load shift vector for this list */
148 i_shift_offset = DIM*shiftidx[iidx];
150 /* Load limits for loop over neighbors */
151 j_index_start = jindex[iidx];
152 j_index_end = jindex[iidx+1];
154 /* Get outer coordinate index */
156 i_coord_offset = DIM*inr;
158 /* Load i particle coords and add shift vector */
159 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
161 fix0 = _mm256_setzero_pd();
162 fiy0 = _mm256_setzero_pd();
163 fiz0 = _mm256_setzero_pd();
165 /* Load parameters for i particles */
166 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
167 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
169 /* Reset potential sums */
170 velecsum = _mm256_setzero_pd();
171 vvdwsum = _mm256_setzero_pd();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
177 /* Get j neighbor index, and coordinate index */
182 j_coord_offsetA = DIM*jnrA;
183 j_coord_offsetB = DIM*jnrB;
184 j_coord_offsetC = DIM*jnrC;
185 j_coord_offsetD = DIM*jnrD;
187 /* load j atom coordinates */
188 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
189 x+j_coord_offsetC,x+j_coord_offsetD,
192 /* Calculate displacement vector */
193 dx00 = _mm256_sub_pd(ix0,jx0);
194 dy00 = _mm256_sub_pd(iy0,jy0);
195 dz00 = _mm256_sub_pd(iz0,jz0);
197 /* Calculate squared distance and things based on it */
198 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
200 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
202 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
204 /* Load parameters for j particles */
205 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
206 charge+jnrC+0,charge+jnrD+0);
207 vdwjidx0A = 2*vdwtype[jnrA+0];
208 vdwjidx0B = 2*vdwtype[jnrB+0];
209 vdwjidx0C = 2*vdwtype[jnrC+0];
210 vdwjidx0D = 2*vdwtype[jnrD+0];
212 /**************************
213 * CALCULATE INTERACTIONS *
214 **************************/
216 r00 = _mm256_mul_pd(rsq00,rinv00);
218 /* Compute parameters for interactions between i and j atoms */
219 qq00 = _mm256_mul_pd(iq0,jq0);
220 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
221 vdwioffsetptr0+vdwjidx0B,
222 vdwioffsetptr0+vdwjidx0C,
223 vdwioffsetptr0+vdwjidx0D,
226 /* Calculate table index by multiplying r with table scale and truncate to integer */
227 rt = _mm256_mul_pd(r00,vftabscale);
228 vfitab = _mm256_cvttpd_epi32(rt);
229 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
230 vfitab = _mm_slli_epi32(vfitab,3);
232 /* REACTION-FIELD ELECTROSTATICS */
233 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
234 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
236 /* CUBIC SPLINE TABLE DISPERSION */
237 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
238 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
239 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
240 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
241 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
242 Heps = _mm256_mul_pd(vfeps,H);
243 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
244 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
245 vvdw6 = _mm256_mul_pd(c6_00,VV);
246 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
247 fvdw6 = _mm256_mul_pd(c6_00,FF);
249 /* CUBIC SPLINE TABLE REPULSION */
250 vfitab = _mm_add_epi32(vfitab,ifour);
251 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
252 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
253 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
254 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
255 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
256 Heps = _mm256_mul_pd(vfeps,H);
257 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
258 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
259 vvdw12 = _mm256_mul_pd(c12_00,VV);
260 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
261 fvdw12 = _mm256_mul_pd(c12_00,FF);
262 vvdw = _mm256_add_pd(vvdw12,vvdw6);
263 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
265 /* Update potential sum for this i atom from the interaction with this j atom. */
266 velecsum = _mm256_add_pd(velecsum,velec);
267 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
269 fscal = _mm256_add_pd(felec,fvdw);
271 /* Calculate temporary vectorial force */
272 tx = _mm256_mul_pd(fscal,dx00);
273 ty = _mm256_mul_pd(fscal,dy00);
274 tz = _mm256_mul_pd(fscal,dz00);
276 /* Update vectorial force */
277 fix0 = _mm256_add_pd(fix0,tx);
278 fiy0 = _mm256_add_pd(fiy0,ty);
279 fiz0 = _mm256_add_pd(fiz0,tz);
281 fjptrA = f+j_coord_offsetA;
282 fjptrB = f+j_coord_offsetB;
283 fjptrC = f+j_coord_offsetC;
284 fjptrD = f+j_coord_offsetD;
285 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
287 /* Inner loop uses 67 flops */
293 /* Get j neighbor index, and coordinate index */
294 jnrlistA = jjnr[jidx];
295 jnrlistB = jjnr[jidx+1];
296 jnrlistC = jjnr[jidx+2];
297 jnrlistD = jjnr[jidx+3];
298 /* Sign of each element will be negative for non-real atoms.
