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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 "types/simple.h"
49 #include "gmx_math_x86_avx_256_double.h"
50 #include "kernelutil_x86_avx_256_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_avx_256_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW4P1_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 real * vdwioffsetptr3;
93 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
94 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
95 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
96 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
97 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
98 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
100 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
103 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
107 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
109 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
110 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
112 __m256d dummy_mask,cutoff_mask;
113 __m128 tmpmask0,tmpmask1;
114 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
115 __m256d one = _mm256_set1_pd(1.0);
116 __m256d two = _mm256_set1_pd(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm256_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
134 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
135 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
136 beta2 = _mm256_mul_pd(beta,beta);
137 beta3 = _mm256_mul_pd(beta,beta2);
139 ewtab = fr->ic->tabq_coul_FDV0;
140 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
141 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
146 iq2 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
147 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
148 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
150 /* Avoid stupid compiler warnings */
151 jnrA = jnrB = jnrC = jnrD = 0;
160 for(iidx=0;iidx<4*DIM;iidx++)
165 /* Start outer loop over neighborlists */
166 for(iidx=0; iidx<nri; iidx++)
168 /* Load shift vector for this list */
169 i_shift_offset = DIM*shiftidx[iidx];
171 /* Load limits for loop over neighbors */
172 j_index_start = jindex[iidx];
173 j_index_end = jindex[iidx+1];
175 /* Get outer coordinate index */
177 i_coord_offset = DIM*inr;
179 /* Load i particle coords and add shift vector */
180 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
181 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
183 fix0 = _mm256_setzero_pd();
184 fiy0 = _mm256_setzero_pd();
185 fiz0 = _mm256_setzero_pd();
186 fix1 = _mm256_setzero_pd();
187 fiy1 = _mm256_setzero_pd();
188 fiz1 = _mm256_setzero_pd();
189 fix2 = _mm256_setzero_pd();
190 fiy2 = _mm256_setzero_pd();
191 fiz2 = _mm256_setzero_pd();
192 fix3 = _mm256_setzero_pd();
193 fiy3 = _mm256_setzero_pd();
194 fiz3 = _mm256_setzero_pd();
196 /* Reset potential sums */
197 velecsum = _mm256_setzero_pd();
198 vvdwsum = _mm256_setzero_pd();
200 /* Start inner kernel loop */
201 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
204 /* Get j neighbor index, and coordinate index */
209 j_coord_offsetA = DIM*jnrA;
210 j_coord_offsetB = DIM*jnrB;
211 j_coord_offsetC = DIM*jnrC;
212 j_coord_offsetD = DIM*jnrD;
214 /* load j atom coordinates */
215 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
216 x+j_coord_offsetC,x+j_coord_offsetD,
219 /* Calculate displacement vector */
220 dx00 = _mm256_sub_pd(ix0,jx0);
221 dy00 = _mm256_sub_pd(iy0,jy0);
222 dz00 = _mm256_sub_pd(iz0,jz0);
223 dx10 = _mm256_sub_pd(ix1,jx0);
224 dy10 = _mm256_sub_pd(iy1,jy0);
225 dz10 = _mm256_sub_pd(iz1,jz0);
226 dx20 = _mm256_sub_pd(ix2,jx0);
227 dy20 = _mm256_sub_pd(iy2,jy0);
228 dz20 = _mm256_sub_pd(iz2,jz0);
229 dx30 = _mm256_sub_pd(ix3,jx0);
230 dy30 = _mm256_sub_pd(iy3,jy0);
231 dz30 = _mm256_sub_pd(iz3,jz0);
233 /* Calculate squared distance and things based on it */
234 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
235 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
236 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
237 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
239 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
240 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
241 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
