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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/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_VF_avx_256_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
79 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
85 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 real * vdwioffsetptr1;
89 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 real * vdwioffsetptr2;
91 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
93 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
94 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
95 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
97 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
100 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
103 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
104 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
106 __m128i ifour = _mm_set1_epi32(4);
107 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
110 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
111 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
113 __m256d dummy_mask,cutoff_mask;
114 __m128 tmpmask0,tmpmask1;
115 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
116 __m256d one = _mm256_set1_pd(1.0);
117 __m256d two = _mm256_set1_pd(2.0);
123 jindex = nlist->jindex;
125 shiftidx = nlist->shift;
127 shiftvec = fr->shift_vec[0];
128 fshift = fr->fshift[0];
129 facel = _mm256_set1_pd(fr->epsfac);
130 charge = mdatoms->chargeA;
131 nvdwtype = fr->ntype;
133 vdwtype = mdatoms->typeA;
135 vftab = kernel_data->table_vdw->data;
136 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
138 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
139 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
140 beta2 = _mm256_mul_pd(beta,beta);
141 beta3 = _mm256_mul_pd(beta,beta2);
143 ewtab = fr->ic->tabq_coul_FDV0;
144 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
145 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[0];
149 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
150 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
151 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
152 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
154 /* Avoid stupid compiler warnings */
155 jnrA = jnrB = jnrC = jnrD = 0;
164 for(iidx=0;iidx<4*DIM;iidx++)
169 /* Start outer loop over neighborlists */
170 for(iidx=0; iidx<nri; iidx++)
172 /* Load shift vector for this list */
173 i_shift_offset = DIM*shiftidx[iidx];
175 /* Load limits for loop over neighbors */
176 j_index_start = jindex[iidx];
177 j_index_end = jindex[iidx+1];
179 /* Get outer coordinate index */
181 i_coord_offset = DIM*inr;
183 /* Load i particle coords and add shift vector */
184 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
185 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
187 fix0 = _mm256_setzero_pd();
188 fiy0 = _mm256_setzero_pd();
189 fiz0 = _mm256_setzero_pd();
190 fix1 = _mm256_setzero_pd();
191 fiy1 = _mm256_setzero_pd();
192 fiz1 = _mm256_setzero_pd();
193 fix2 = _mm256_setzero_pd();
194 fiy2 = _mm256_setzero_pd();
195 fiz2 = _mm256_setzero_pd();
197 /* Reset potential sums */
198 velecsum = _mm256_setzero_pd();
199 vvdwsum = _mm256_setzero_pd();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
205 /* Get j neighbor index, and coordinate index */
210 j_coord_offsetA = DIM*jnrA;
211 j_coord_offsetB = DIM*jnrB;
212 j_coord_offsetC = DIM*jnrC;
213 j_coord_offsetD = DIM*jnrD;
215 /* load j atom coordinates */
216 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
217 x+j_coord_offsetC,x+j_coord_offsetD,
220 /* Calculate displacement vector */
221 dx00 = _mm256_sub_pd(ix0,jx0);
222 dy00 = _mm256_sub_pd(iy0,jy0);
223 dz00 = _mm256_sub_pd(iz0,jz0);
224 dx10 = _mm256_sub_pd(ix1,jx0);
225 dy10 = _mm256_sub_pd(iy1,jy0);
226 dz10 = _mm256_sub_pd(iz1,jz0);
227 dx20 = _mm256_sub_pd(ix2,jx0);
228 dy20 = _mm256_sub_pd(iy2,jy0);
229 dz20 = _mm256_sub_pd(iz2,jz0);
231 /* Calculate squared distance and things based on it */
232 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
233 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
234 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
236 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
237 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
238 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
240 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
241 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
242 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
244 /* Load parameters for j particles */
245 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
246 charge+jnrC+0,charge+jnrD+0);
247 vdwjidx0A = 2*vdwtype[jnrA+0];
248 vdwjidx0B = 2*vdwtype[jnrB+0];
249 vdwjidx0C = 2*vdwtype[jnrC+0];
250 vdwjidx0D = 2*vdwtype[jnrD+0];
252 fjx0 = _mm256_setzero_pd();
253 fjy0 = _mm256_setzero_pd();
254 fjz0 = _mm256_setzero_pd();
256 /**************************
257 * CALCULATE INTERACTIONS *
258 **************************/
260 r00 = _mm256_mul_pd(rsq00,rinv00);
262 /* Compute parameters for interactions between i and j atoms */
263 qq00 = _mm256_mul_pd(iq0,jq0);
264 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
265 vdwioffsetptr0+vdwjidx0B,
266 vdwioffsetptr0+vdwjidx0C,
267 vdwioffsetptr0+vdwjidx0D,
270 /* Calculate table index by multiplying r with table scale and truncate to integer */
271 rt = _mm256_mul_pd(r00,vftabscale);
272 vfitab = _mm256_cvttpd_epi32(rt);
273 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
274 vfitab = _mm_slli_epi32(vfitab,3);
276 /* EWALD ELECTROSTATICS */
278 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
279 ewrt = _mm256_mul_pd(r00,ewtabscale);
280 ewitab = _mm256_cvttpd_epi32(ewrt);
281 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
282 ewitab = _mm_slli_epi32(ewitab,2);
283 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