299 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
300 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
302 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
304 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
305 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
306 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
308 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
309 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
310 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
311 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
312 j_coord_offsetA = DIM*jnrA;
313 j_coord_offsetB = DIM*jnrB;
314 j_coord_offsetC = DIM*jnrC;
315 j_coord_offsetD = DIM*jnrD;
317 /* load j atom coordinates */
318 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
319 x+j_coord_offsetC,x+j_coord_offsetD,
322 /* Calculate displacement vector */
323 dx00 = _mm256_sub_pd(ix0,jx0);
324 dy00 = _mm256_sub_pd(iy0,jy0);
325 dz00 = _mm256_sub_pd(iz0,jz0);
327 /* Calculate squared distance and things based on it */
328 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
330 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
332 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
334 /* Load parameters for j particles */
335 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
336 charge+jnrC+0,charge+jnrD+0);
337 vdwjidx0A = 2*vdwtype[jnrA+0];
338 vdwjidx0B = 2*vdwtype[jnrB+0];
339 vdwjidx0C = 2*vdwtype[jnrC+0];
340 vdwjidx0D = 2*vdwtype[jnrD+0];
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 r00 = _mm256_mul_pd(rsq00,rinv00);
347 r00 = _mm256_andnot_pd(dummy_mask,r00);
349 /* Compute parameters for interactions between i and j atoms */
350 qq00 = _mm256_mul_pd(iq0,jq0);
351 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
352 vdwioffsetptr0+vdwjidx0B,
353 vdwioffsetptr0+vdwjidx0C,
354 vdwioffsetptr0+vdwjidx0D,
357 /* Calculate table index by multiplying r with table scale and truncate to integer */
358 rt = _mm256_mul_pd(r00,vftabscale);
359 vfitab = _mm256_cvttpd_epi32(rt);
360 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
361 vfitab = _mm_slli_epi32(vfitab,3);
363 /* REACTION-FIELD ELECTROSTATICS */
364 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
365 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
367 /* CUBIC SPLINE TABLE DISPERSION */
368 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
369 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
370 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
371 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
372 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
373 Heps = _mm256_mul_pd(vfeps,H);
374 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
375 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
376 vvdw6 = _mm256_mul_pd(c6_00,VV);
377 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
378 fvdw6 = _mm256_mul_pd(c6_00,FF);
380 /* CUBIC SPLINE TABLE REPULSION */
381 vfitab = _mm_add_epi32(vfitab,ifour);
382 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
383 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
384 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
385 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
386 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
387 Heps = _mm256_mul_pd(vfeps,H);
388 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
389 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
390 vvdw12 = _mm256_mul_pd(c12_00,VV);
391 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
392 fvdw12 = _mm256_mul_pd(c12_00,FF);
393 vvdw = _mm256_add_pd(vvdw12,vvdw6);
394 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
396 /* Update potential sum for this i atom from the interaction with this j atom. */
397 velec = _mm256_andnot_pd(dummy_mask,velec);
398 velecsum = _mm256_add_pd(velecsum,velec);
399 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
400 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
402 fscal = _mm256_add_pd(felec,fvdw);
404 fscal = _mm256_andnot_pd(dummy_mask,fscal);
406 /* Calculate temporary vectorial force */
407 tx = _mm256_mul_pd(fscal,dx00);
408 ty = _mm256_mul_pd(fscal,dy00);
409 tz = _mm256_mul_pd(fscal,dz00);
411 /* Update vectorial force */
412 fix0 = _mm256_add_pd(fix0,tx);
413 fiy0 = _mm256_add_pd(fiy0,ty);
414 fiz0 = _mm256_add_pd(fiz0,tz);
416 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
417 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
418 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
419 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
420 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
422 /* Inner loop uses 68 flops */
425 /* End of innermost loop */
427 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
428 f+i_coord_offset,fshift+i_shift_offset);
431 /* Update potential energies */
432 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
433 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
435 /* Increment number of inner iterations */
436 inneriter += j_index_end - j_index_start;
438 /* Outer loop uses 9 flops */
441 /* Increment number of outer iterations */
444 /* Update outer/inner flops */
446 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*68);
449 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_256_double
450 * Electrostatics interaction: ReactionField
451 * VdW interaction: CubicSplineTable
452 * Geometry: Particle-Particle
453 * Calculate force/pot: Force
456 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_avx_256_double
457 (t_nblist * gmx_restrict nlist,
458 rvec * gmx_restrict xx,
459 rvec * gmx_restrict ff,
460 t_forcerec * gmx_restrict fr,
461 t_mdatoms * gmx_restrict mdatoms,
462 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
463 t_nrnb * gmx_restrict nrnb)
465 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
466 * just 0 for non-waters.
467 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
468 * jnr indices corresponding to data put in the four positions in the SIMD register.