243 rinvsq00 = gmx_mm256_inv_pd(rsq00);
244 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
245 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
246 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
248 /* Load parameters for j particles */
249 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
250 charge+jnrC+0,charge+jnrD+0);
251 vdwjidx0A = 2*vdwtype[jnrA+0];
252 vdwjidx0B = 2*vdwtype[jnrB+0];
253 vdwjidx0C = 2*vdwtype[jnrC+0];
254 vdwjidx0D = 2*vdwtype[jnrD+0];
256 fjx0 = _mm256_setzero_pd();
257 fjy0 = _mm256_setzero_pd();
258 fjz0 = _mm256_setzero_pd();
260 /**************************
261 * CALCULATE INTERACTIONS *
262 **************************/
264 /* Compute parameters for interactions between i and j atoms */
265 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
266 vdwioffsetptr0+vdwjidx0B,
267 vdwioffsetptr0+vdwjidx0C,
268 vdwioffsetptr0+vdwjidx0D,
271 /* LENNARD-JONES DISPERSION/REPULSION */
273 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
274 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
275 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
276 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
277 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
284 /* Calculate temporary vectorial force */
285 tx = _mm256_mul_pd(fscal,dx00);
286 ty = _mm256_mul_pd(fscal,dy00);
287 tz = _mm256_mul_pd(fscal,dz00);
289 /* Update vectorial force */
290 fix0 = _mm256_add_pd(fix0,tx);
291 fiy0 = _mm256_add_pd(fiy0,ty);
292 fiz0 = _mm256_add_pd(fiz0,tz);
294 fjx0 = _mm256_add_pd(fjx0,tx);
295 fjy0 = _mm256_add_pd(fjy0,ty);
296 fjz0 = _mm256_add_pd(fjz0,tz);
298 /**************************
299 * CALCULATE INTERACTIONS *
300 **************************/
302 r10 = _mm256_mul_pd(rsq10,rinv10);
304 /* Compute parameters for interactions between i and j atoms */
305 qq10 = _mm256_mul_pd(iq1,jq0);
307 /* EWALD ELECTROSTATICS */
309 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
310 ewrt = _mm256_mul_pd(r10,ewtabscale);
311 ewitab = _mm256_cvttpd_epi32(ewrt);
312 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
313 ewitab = _mm_slli_epi32(ewitab,2);
314 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
315 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
316 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
317 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
318 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
319 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
320 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
321 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
322 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
324 /* Update potential sum for this i atom from the interaction with this j atom. */
325 velecsum = _mm256_add_pd(velecsum,velec);
329 /* Calculate temporary vectorial force */
330 tx = _mm256_mul_pd(fscal,dx10);
331 ty = _mm256_mul_pd(fscal,dy10);
332 tz = _mm256_mul_pd(fscal,dz10);
334 /* Update vectorial force */
335 fix1 = _mm256_add_pd(fix1,tx);
336 fiy1 = _mm256_add_pd(fiy1,ty);
337 fiz1 = _mm256_add_pd(fiz1,tz);
339 fjx0 = _mm256_add_pd(fjx0,tx);
340 fjy0 = _mm256_add_pd(fjy0,ty);
341 fjz0 = _mm256_add_pd(fjz0,tz);
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
347 r20 = _mm256_mul_pd(rsq20,rinv20);
349 /* Compute parameters for interactions between i and j atoms */
350 qq20 = _mm256_mul_pd(iq2,jq0);
352 /* EWALD ELECTROSTATICS */
354 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
355 ewrt = _mm256_mul_pd(r20,ewtabscale);
356 ewitab = _mm256_cvttpd_epi32(ewrt);
357 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
358 ewitab = _mm_slli_epi32(ewitab,2);
359 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
360 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
361 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
362 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
363 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
364 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
365 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
366 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
367 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
369 /* Update potential sum for this i atom from the interaction with this j atom. */