284 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
285 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
286 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
287 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
288 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
289 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
290 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
291 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
293 /* CUBIC SPLINE TABLE DISPERSION */
294 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
295 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
296 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
297 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
298 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
299 Heps = _mm256_mul_pd(vfeps,H);
300 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
301 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
302 vvdw6 = _mm256_mul_pd(c6_00,VV);
303 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
304 fvdw6 = _mm256_mul_pd(c6_00,FF);
306 /* CUBIC SPLINE TABLE REPULSION */
307 vfitab = _mm_add_epi32(vfitab,ifour);
308 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
309 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
310 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
311 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
312 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
313 Heps = _mm256_mul_pd(vfeps,H);
314 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
315 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
316 vvdw12 = _mm256_mul_pd(c12_00,VV);
317 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
318 fvdw12 = _mm256_mul_pd(c12_00,FF);
319 vvdw = _mm256_add_pd(vvdw12,vvdw6);
320 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
322 /* Update potential sum for this i atom from the interaction with this j atom. */
323 velecsum = _mm256_add_pd(velecsum,velec);
324 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
326 fscal = _mm256_add_pd(felec,fvdw);
328 /* Calculate temporary vectorial force */
329 tx = _mm256_mul_pd(fscal,dx00);
330 ty = _mm256_mul_pd(fscal,dy00);
331 tz = _mm256_mul_pd(fscal,dz00);
333 /* Update vectorial force */
334 fix0 = _mm256_add_pd(fix0,tx);
335 fiy0 = _mm256_add_pd(fiy0,ty);
336 fiz0 = _mm256_add_pd(fiz0,tz);
338 fjx0 = _mm256_add_pd(fjx0,tx);
339 fjy0 = _mm256_add_pd(fjy0,ty);
340 fjz0 = _mm256_add_pd(fjz0,tz);
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
346 r10 = _mm256_mul_pd(rsq10,rinv10);
348 /* Compute parameters for interactions between i and j atoms */
349 qq10 = _mm256_mul_pd(iq1,jq0);
351 /* EWALD ELECTROSTATICS */
353 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
354 ewrt = _mm256_mul_pd(r10,ewtabscale);
355 ewitab = _mm256_cvttpd_epi32(ewrt);
356 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
357 ewitab = _mm_slli_epi32(ewitab,2);
358 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
359 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
360 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
361 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
362 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
363 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
364 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
365 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
366 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
368 /* Update potential sum for this i atom from the interaction with this j atom. */
369 velecsum = _mm256_add_pd(velecsum,velec);
373 /* Calculate temporary vectorial force */
374 tx = _mm256_mul_pd(fscal,dx10);
375 ty = _mm256_mul_pd(fscal,dy10);
376 tz = _mm256_mul_pd(fscal,dz10);
378 /* Update vectorial force */
379 fix1 = _mm256_add_pd(fix1,tx);
380 fiy1 = _mm256_add_pd(fiy1,ty);
381 fiz1 = _mm256_add_pd(fiz1,tz);
383 fjx0 = _mm256_add_pd(fjx0,tx);
384 fjy0 = _mm256_add_pd(fjy0,ty);
385 fjz0 = _mm256_add_pd(fjz0,tz);
387 /**************************
388 * CALCULATE INTERACTIONS *
389 **************************/
391 r20 = _mm256_mul_pd(rsq20,rinv20);
393 /* Compute parameters for interactions between i and j atoms */
394 qq20 = _mm256_mul_pd(iq2,jq0);
396 /* EWALD ELECTROSTATICS */
398 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
399 ewrt = _mm256_mul_pd(r20,ewtabscale);
400 ewitab = _mm256_cvttpd_epi32(ewrt);
401 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
402 ewitab = _mm_slli_epi32(ewitab,2);
403 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
404 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
405 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
406 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
407 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
408 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
409 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
410 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
411 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velecsum = _mm256_add_pd(velecsum,velec);
418 /* Calculate temporary vectorial force */
419 tx = _mm256_mul_pd(fscal,dx20);
420 ty = _mm256_mul_pd(fscal,dy20);
421 tz = _mm256_mul_pd(fscal,dz20);
423 /* Update vectorial force */
424 fix2 = _mm256_add_pd(fix2,tx);
425 fiy2 = _mm256_add_pd(fiy2,ty);
426 fiz2 = _mm256_add_pd(fiz2,tz);
428 fjx0 = _mm256_add_pd(fjx0,tx);
429 fjy0 = _mm256_add_pd(fjy0,ty);
430 fjz0 = _mm256_add_pd(fjz0,tz);
432 fjptrA = f+j_coord_offsetA;
433 fjptrB = f+j_coord_offsetB;
434 fjptrC = f+j_coord_offsetC;
435 fjptrD = f+j_coord_offsetD;
437 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
439 /* Inner loop uses 160 flops */
445 /* Get j neighbor index, and coordinate index */
446 jnrlistA = jjnr[jidx];
447 jnrlistB = jjnr[jidx+1];
448 jnrlistC = jjnr[jidx+2];
449 jnrlistD = jjnr[jidx+3];
450 /* Sign of each element will be negative for non-real atoms.