470 int i_shift_offset,i_coord_offset,outeriter,inneriter;
471 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
472 int jnrA,jnrB,jnrC,jnrD;
473 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
474 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
475 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
476 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
478 real *shiftvec,*fshift,*x,*f;
479 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
481 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
482 real * vdwioffsetptr0;
483 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
484 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
485 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
486 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
487 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
490 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
493 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
494 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
496 __m128i ifour = _mm_set1_epi32(4);
497 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
499 __m256d dummy_mask,cutoff_mask;
500 __m128 tmpmask0,tmpmask1;
501 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
502 __m256d one = _mm256_set1_pd(1.0);
503 __m256d two = _mm256_set1_pd(2.0);
509 jindex = nlist->jindex;
511 shiftidx = nlist->shift;
513 shiftvec = fr->shift_vec[0];
514 fshift = fr->fshift[0];
515 facel = _mm256_set1_pd(fr->epsfac);
516 charge = mdatoms->chargeA;
517 krf = _mm256_set1_pd(fr->ic->k_rf);
518 krf2 = _mm256_set1_pd(fr->ic->k_rf*2.0);
519 crf = _mm256_set1_pd(fr->ic->c_rf);
520 nvdwtype = fr->ntype;
522 vdwtype = mdatoms->typeA;
524 vftab = kernel_data->table_vdw->data;
525 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
527 /* Avoid stupid compiler warnings */
528 jnrA = jnrB = jnrC = jnrD = 0;
537 for(iidx=0;iidx<4*DIM;iidx++)
542 /* Start outer loop over neighborlists */
543 for(iidx=0; iidx<nri; iidx++)
545 /* Load shift vector for this list */
546 i_shift_offset = DIM*shiftidx[iidx];
548 /* Load limits for loop over neighbors */
549 j_index_start = jindex[iidx];
550 j_index_end = jindex[iidx+1];
552 /* Get outer coordinate index */
554 i_coord_offset = DIM*inr;
556 /* Load i particle coords and add shift vector */
557 gmx_mm256_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
559 fix0 = _mm256_setzero_pd();
560 fiy0 = _mm256_setzero_pd();
561 fiz0 = _mm256_setzero_pd();
563 /* Load parameters for i particles */
564 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
565 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
567 /* Start inner kernel loop */
568 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
571 /* Get j neighbor index, and coordinate index */
576 j_coord_offsetA = DIM*jnrA;
577 j_coord_offsetB = DIM*jnrB;
578 j_coord_offsetC = DIM*jnrC;
579 j_coord_offsetD = DIM*jnrD;
581 /* load j atom coordinates */
582 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
583 x+j_coord_offsetC,x+j_coord_offsetD,
586 /* Calculate displacement vector */
587 dx00 = _mm256_sub_pd(ix0,jx0);
588 dy00 = _mm256_sub_pd(iy0,jy0);
589 dz00 = _mm256_sub_pd(iz0,jz0);
591 /* Calculate squared distance and things based on it */
592 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
594 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
596 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
598 /* Load parameters for j particles */
599 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
600 charge+jnrC+0,charge+jnrD+0);
601 vdwjidx0A = 2*vdwtype[jnrA+0];
602 vdwjidx0B = 2*vdwtype[jnrB+0];
603 vdwjidx0C = 2*vdwtype[jnrC+0];
604 vdwjidx0D = 2*vdwtype[jnrD+0];
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 r00 = _mm256_mul_pd(rsq00,rinv00);
612 /* Compute parameters for interactions between i and j atoms */
613 qq00 = _mm256_mul_pd(iq0,jq0);
614 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
615 vdwioffsetptr0+vdwjidx0B,
616 vdwioffsetptr0+vdwjidx0C,
617 vdwioffsetptr0+vdwjidx0D,
620 /* Calculate table index by multiplying r with table scale and truncate to integer */
621 rt = _mm256_mul_pd(r00,vftabscale);
622 vfitab = _mm256_cvttpd_epi32(rt);
623 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
624 vfitab = _mm_slli_epi32(vfitab,3);
626 /* REACTION-FIELD ELECTROSTATICS */
627 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
629 /* CUBIC SPLINE TABLE DISPERSION */
630 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
631 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
632 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
633 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
634 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
635 Heps = _mm256_mul_pd(vfeps,H);
636 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
637 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
638 fvdw6 = _mm256_mul_pd(c6_00,FF);
640 /* CUBIC SPLINE TABLE REPULSION */
641 vfitab = _mm_add_epi32(vfitab,ifour);
642 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
643 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
644 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
645 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
646 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
647 Heps = _mm256_mul_pd(vfeps,H);
648 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
649 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
650 fvdw12 = _mm256_mul_pd(c12_00,FF);
651 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
653 fscal = _mm256_add_pd(felec,fvdw);
655 /* Calculate temporary vectorial force */
656 tx = _mm256_mul_pd(fscal,dx00);
657 ty = _mm256_mul_pd(fscal,dy00);
658 tz = _mm256_mul_pd(fscal,dz00);
660 /* Update vectorial force */
661 fix0 = _mm256_add_pd(fix0,tx);
662 fiy0 = _mm256_add_pd(fiy0,ty);
663 fiz0 = _mm256_add_pd(fiz0,tz);
665 fjptrA = f+j_coord_offsetA;
666 fjptrB = f+j_coord_offsetB;
667 fjptrC = f+j_coord_offsetC;
668 fjptrD = f+j_coord_offsetD;
669 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
671 /* Inner loop uses 54 flops */
677 /* Get j neighbor index, and coordinate index */
678 jnrlistA = jjnr[jidx];
679 jnrlistB = jjnr[jidx+1];
680 jnrlistC = jjnr[jidx+2];
681 jnrlistD = jjnr[jidx+3];
682 /* Sign of each element will be negative for non-real atoms.