370 velecsum = _mm256_add_pd(velecsum,velec);
374 /* Calculate temporary vectorial force */
375 tx = _mm256_mul_pd(fscal,dx20);
376 ty = _mm256_mul_pd(fscal,dy20);
377 tz = _mm256_mul_pd(fscal,dz20);
379 /* Update vectorial force */
380 fix2 = _mm256_add_pd(fix2,tx);
381 fiy2 = _mm256_add_pd(fiy2,ty);
382 fiz2 = _mm256_add_pd(fiz2,tz);
384 fjx0 = _mm256_add_pd(fjx0,tx);
385 fjy0 = _mm256_add_pd(fjy0,ty);
386 fjz0 = _mm256_add_pd(fjz0,tz);
388 /**************************
389 * CALCULATE INTERACTIONS *
390 **************************/
392 r30 = _mm256_mul_pd(rsq30,rinv30);
394 /* Compute parameters for interactions between i and j atoms */
395 qq30 = _mm256_mul_pd(iq3,jq0);
397 /* EWALD ELECTROSTATICS */
399 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
400 ewrt = _mm256_mul_pd(r30,ewtabscale);
401 ewitab = _mm256_cvttpd_epi32(ewrt);
402 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
403 ewitab = _mm_slli_epi32(ewitab,2);
404 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
405 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
406 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
407 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
408 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
409 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
410 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
411 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
412 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
414 /* Update potential sum for this i atom from the interaction with this j atom. */
415 velecsum = _mm256_add_pd(velecsum,velec);
419 /* Calculate temporary vectorial force */
420 tx = _mm256_mul_pd(fscal,dx30);
421 ty = _mm256_mul_pd(fscal,dy30);
422 tz = _mm256_mul_pd(fscal,dz30);
424 /* Update vectorial force */
425 fix3 = _mm256_add_pd(fix3,tx);
426 fiy3 = _mm256_add_pd(fiy3,ty);
427 fiz3 = _mm256_add_pd(fiz3,tz);
429 fjx0 = _mm256_add_pd(fjx0,tx);
430 fjy0 = _mm256_add_pd(fjy0,ty);
431 fjz0 = _mm256_add_pd(fjz0,tz);
433 fjptrA = f+j_coord_offsetA;
434 fjptrB = f+j_coord_offsetB;
435 fjptrC = f+j_coord_offsetC;
436 fjptrD = f+j_coord_offsetD;
438 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
440 /* Inner loop uses 158 flops */
446 /* Get j neighbor index, and coordinate index */
447 jnrlistA = jjnr[jidx];
448 jnrlistB = jjnr[jidx+1];
449 jnrlistC = jjnr[jidx+2];
450 jnrlistD = jjnr[jidx+3];
451 /* Sign of each element will be negative for non-real atoms.
452 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
453 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
455 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
457 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
458 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
459 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
461 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
462 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
463 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
464 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
465 j_coord_offsetA = DIM*jnrA;
466 j_coord_offsetB = DIM*jnrB;
467 j_coord_offsetC = DIM*jnrC;
468 j_coord_offsetD = DIM*jnrD;
470 /* load j atom coordinates */
471 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
472 x+j_coord_offsetC,x+j_coord_offsetD,
475 /* Calculate displacement vector */
476 dx00 = _mm256_sub_pd(ix0,jx0);
477 dy00 = _mm256_sub_pd(iy0,jy0);
478 dz00 = _mm256_sub_pd(iz0,jz0);
479 dx10 = _mm256_sub_pd(ix1,jx0);
480 dy10 = _mm256_sub_pd(iy1,jy0);
481 dz10 = _mm256_sub_pd(iz1,jz0);
482 dx20 = _mm256_sub_pd(ix2,jx0);
483 dy20 = _mm256_sub_pd(iy2,jy0);
484 dz20 = _mm256_sub_pd(iz2,jz0);
485 dx30 = _mm256_sub_pd(ix3,jx0);
486 dy30 = _mm256_sub_pd(iy3,jy0);
487 dz30 = _mm256_sub_pd(iz3,jz0);
489 /* Calculate squared distance and things based on it */
490 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
491 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
492 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
493 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
495 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
496 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
497 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
499 rinvsq00 = gmx_mm256_inv_pd(rsq00);
500 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