451 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
452 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
454 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
456 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
457 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
458 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
460 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
461 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
462 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
463 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
464 j_coord_offsetA = DIM*jnrA;
465 j_coord_offsetB = DIM*jnrB;
466 j_coord_offsetC = DIM*jnrC;
467 j_coord_offsetD = DIM*jnrD;
469 /* load j atom coordinates */
470 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
471 x+j_coord_offsetC,x+j_coord_offsetD,
474 /* Calculate displacement vector */
475 dx00 = _mm256_sub_pd(ix0,jx0);
476 dy00 = _mm256_sub_pd(iy0,jy0);
477 dz00 = _mm256_sub_pd(iz0,jz0);
478 dx10 = _mm256_sub_pd(ix1,jx0);
479 dy10 = _mm256_sub_pd(iy1,jy0);
480 dz10 = _mm256_sub_pd(iz1,jz0);
481 dx20 = _mm256_sub_pd(ix2,jx0);
482 dy20 = _mm256_sub_pd(iy2,jy0);
483 dz20 = _mm256_sub_pd(iz2,jz0);
485 /* Calculate squared distance and things based on it */
486 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
487 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
488 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
490 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
491 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
492 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
494 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
495 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
496 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
498 /* Load parameters for j particles */
499 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
500 charge+jnrC+0,charge+jnrD+0);
501 vdwjidx0A = 2*vdwtype[jnrA+0];
502 vdwjidx0B = 2*vdwtype[jnrB+0];
503 vdwjidx0C = 2*vdwtype[jnrC+0];
504 vdwjidx0D = 2*vdwtype[jnrD+0];
506 fjx0 = _mm256_setzero_pd();
507 fjy0 = _mm256_setzero_pd();
508 fjz0 = _mm256_setzero_pd();
510 /**************************
511 * CALCULATE INTERACTIONS *
512 **************************/
514 r00 = _mm256_mul_pd(rsq00,rinv00);
515 r00 = _mm256_andnot_pd(dummy_mask,r00);
517 /* Compute parameters for interactions between i and j atoms */
518 qq00 = _mm256_mul_pd(iq0,jq0);
519 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
520 vdwioffsetptr0+vdwjidx0B,
521 vdwioffsetptr0+vdwjidx0C,
522 vdwioffsetptr0+vdwjidx0D,
525 /* Calculate table index by multiplying r with table scale and truncate to integer */
526 rt = _mm256_mul_pd(r00,vftabscale);
527 vfitab = _mm256_cvttpd_epi32(rt);
528 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
529 vfitab = _mm_slli_epi32(vfitab,3);
531 /* EWALD ELECTROSTATICS */
533 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
534 ewrt = _mm256_mul_pd(r00,ewtabscale);
535 ewitab = _mm256_cvttpd_epi32(ewrt);
536 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
537 ewitab = _mm_slli_epi32(ewitab,2);
538 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
539 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
540 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
541 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
542 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
543 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
544 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
545 velec = _mm256_mul_pd(qq00,_mm256_sub_pd(rinv00,velec));
546 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
548 /* CUBIC SPLINE TABLE DISPERSION */
549 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
550 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
551 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
552 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
553 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
554 Heps = _mm256_mul_pd(vfeps,H);
555 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
556 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
557 vvdw6 = _mm256_mul_pd(c6_00,VV);
558 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
559 fvdw6 = _mm256_mul_pd(c6_00,FF);
561 /* CUBIC SPLINE TABLE REPULSION */
562 vfitab = _mm_add_epi32(vfitab,ifour);
563 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
564 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
565 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
566 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
567 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
568 Heps = _mm256_mul_pd(vfeps,H);
569 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
570 VV = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
571 vvdw12 = _mm256_mul_pd(c12_00,VV);
572 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
573 fvdw12 = _mm256_mul_pd(c12_00,FF);
574 vvdw = _mm256_add_pd(vvdw12,vvdw6);
575 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
577 /* Update potential sum for this i atom from the interaction with this j atom. */
578 velec = _mm256_andnot_pd(dummy_mask,velec);
579 velecsum = _mm256_add_pd(velecsum,velec);
580 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
581 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
583 fscal = _mm256_add_pd(felec,fvdw);