683 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
684 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
686 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
688 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
689 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
690 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
692 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
693 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
694 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
695 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
696 j_coord_offsetA = DIM*jnrA;
697 j_coord_offsetB = DIM*jnrB;
698 j_coord_offsetC = DIM*jnrC;
699 j_coord_offsetD = DIM*jnrD;
701 /* load j atom coordinates */
702 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
703 x+j_coord_offsetC,x+j_coord_offsetD,
706 /* Calculate displacement vector */
707 dx00 = _mm256_sub_pd(ix0,jx0);
708 dy00 = _mm256_sub_pd(iy0,jy0);
709 dz00 = _mm256_sub_pd(iz0,jz0);
711 /* Calculate squared distance and things based on it */
712 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
714 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
716 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
718 /* Load parameters for j particles */
719 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
720 charge+jnrC+0,charge+jnrD+0);
721 vdwjidx0A = 2*vdwtype[jnrA+0];
722 vdwjidx0B = 2*vdwtype[jnrB+0];
723 vdwjidx0C = 2*vdwtype[jnrC+0];
724 vdwjidx0D = 2*vdwtype[jnrD+0];
726 /**************************
727 * CALCULATE INTERACTIONS *
728 **************************/
730 r00 = _mm256_mul_pd(rsq00,rinv00);
731 r00 = _mm256_andnot_pd(dummy_mask,r00);
733 /* Compute parameters for interactions between i and j atoms */
734 qq00 = _mm256_mul_pd(iq0,jq0);
735 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
736 vdwioffsetptr0+vdwjidx0B,
737 vdwioffsetptr0+vdwjidx0C,
738 vdwioffsetptr0+vdwjidx0D,
741 /* Calculate table index by multiplying r with table scale and truncate to integer */
742 rt = _mm256_mul_pd(r00,vftabscale);
743 vfitab = _mm256_cvttpd_epi32(rt);
744 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
745 vfitab = _mm_slli_epi32(vfitab,3);
747 /* REACTION-FIELD ELECTROSTATICS */
748 felec = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
750 /* CUBIC SPLINE TABLE DISPERSION */
751 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
752 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
753 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
754 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
755 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
756 Heps = _mm256_mul_pd(vfeps,H);
757 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
758 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
759 fvdw6 = _mm256_mul_pd(c6_00,FF);
761 /* CUBIC SPLINE TABLE REPULSION */
762 vfitab = _mm_add_epi32(vfitab,ifour);
763 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
764 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
765 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
766 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
767 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
768 Heps = _mm256_mul_pd(vfeps,H);
769 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
770 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
771 fvdw12 = _mm256_mul_pd(c12_00,FF);
772 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
774 fscal = _mm256_add_pd(felec,fvdw);
776 fscal = _mm256_andnot_pd(dummy_mask,fscal);
778 /* Calculate temporary vectorial force */
779 tx = _mm256_mul_pd(fscal,dx00);
780 ty = _mm256_mul_pd(fscal,dy00);
781 tz = _mm256_mul_pd(fscal,dz00);
783 /* Update vectorial force */
784 fix0 = _mm256_add_pd(fix0,tx);
785 fiy0 = _mm256_add_pd(fiy0,ty);
786 fiz0 = _mm256_add_pd(fiz0,tz);
788 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
789 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
790 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
791 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
792 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
794 /* Inner loop uses 55 flops */
797 /* End of innermost loop */
799 gmx_mm256_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
800 f+i_coord_offset,fshift+i_shift_offset);
802 /* Increment number of inner iterations */
803 inneriter += j_index_end - j_index_start;
805 /* Outer loop uses 7 flops */
808 /* Increment number of outer iterations */
811 /* Update outer/inner flops */
813 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*55);