501 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
502 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
504 /* Load parameters for j particles */
505 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
506 charge+jnrC+0,charge+jnrD+0);
507 vdwjidx0A = 2*vdwtype[jnrA+0];
508 vdwjidx0B = 2*vdwtype[jnrB+0];
509 vdwjidx0C = 2*vdwtype[jnrC+0];
510 vdwjidx0D = 2*vdwtype[jnrD+0];
512 fjx0 = _mm256_setzero_pd();
513 fjy0 = _mm256_setzero_pd();
514 fjz0 = _mm256_setzero_pd();
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 /* Compute parameters for interactions between i and j atoms */
521 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
522 vdwioffsetptr0+vdwjidx0B,
523 vdwioffsetptr0+vdwjidx0C,
524 vdwioffsetptr0+vdwjidx0D,
527 /* LENNARD-JONES DISPERSION/REPULSION */
529 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
530 vvdw6 = _mm256_mul_pd(c6_00,rinvsix);
531 vvdw12 = _mm256_mul_pd(c12_00,_mm256_mul_pd(rinvsix,rinvsix));
532 vvdw = _mm256_sub_pd( _mm256_mul_pd(vvdw12,one_twelfth) , _mm256_mul_pd(vvdw6,one_sixth) );
533 fvdw = _mm256_mul_pd(_mm256_sub_pd(vvdw12,vvdw6),rinvsq00);
535 /* Update potential sum for this i atom from the interaction with this j atom. */
536 vvdw = _mm256_andnot_pd(dummy_mask,vvdw);
537 vvdwsum = _mm256_add_pd(vvdwsum,vvdw);
541 fscal = _mm256_andnot_pd(dummy_mask,fscal);
543 /* Calculate temporary vectorial force */
544 tx = _mm256_mul_pd(fscal,dx00);
545 ty = _mm256_mul_pd(fscal,dy00);
546 tz = _mm256_mul_pd(fscal,dz00);
548 /* Update vectorial force */
549 fix0 = _mm256_add_pd(fix0,tx);
550 fiy0 = _mm256_add_pd(fiy0,ty);
551 fiz0 = _mm256_add_pd(fiz0,tz);
553 fjx0 = _mm256_add_pd(fjx0,tx);
554 fjy0 = _mm256_add_pd(fjy0,ty);
555 fjz0 = _mm256_add_pd(fjz0,tz);
557 /**************************
558 * CALCULATE INTERACTIONS *
559 **************************/
561 r10 = _mm256_mul_pd(rsq10,rinv10);
562 r10 = _mm256_andnot_pd(dummy_mask,r10);
564 /* Compute parameters for interactions between i and j atoms */
565 qq10 = _mm256_mul_pd(iq1,jq0);
567 /* EWALD ELECTROSTATICS */
569 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
570 ewrt = _mm256_mul_pd(r10,ewtabscale);
571 ewitab = _mm256_cvttpd_epi32(ewrt);
572 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
573 ewitab = _mm_slli_epi32(ewitab,2);
574 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
575 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
576 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
577 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
578 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
579 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
580 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
581 velec = _mm256_mul_pd(qq10,_mm256_sub_pd(rinv10,velec));
582 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
584 /* Update potential sum for this i atom from the interaction with this j atom. */
585 velec = _mm256_andnot_pd(dummy_mask,velec);
586 velecsum = _mm256_add_pd(velecsum,velec);
590 fscal = _mm256_andnot_pd(dummy_mask,fscal);
592 /* Calculate temporary vectorial force */
593 tx = _mm256_mul_pd(fscal,dx10);
594 ty = _mm256_mul_pd(fscal,dy10);
595 tz = _mm256_mul_pd(fscal,dz10);
597 /* Update vectorial force */
598 fix1 = _mm256_add_pd(fix1,tx);
599 fiy1 = _mm256_add_pd(fiy1,ty);
600 fiz1 = _mm256_add_pd(fiz1,tz);
602 fjx0 = _mm256_add_pd(fjx0,tx);
603 fjy0 = _mm256_add_pd(fjy0,ty);
604 fjz0 = _mm256_add_pd(fjz0,tz);
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 r20 = _mm256_mul_pd(rsq20,rinv20);
611 r20 = _mm256_andnot_pd(dummy_mask,r20);
613 /* Compute parameters for interactions between i and j atoms */
614 qq20 = _mm256_mul_pd(iq2,jq0);
616 /* EWALD ELECTROSTATICS */
618 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
619 ewrt = _mm256_mul_pd(r20,ewtabscale);
620 ewitab = _mm256_cvttpd_epi32(ewrt);
621 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
622 ewitab = _mm_slli_epi32(ewitab,2);
623 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
624 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
625 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
626 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
627 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
628 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