585 fscal = _mm256_andnot_pd(dummy_mask,fscal);
587 /* Calculate temporary vectorial force */
588 tx = _mm256_mul_pd(fscal,dx00);
589 ty = _mm256_mul_pd(fscal,dy00);
590 tz = _mm256_mul_pd(fscal,dz00);
592 /* Update vectorial force */
593 fix0 = _mm256_add_pd(fix0,tx);
594 fiy0 = _mm256_add_pd(fiy0,ty);
595 fiz0 = _mm256_add_pd(fiz0,tz);
597 fjx0 = _mm256_add_pd(fjx0,tx);
598 fjy0 = _mm256_add_pd(fjy0,ty);
599 fjz0 = _mm256_add_pd(fjz0,tz);
601 /**************************
602 * CALCULATE INTERACTIONS *
603 **************************/
605 r10 = _mm256_mul_pd(rsq10,rinv10);
606 r10 = _mm256_andnot_pd(dummy_mask,r10);
608 /* Compute parameters for interactions between i and j atoms */
609 qq10 = _mm256_mul_pd(iq1,jq0);
611 /* EWALD ELECTROSTATICS */
613 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
614 ewrt = _mm256_mul_pd(r10,ewtabscale);
615 ewitab = _mm256_cvttpd_epi32(ewrt);
616 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
617 ewitab = _mm_slli_epi32(ewitab,2);
618 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
619 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
620 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
621 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
622 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
623 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
624 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
625 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
626 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
628 /* Update potential sum for this i atom from the interaction with this j atom. */
629 velec = _mm256_andnot_pd(dummy_mask,velec);
630 velecsum = _mm256_add_pd(velecsum,velec);
634 fscal = _mm256_andnot_pd(dummy_mask,fscal);
636 /* Calculate temporary vectorial force */
637 tx = _mm256_mul_pd(fscal,dx10);
638 ty = _mm256_mul_pd(fscal,dy10);
639 tz = _mm256_mul_pd(fscal,dz10);
641 /* Update vectorial force */
642 fix1 = _mm256_add_pd(fix1,tx);
643 fiy1 = _mm256_add_pd(fiy1,ty);
644 fiz1 = _mm256_add_pd(fiz1,tz);
646 fjx0 = _mm256_add_pd(fjx0,tx);
647 fjy0 = _mm256_add_pd(fjy0,ty);
648 fjz0 = _mm256_add_pd(fjz0,tz);
650 /**************************
651 * CALCULATE INTERACTIONS *
652 **************************/
654 r20 = _mm256_mul_pd(rsq20,rinv20);
655 r20 = _mm256_andnot_pd(dummy_mask,r20);
657 /* Compute parameters for interactions between i and j atoms */
658 qq20 = _mm256_mul_pd(iq2,jq0);
660 /* EWALD ELECTROSTATICS */
662 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
663 ewrt = _mm256_mul_pd(r20,ewtabscale);
664 ewitab = _mm256_cvttpd_epi32(ewrt);
665 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
666 ewitab = _mm_slli_epi32(ewitab,2);
667 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
668 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
669 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
670 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
671 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
672 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
673 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
674 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
675 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
677 /* Update potential sum for this i atom from the interaction with this j atom. */
678 velec = _mm256_andnot_pd(dummy_mask,velec);
679 velecsum = _mm256_add_pd(velecsum,velec);
683 fscal = _mm256_andnot_pd(dummy_mask,fscal);
685 /* Calculate temporary vectorial force */
686 tx = _mm256_mul_pd(fscal,dx20);
687 ty = _mm256_mul_pd(fscal,dy20);
688 tz = _mm256_mul_pd(fscal,dz20);
690 /* Update vectorial force */
691 fix2 = _mm256_add_pd(fix2,tx);
692 fiy2 = _mm256_add_pd(fiy2,ty);
693 fiz2 = _mm256_add_pd(fiz2,tz);
695 fjx0 = _mm256_add_pd(fjx0,tx);
696 fjy0 = _mm256_add_pd(fjy0,ty);
697 fjz0 = _mm256_add_pd(fjz0,tz);
699 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
700 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
701 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
702 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
704 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
706 /* Inner loop uses 163 flops */
709 /* End of innermost loop */
711 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
712 f+i_coord_offset,fshift+i_shift_offset);
715 /* Update potential energies */
716 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
717 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
719 /* Increment number of inner iterations */
720 inneriter += j_index_end - j_index_start;
722 /* Outer loop uses 20 flops */
725 /* Increment number of outer iterations */
728 /* Update outer/inner flops */
730 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*163);
733 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_256_double
734 * Electrostatics interaction: Ewald
735 * VdW interaction: CubicSplineTable
736 * Geometry: Water3-Particle
737 * Calculate force/pot: Force
740 nb_kernel_ElecEw_VdwCSTab_GeomW3P1_F_avx_256_double
741 (t_nblist * gmx_restrict nlist,
742 rvec * gmx_restrict xx,
743 rvec * gmx_restrict ff,
744 t_forcerec * gmx_restrict fr,
745 t_mdatoms * gmx_restrict mdatoms,
746 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
747 t_nrnb * gmx_restrict nrnb)
749 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
750 * just 0 for non-waters.
751 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
752 * jnr indices corresponding to data put in the four positions in the SIMD register.
754 int i_shift_offset,i_coord_offset,outeriter,inneriter;
755 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
756 int jnrA,jnrB,jnrC,jnrD;
757 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
758 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
759 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
760 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
762 real *shiftvec,*fshift,*x,*f;
763 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
765 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
766 real * vdwioffsetptr0;
767 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
768 real * vdwioffsetptr1;
769 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
770 real * vdwioffsetptr2;
771 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
772 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
773 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
774 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
775 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
776 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
777 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
780 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
783 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
784 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
786 __m128i ifour = _mm_set1_epi32(4);
787 __m256d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
790 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
791 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
793 __m256d dummy_mask,cutoff_mask;
794 __m128 tmpmask0,tmpmask1;
795 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
796 __m256d one = _mm256_set1_pd(1.0);
797 __m256d two = _mm256_set1_pd(2.0);
803 jindex = nlist->jindex;
805 shiftidx = nlist->shift;
807 shiftvec = fr->shift_vec[0];
808 fshift = fr->fshift[0];
809 facel = _mm256_set1_pd(fr->epsfac);
810 charge = mdatoms->chargeA;
811 nvdwtype = fr->ntype;
813 vdwtype = mdatoms->typeA;
815 vftab = kernel_data->table_vdw->data;
816 vftabscale = _mm256_set1_pd(kernel_data->table_vdw->scale);
818 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
819 beta = _mm256_set1_pd(fr->ic->ewaldcoeff_q);
820 beta2 = _mm256_mul_pd(beta,beta);
821 beta3 = _mm256_mul_pd(beta,beta2);
823 ewtab = fr->ic->tabq_coul_F;
824 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
825 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
827 /* Setup water-specific parameters */
828 inr = nlist->iinr[0];
829 iq0 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
830 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
831 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
832 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
834 /* Avoid stupid compiler warnings */
835 jnrA = jnrB = jnrC = jnrD = 0;
844 for(iidx=0;iidx<4*DIM;iidx++)
849 /* Start outer loop over neighborlists */
850 for(iidx=0; iidx<nri; iidx++)
852 /* Load shift vector for this list */
853 i_shift_offset = DIM*shiftidx[iidx];
855 /* Load limits for loop over neighbors */
856 j_index_start = jindex[iidx];
857 j_index_end = jindex[iidx+1];
859 /* Get outer coordinate index */
861 i_coord_offset = DIM*inr;
863 /* Load i particle coords and add shift vector */
864 gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
865 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
867 fix0 = _mm256_setzero_pd();
868 fiy0 = _mm256_setzero_pd();
869 fiz0 = _mm256_setzero_pd();
870 fix1 = _mm256_setzero_pd();
871 fiy1 = _mm256_setzero_pd();
872 fiz1 = _mm256_setzero_pd();
873 fix2 = _mm256_setzero_pd();
874 fiy2 = _mm256_setzero_pd();
875 fiz2 = _mm256_setzero_pd();
877 /* Start inner kernel loop */
878 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
881 /* Get j neighbor index, and coordinate index */
886 j_coord_offsetA = DIM*jnrA;
887 j_coord_offsetB = DIM*jnrB;
888 j_coord_offsetC = DIM*jnrC;
889 j_coord_offsetD = DIM*jnrD;
891 /* load j atom coordinates */
892 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
893 x+j_coord_offsetC,x+j_coord_offsetD,
896 /* Calculate displacement vector */
897 dx00 = _mm256_sub_pd(ix0,jx0);
898 dy00 = _mm256_sub_pd(iy0,jy0);
899 dz00 = _mm256_sub_pd(iz0,jz0);
900 dx10 = _mm256_sub_pd(ix1,jx0);
901 dy10 = _mm256_sub_pd(iy1,jy0);
902 dz10 = _mm256_sub_pd(iz1,jz0);
903 dx20 = _mm256_sub_pd(ix2,jx0);
904 dy20 = _mm256_sub_pd(iy2,jy0);
905 dz20 = _mm256_sub_pd(iz2,jz0);
907 /* Calculate squared distance and things based on it */
908 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
909 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
910 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