629 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
630 velec = _mm256_mul_pd(qq20,_mm256_sub_pd(rinv20,velec));
631 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
633 /* Update potential sum for this i atom from the interaction with this j atom. */
634 velec = _mm256_andnot_pd(dummy_mask,velec);
635 velecsum = _mm256_add_pd(velecsum,velec);
639 fscal = _mm256_andnot_pd(dummy_mask,fscal);
641 /* Calculate temporary vectorial force */
642 tx = _mm256_mul_pd(fscal,dx20);
643 ty = _mm256_mul_pd(fscal,dy20);
644 tz = _mm256_mul_pd(fscal,dz20);
646 /* Update vectorial force */
647 fix2 = _mm256_add_pd(fix2,tx);
648 fiy2 = _mm256_add_pd(fiy2,ty);
649 fiz2 = _mm256_add_pd(fiz2,tz);
651 fjx0 = _mm256_add_pd(fjx0,tx);
652 fjy0 = _mm256_add_pd(fjy0,ty);
653 fjz0 = _mm256_add_pd(fjz0,tz);
655 /**************************
656 * CALCULATE INTERACTIONS *
657 **************************/
659 r30 = _mm256_mul_pd(rsq30,rinv30);
660 r30 = _mm256_andnot_pd(dummy_mask,r30);
662 /* Compute parameters for interactions between i and j atoms */
663 qq30 = _mm256_mul_pd(iq3,jq0);
665 /* EWALD ELECTROSTATICS */
667 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
668 ewrt = _mm256_mul_pd(r30,ewtabscale);
669 ewitab = _mm256_cvttpd_epi32(ewrt);
670 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
671 ewitab = _mm_slli_epi32(ewitab,2);
672 ewtabF = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
673 ewtabD = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
674 ewtabV = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,2) );
675 ewtabFn = _mm256_load_pd( ewtab + _mm_extract_epi32(ewitab,3) );
676 GMX_MM256_FULLTRANSPOSE4_PD(ewtabF,ewtabD,ewtabV,ewtabFn);
677 felec = _mm256_add_pd(ewtabF,_mm256_mul_pd(eweps,ewtabD));
678 velec = _mm256_sub_pd(ewtabV,_mm256_mul_pd(_mm256_mul_pd(ewtabhalfspace,eweps),_mm256_add_pd(ewtabF,felec)));
679 velec = _mm256_mul_pd(qq30,_mm256_sub_pd(rinv30,velec));
680 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
682 /* Update potential sum for this i atom from the interaction with this j atom. */
683 velec = _mm256_andnot_pd(dummy_mask,velec);
684 velecsum = _mm256_add_pd(velecsum,velec);
688 fscal = _mm256_andnot_pd(dummy_mask,fscal);
690 /* Calculate temporary vectorial force */
691 tx = _mm256_mul_pd(fscal,dx30);
692 ty = _mm256_mul_pd(fscal,dy30);
693 tz = _mm256_mul_pd(fscal,dz30);
695 /* Update vectorial force */
696 fix3 = _mm256_add_pd(fix3,tx);
697 fiy3 = _mm256_add_pd(fiy3,ty);
698 fiz3 = _mm256_add_pd(fiz3,tz);
700 fjx0 = _mm256_add_pd(fjx0,tx);
701 fjy0 = _mm256_add_pd(fjy0,ty);
702 fjz0 = _mm256_add_pd(fjz0,tz);
704 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
705 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
706 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
707 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
709 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
711 /* Inner loop uses 161 flops */
714 /* End of innermost loop */
716 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
717 f+i_coord_offset,fshift+i_shift_offset);
720 /* Update potential energies */
721 gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
722 gmx_mm256_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
724 /* Increment number of inner iterations */
725 inneriter += j_index_end - j_index_start;
727 /* Outer loop uses 26 flops */
730 /* Increment number of outer iterations */
733 /* Update outer/inner flops */
735 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*161);
738 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_256_double
739 * Electrostatics interaction: Ewald
740 * VdW interaction: LennardJones
741 * Geometry: Water4-Particle
742 * Calculate force/pot: Force
745 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_avx_256_double
746 (t_nblist * gmx_restrict nlist,
747 rvec * gmx_restrict xx,
748 rvec * gmx_restrict ff,
749 t_forcerec * gmx_restrict fr,
750 t_mdatoms * gmx_restrict mdatoms,
751 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
752 t_nrnb * gmx_restrict nrnb)
754 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
755 * just 0 for non-waters.
756 * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
757 * jnr indices corresponding to data put in the four positions in the SIMD register.