912 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
913 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
914 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
916 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
917 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
918 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
920 /* Load parameters for j particles */
921 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
922 charge+jnrC+0,charge+jnrD+0);
923 vdwjidx0A = 2*vdwtype[jnrA+0];
924 vdwjidx0B = 2*vdwtype[jnrB+0];
925 vdwjidx0C = 2*vdwtype[jnrC+0];
926 vdwjidx0D = 2*vdwtype[jnrD+0];
928 fjx0 = _mm256_setzero_pd();
929 fjy0 = _mm256_setzero_pd();
930 fjz0 = _mm256_setzero_pd();
932 /**************************
933 * CALCULATE INTERACTIONS *
934 **************************/
936 r00 = _mm256_mul_pd(rsq00,rinv00);
938 /* Compute parameters for interactions between i and j atoms */
939 qq00 = _mm256_mul_pd(iq0,jq0);
940 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
941 vdwioffsetptr0+vdwjidx0B,
942 vdwioffsetptr0+vdwjidx0C,
943 vdwioffsetptr0+vdwjidx0D,
946 /* Calculate table index by multiplying r with table scale and truncate to integer */
947 rt = _mm256_mul_pd(r00,vftabscale);
948 vfitab = _mm256_cvttpd_epi32(rt);
949 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
950 vfitab = _mm_slli_epi32(vfitab,3);
952 /* EWALD ELECTROSTATICS */
954 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
955 ewrt = _mm256_mul_pd(r00,ewtabscale);
956 ewitab = _mm256_cvttpd_epi32(ewrt);
957 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
958 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
959 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
961 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
962 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
964 /* CUBIC SPLINE TABLE DISPERSION */
965 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
966 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
967 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
968 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
969 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
970 Heps = _mm256_mul_pd(vfeps,H);
971 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
972 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
973 fvdw6 = _mm256_mul_pd(c6_00,FF);
975 /* CUBIC SPLINE TABLE REPULSION */
976 vfitab = _mm_add_epi32(vfitab,ifour);
977 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
978 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
979 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
980 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
981 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
982 Heps = _mm256_mul_pd(vfeps,H);
983 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
984 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
985 fvdw12 = _mm256_mul_pd(c12_00,FF);
986 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
988 fscal = _mm256_add_pd(felec,fvdw);
990 /* Calculate temporary vectorial force */
991 tx = _mm256_mul_pd(fscal,dx00);
992 ty = _mm256_mul_pd(fscal,dy00);
993 tz = _mm256_mul_pd(fscal,dz00);
995 /* Update vectorial force */
996 fix0 = _mm256_add_pd(fix0,tx);
997 fiy0 = _mm256_add_pd(fiy0,ty);
998 fiz0 = _mm256_add_pd(fiz0,tz);
1000 fjx0 = _mm256_add_pd(fjx0,tx);
1001 fjy0 = _mm256_add_pd(fjy0,ty);
1002 fjz0 = _mm256_add_pd(fjz0,tz);
1004 /**************************
1005 * CALCULATE INTERACTIONS *
1006 **************************/
1008 r10 = _mm256_mul_pd(rsq10,rinv10);
1010 /* Compute parameters for interactions between i and j atoms */
1011 qq10 = _mm256_mul_pd(iq1,jq0);
1013 /* EWALD ELECTROSTATICS */
1015 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1016 ewrt = _mm256_mul_pd(r10,ewtabscale);
1017 ewitab = _mm256_cvttpd_epi32(ewrt);
1018 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1019 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1020 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1022 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1023 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1027 /* Calculate temporary vectorial force */
1028 tx = _mm256_mul_pd(fscal,dx10);
1029 ty = _mm256_mul_pd(fscal,dy10);
1030 tz = _mm256_mul_pd(fscal,dz10);
1032 /* Update vectorial force */
1033 fix1 = _mm256_add_pd(fix1,tx);
1034 fiy1 = _mm256_add_pd(fiy1,ty);
1035 fiz1 = _mm256_add_pd(fiz1,tz);
1037 fjx0 = _mm256_add_pd(fjx0,tx);
1038 fjy0 = _mm256_add_pd(fjy0,ty);
1039 fjz0 = _mm256_add_pd(fjz0,tz);
1041 /**************************
1042 * CALCULATE INTERACTIONS *
1043 **************************/
1045 r20 = _mm256_mul_pd(rsq20,rinv20);
1047 /* Compute parameters for interactions between i and j atoms */
1048 qq20 = _mm256_mul_pd(iq2,jq0);
1050 /* EWALD ELECTROSTATICS */
1052 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1053 ewrt = _mm256_mul_pd(r20,ewtabscale);
1054 ewitab = _mm256_cvttpd_epi32(ewrt);
1055 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1056 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1057 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1059 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1060 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1064 /* Calculate temporary vectorial force */
1065 tx = _mm256_mul_pd(fscal,dx20);
1066 ty = _mm256_mul_pd(fscal,dy20);
1067 tz = _mm256_mul_pd(fscal,dz20);
1069 /* Update vectorial force */
1070 fix2 = _mm256_add_pd(fix2,tx);
1071 fiy2 = _mm256_add_pd(fiy2,ty);
1072 fiz2 = _mm256_add_pd(fiz2,tz);
1074 fjx0 = _mm256_add_pd(fjx0,tx);
1075 fjy0 = _mm256_add_pd(fjy0,ty);
1076 fjz0 = _mm256_add_pd(fjz0,tz);
1078 fjptrA = f+j_coord_offsetA;
1079 fjptrB = f+j_coord_offsetB;
1080 fjptrC = f+j_coord_offsetC;
1081 fjptrD = f+j_coord_offsetD;
1083 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1085 /* Inner loop uses 137 flops */
1088 if(jidx<j_index_end)
1091 /* Get j neighbor index, and coordinate index */
1092 jnrlistA = jjnr[jidx];
1093 jnrlistB = jjnr[jidx+1];
1094 jnrlistC = jjnr[jidx+2];
1095 jnrlistD = jjnr[jidx+3];
1096 /* Sign of each element will be negative for non-real atoms.
1097 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1098 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1100 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1102 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1103 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1104 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1106 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1107 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1108 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1109 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1110 j_coord_offsetA = DIM*jnrA;
1111 j_coord_offsetB = DIM*jnrB;
1112 j_coord_offsetC = DIM*jnrC;
1113 j_coord_offsetD = DIM*jnrD;
1115 /* load j atom coordinates */
1116 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1117 x+j_coord_offsetC,x+j_coord_offsetD,
1120 /* Calculate displacement vector */
1121 dx00 = _mm256_sub_pd(ix0,jx0);
1122 dy00 = _mm256_sub_pd(iy0,jy0);
1123 dz00 = _mm256_sub_pd(iz0,jz0);
1124 dx10 = _mm256_sub_pd(ix1,jx0);
1125 dy10 = _mm256_sub_pd(iy1,jy0);
1126 dz10 = _mm256_sub_pd(iz1,jz0);
1127 dx20 = _mm256_sub_pd(ix2,jx0);
1128 dy20 = _mm256_sub_pd(iy2,jy0);
1129 dz20 = _mm256_sub_pd(iz2,jz0);
1131 /* Calculate squared distance and things based on it */
1132 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1133 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1134 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1136 rinv00 = gmx_mm256_invsqrt_pd(rsq00);
1137 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1138 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1140 rinvsq00 = _mm256_mul_pd(rinv00,rinv00);
1141 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1142 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1144 /* Load parameters for j particles */
1145 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1146 charge+jnrC+0,charge+jnrD+0);
1147 vdwjidx0A = 2*vdwtype[jnrA+0];
1148 vdwjidx0B = 2*vdwtype[jnrB+0];
1149 vdwjidx0C = 2*vdwtype[jnrC+0];
1150 vdwjidx0D = 2*vdwtype[jnrD+0];
1152 fjx0 = _mm256_setzero_pd();
1153 fjy0 = _mm256_setzero_pd();
1154 fjz0 = _mm256_setzero_pd();
1156 /**************************
1157 * CALCULATE INTERACTIONS *
1158 **************************/
1160 r00 = _mm256_mul_pd(rsq00,rinv00);
1161 r00 = _mm256_andnot_pd(dummy_mask,r00);
1163 /* Compute parameters for interactions between i and j atoms */
1164 qq00 = _mm256_mul_pd(iq0,jq0);
1165 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1166 vdwioffsetptr0+vdwjidx0B,
1167 vdwioffsetptr0+vdwjidx0C,
1168 vdwioffsetptr0+vdwjidx0D,
1171 /* Calculate table index by multiplying r with table scale and truncate to integer */
1172 rt = _mm256_mul_pd(r00,vftabscale);
1173 vfitab = _mm256_cvttpd_epi32(rt);
1174 vfeps = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1175 vfitab = _mm_slli_epi32(vfitab,3);
1177 /* EWALD ELECTROSTATICS */
1179 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1180 ewrt = _mm256_mul_pd(r00,ewtabscale);
1181 ewitab = _mm256_cvttpd_epi32(ewrt);
1182 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1183 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1184 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1186 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1187 felec = _mm256_mul_pd(_mm256_mul_pd(qq00,rinv00),_mm256_sub_pd(rinvsq00,felec));
1189 /* CUBIC SPLINE TABLE DISPERSION */