759 int i_shift_offset,i_coord_offset,outeriter,inneriter;
760 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
761 int jnrA,jnrB,jnrC,jnrD;
762 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
763 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
764 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
765 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
767 real *shiftvec,*fshift,*x,*f;
768 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
770 __m256d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
771 real * vdwioffsetptr0;
772 __m256d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
773 real * vdwioffsetptr1;
774 __m256d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
775 real * vdwioffsetptr2;
776 __m256d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
777 real * vdwioffsetptr3;
778 __m256d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
779 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
780 __m256d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
781 __m256d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
782 __m256d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
783 __m256d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
784 __m256d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
785 __m256d velec,felec,velecsum,facel,crf,krf,krf2;
788 __m256d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
791 __m256d one_sixth = _mm256_set1_pd(1.0/6.0);
792 __m256d one_twelfth = _mm256_set1_pd(1.0/12.0);
794 __m256d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
795 __m256d beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
797 __m256d dummy_mask,cutoff_mask;
798 __m128 tmpmask0,tmpmask1;
799 __m256d signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
800 __m256d one = _mm256_set1_pd(1.0);
801 __m256d two = _mm256_set1_pd(2.0);
807 jindex = nlist->jindex;
809 shiftidx = nlist->shift;
811 shiftvec = fr->shift_vec[0];
812 fshift = fr->fshift[0];
813 facel = _mm256_set1_pd(fr->epsfac);
814 charge = mdatoms->chargeA;
815 nvdwtype = fr->ntype;
817 vdwtype = mdatoms->typeA;
819 sh_ewald = _mm256_set1_pd(fr->ic->sh_ewald);
820 beta = _mm256_set1_pd(fr->ic->ewaldcoeff);
821 beta2 = _mm256_mul_pd(beta,beta);
822 beta3 = _mm256_mul_pd(beta,beta2);
824 ewtab = fr->ic->tabq_coul_F;
825 ewtabscale = _mm256_set1_pd(fr->ic->tabq_scale);
826 ewtabhalfspace = _mm256_set1_pd(0.5/fr->ic->tabq_scale);
828 /* Setup water-specific parameters */
829 inr = nlist->iinr[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 iq3 = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+3]));
833 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
835 /* Avoid stupid compiler warnings */
836 jnrA = jnrB = jnrC = jnrD = 0;
845 for(iidx=0;iidx<4*DIM;iidx++)
850 /* Start outer loop over neighborlists */
851 for(iidx=0; iidx<nri; iidx++)
853 /* Load shift vector for this list */
854 i_shift_offset = DIM*shiftidx[iidx];
856 /* Load limits for loop over neighbors */
857 j_index_start = jindex[iidx];
858 j_index_end = jindex[iidx+1];
860 /* Get outer coordinate index */
862 i_coord_offset = DIM*inr;
864 /* Load i particle coords and add shift vector */
865 gmx_mm256_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
866 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
868 fix0 = _mm256_setzero_pd();
869 fiy0 = _mm256_setzero_pd();
870 fiz0 = _mm256_setzero_pd();
871 fix1 = _mm256_setzero_pd();
872 fiy1 = _mm256_setzero_pd();
873 fiz1 = _mm256_setzero_pd();
874 fix2 = _mm256_setzero_pd();
875 fiy2 = _mm256_setzero_pd();
876 fiz2 = _mm256_setzero_pd();
877 fix3 = _mm256_setzero_pd();
878 fiy3 = _mm256_setzero_pd();
879 fiz3 = _mm256_setzero_pd();
881 /* Start inner kernel loop */
882 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
885 /* Get j neighbor index, and coordinate index */
890 j_coord_offsetA = DIM*jnrA;
891 j_coord_offsetB = DIM*jnrB;
892 j_coord_offsetC = DIM*jnrC;
893 j_coord_offsetD = DIM*jnrD;
895 /* load j atom coordinates */
896 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
897 x+j_coord_offsetC,x+j_coord_offsetD,
900 /* Calculate displacement vector */
901 dx00 = _mm256_sub_pd(ix0,jx0);
902 dy00 = _mm256_sub_pd(iy0,jy0);
903 dz00 = _mm256_sub_pd(iz0,jz0);
904 dx10 = _mm256_sub_pd(ix1,jx0);
905 dy10 = _mm256_sub_pd(iy1,jy0);
906 dz10 = _mm256_sub_pd(iz1,jz0);
907 dx20 = _mm256_sub_pd(ix2,jx0);
908 dy20 = _mm256_sub_pd(iy2,jy0);
909 dz20 = _mm256_sub_pd(iz2,jz0);
910 dx30 = _mm256_sub_pd(ix3,jx0);
911 dy30 = _mm256_sub_pd(iy3,jy0);
912 dz30 = _mm256_sub_pd(iz3,jz0);
914 /* Calculate squared distance and things based on it */
915 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
916 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
917 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
918 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
920 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
921 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
922 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
924 rinvsq00 = gmx_mm256_inv_pd(rsq00);
925 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
926 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
927 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
929 /* Load parameters for j particles */
930 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
931 charge+jnrC+0,charge+jnrD+0);
932 vdwjidx0A = 2*vdwtype[jnrA+0];
933 vdwjidx0B = 2*vdwtype[jnrB+0];
934 vdwjidx0C = 2*vdwtype[jnrC+0];
935 vdwjidx0D = 2*vdwtype[jnrD+0];
937 fjx0 = _mm256_setzero_pd();
938 fjy0 = _mm256_setzero_pd();
939 fjz0 = _mm256_setzero_pd();
941 /**************************
942 * CALCULATE INTERACTIONS *
943 **************************/
945 /* Compute parameters for interactions between i and j atoms */
946 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
947 vdwioffsetptr0+vdwjidx0B,
948 vdwioffsetptr0+vdwjidx0C,
949 vdwioffsetptr0+vdwjidx0D,
952 /* LENNARD-JONES DISPERSION/REPULSION */
954 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
955 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
959 /* Calculate temporary vectorial force */
960 tx = _mm256_mul_pd(fscal,dx00);
961 ty = _mm256_mul_pd(fscal,dy00);
962 tz = _mm256_mul_pd(fscal,dz00);
964 /* Update vectorial force */
965 fix0 = _mm256_add_pd(fix0,tx);
966 fiy0 = _mm256_add_pd(fiy0,ty);
967 fiz0 = _mm256_add_pd(fiz0,tz);
969 fjx0 = _mm256_add_pd(fjx0,tx);
970 fjy0 = _mm256_add_pd(fjy0,ty);
971 fjz0 = _mm256_add_pd(fjz0,tz);
973 /**************************
974 * CALCULATE INTERACTIONS *
975 **************************/
977 r10 = _mm256_mul_pd(rsq10,rinv10);
979 /* Compute parameters for interactions between i and j atoms */
980 qq10 = _mm256_mul_pd(iq1,jq0);
982 /* EWALD ELECTROSTATICS */
984 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
985 ewrt = _mm256_mul_pd(r10,ewtabscale);
986 ewitab = _mm256_cvttpd_epi32(ewrt);
987 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
988 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
989 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
991 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
992 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
996 /* Calculate temporary vectorial force */
997 tx = _mm256_mul_pd(fscal,dx10);
998 ty = _mm256_mul_pd(fscal,dy10);
999 tz = _mm256_mul_pd(fscal,dz10);
1001 /* Update vectorial force */
1002 fix1 = _mm256_add_pd(fix1,tx);
1003 fiy1 = _mm256_add_pd(fiy1,ty);
1004 fiz1 = _mm256_add_pd(fiz1,tz);
1006 fjx0 = _mm256_add_pd(fjx0,tx);
1007 fjy0 = _mm256_add_pd(fjy0,ty);
1008 fjz0 = _mm256_add_pd(fjz0,tz);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 r20 = _mm256_mul_pd(rsq20,rinv20);
1016 /* Compute parameters for interactions between i and j atoms */
1017 qq20 = _mm256_mul_pd(iq2,jq0);
1019 /* EWALD ELECTROSTATICS */
1021 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1022 ewrt = _mm256_mul_pd(r20,ewtabscale);
1023 ewitab = _mm256_cvttpd_epi32(ewrt);
1024 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1025 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1026 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1028 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1029 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1033 /* Calculate temporary vectorial force */