1190 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1191 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1192 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1193 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1194 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1195 Heps = _mm256_mul_pd(vfeps,H);
1196 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1197 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1198 fvdw6 = _mm256_mul_pd(c6_00,FF);
1200 /* CUBIC SPLINE TABLE REPULSION */
1201 vfitab = _mm_add_epi32(vfitab,ifour);
1202 Y = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1203 F = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1204 G = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1205 H = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1206 GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1207 Heps = _mm256_mul_pd(vfeps,H);
1208 Fp = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1209 FF = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1210 fvdw12 = _mm256_mul_pd(c12_00,FF);
1211 fvdw = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_add_pd(fvdw6,fvdw12),_mm256_mul_pd(vftabscale,rinv00)));
1213 fscal = _mm256_add_pd(felec,fvdw);
1215 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1217 /* Calculate temporary vectorial force */
1218 tx = _mm256_mul_pd(fscal,dx00);
1219 ty = _mm256_mul_pd(fscal,dy00);
1220 tz = _mm256_mul_pd(fscal,dz00);
1222 /* Update vectorial force */
1223 fix0 = _mm256_add_pd(fix0,tx);
1224 fiy0 = _mm256_add_pd(fiy0,ty);
1225 fiz0 = _mm256_add_pd(fiz0,tz);
1227 fjx0 = _mm256_add_pd(fjx0,tx);
1228 fjy0 = _mm256_add_pd(fjy0,ty);
1229 fjz0 = _mm256_add_pd(fjz0,tz);
1231 /**************************
1232 * CALCULATE INTERACTIONS *
1233 **************************/
1235 r10 = _mm256_mul_pd(rsq10,rinv10);
1236 r10 = _mm256_andnot_pd(dummy_mask,r10);
1238 /* Compute parameters for interactions between i and j atoms */
1239 qq10 = _mm256_mul_pd(iq1,jq0);
1241 /* EWALD ELECTROSTATICS */
1243 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1244 ewrt = _mm256_mul_pd(r10,ewtabscale);
1245 ewitab = _mm256_cvttpd_epi32(ewrt);
1246 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1247 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1248 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1250 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1251 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1255 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1257 /* Calculate temporary vectorial force */
1258 tx = _mm256_mul_pd(fscal,dx10);
1259 ty = _mm256_mul_pd(fscal,dy10);
1260 tz = _mm256_mul_pd(fscal,dz10);
1262 /* Update vectorial force */
1263 fix1 = _mm256_add_pd(fix1,tx);
1264 fiy1 = _mm256_add_pd(fiy1,ty);
1265 fiz1 = _mm256_add_pd(fiz1,tz);
1267 fjx0 = _mm256_add_pd(fjx0,tx);
1268 fjy0 = _mm256_add_pd(fjy0,ty);
1269 fjz0 = _mm256_add_pd(fjz0,tz);
1271 /**************************
1272 * CALCULATE INTERACTIONS *
1273 **************************/
1275 r20 = _mm256_mul_pd(rsq20,rinv20);
1276 r20 = _mm256_andnot_pd(dummy_mask,r20);
1278 /* Compute parameters for interactions between i and j atoms */
1279 qq20 = _mm256_mul_pd(iq2,jq0);
1281 /* EWALD ELECTROSTATICS */
1283 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1284 ewrt = _mm256_mul_pd(r20,ewtabscale);
1285 ewitab = _mm256_cvttpd_epi32(ewrt);
1286 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1287 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1288 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1290 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1291 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1295 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1297 /* Calculate temporary vectorial force */
1298 tx = _mm256_mul_pd(fscal,dx20);
1299 ty = _mm256_mul_pd(fscal,dy20);
1300 tz = _mm256_mul_pd(fscal,dz20);
1302 /* Update vectorial force */
1303 fix2 = _mm256_add_pd(fix2,tx);
1304 fiy2 = _mm256_add_pd(fiy2,ty);
1305 fiz2 = _mm256_add_pd(fiz2,tz);
1307 fjx0 = _mm256_add_pd(fjx0,tx);
1308 fjy0 = _mm256_add_pd(fjy0,ty);
1309 fjz0 = _mm256_add_pd(fjz0,tz);
1311 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1312 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1313 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1314 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1316 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1318 /* Inner loop uses 140 flops */
1321 /* End of innermost loop */
1323 gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1324 f+i_coord_offset,fshift+i_shift_offset);
1326 /* Increment number of inner iterations */
1327 inneriter += j_index_end - j_index_start;
1329 /* Outer loop uses 18 flops */
1332 /* Increment number of outer iterations */
1335 /* Update outer/inner flops */
1337 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*140);