1034 tx = _mm256_mul_pd(fscal,dx20);
1035 ty = _mm256_mul_pd(fscal,dy20);
1036 tz = _mm256_mul_pd(fscal,dz20);
1038 /* Update vectorial force */
1039 fix2 = _mm256_add_pd(fix2,tx);
1040 fiy2 = _mm256_add_pd(fiy2,ty);
1041 fiz2 = _mm256_add_pd(fiz2,tz);
1043 fjx0 = _mm256_add_pd(fjx0,tx);
1044 fjy0 = _mm256_add_pd(fjy0,ty);
1045 fjz0 = _mm256_add_pd(fjz0,tz);
1047 /**************************
1048 * CALCULATE INTERACTIONS *
1049 **************************/
1051 r30 = _mm256_mul_pd(rsq30,rinv30);
1053 /* Compute parameters for interactions between i and j atoms */
1054 qq30 = _mm256_mul_pd(iq3,jq0);
1056 /* EWALD ELECTROSTATICS */
1058 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1059 ewrt = _mm256_mul_pd(r30,ewtabscale);
1060 ewitab = _mm256_cvttpd_epi32(ewrt);
1061 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1062 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1063 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1065 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1066 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1070 /* Calculate temporary vectorial force */
1071 tx = _mm256_mul_pd(fscal,dx30);
1072 ty = _mm256_mul_pd(fscal,dy30);
1073 tz = _mm256_mul_pd(fscal,dz30);
1075 /* Update vectorial force */
1076 fix3 = _mm256_add_pd(fix3,tx);
1077 fiy3 = _mm256_add_pd(fiy3,ty);
1078 fiz3 = _mm256_add_pd(fiz3,tz);
1080 fjx0 = _mm256_add_pd(fjx0,tx);
1081 fjy0 = _mm256_add_pd(fjy0,ty);
1082 fjz0 = _mm256_add_pd(fjz0,tz);
1084 fjptrA = f+j_coord_offsetA;
1085 fjptrB = f+j_coord_offsetB;
1086 fjptrC = f+j_coord_offsetC;
1087 fjptrD = f+j_coord_offsetD;
1089 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1091 /* Inner loop uses 138 flops */
1094 if(jidx<j_index_end)
1097 /* Get j neighbor index, and coordinate index */
1098 jnrlistA = jjnr[jidx];
1099 jnrlistB = jjnr[jidx+1];
1100 jnrlistC = jjnr[jidx+2];
1101 jnrlistD = jjnr[jidx+3];
1102 /* Sign of each element will be negative for non-real atoms.
1103 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1104 * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1106 tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1108 tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1109 tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1110 dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1112 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1113 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1114 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1115 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1116 j_coord_offsetA = DIM*jnrA;
1117 j_coord_offsetB = DIM*jnrB;
1118 j_coord_offsetC = DIM*jnrC;
1119 j_coord_offsetD = DIM*jnrD;
1121 /* load j atom coordinates */
1122 gmx_mm256_load_1rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1123 x+j_coord_offsetC,x+j_coord_offsetD,
1126 /* Calculate displacement vector */
1127 dx00 = _mm256_sub_pd(ix0,jx0);
1128 dy00 = _mm256_sub_pd(iy0,jy0);
1129 dz00 = _mm256_sub_pd(iz0,jz0);
1130 dx10 = _mm256_sub_pd(ix1,jx0);
1131 dy10 = _mm256_sub_pd(iy1,jy0);
1132 dz10 = _mm256_sub_pd(iz1,jz0);
1133 dx20 = _mm256_sub_pd(ix2,jx0);
1134 dy20 = _mm256_sub_pd(iy2,jy0);
1135 dz20 = _mm256_sub_pd(iz2,jz0);
1136 dx30 = _mm256_sub_pd(ix3,jx0);
1137 dy30 = _mm256_sub_pd(iy3,jy0);
1138 dz30 = _mm256_sub_pd(iz3,jz0);
1140 /* Calculate squared distance and things based on it */
1141 rsq00 = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1142 rsq10 = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1143 rsq20 = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1144 rsq30 = gmx_mm256_calc_rsq_pd(dx30,dy30,dz30);
1146 rinv10 = gmx_mm256_invsqrt_pd(rsq10);
1147 rinv20 = gmx_mm256_invsqrt_pd(rsq20);
1148 rinv30 = gmx_mm256_invsqrt_pd(rsq30);
1150 rinvsq00 = gmx_mm256_inv_pd(rsq00);
1151 rinvsq10 = _mm256_mul_pd(rinv10,rinv10);
1152 rinvsq20 = _mm256_mul_pd(rinv20,rinv20);
1153 rinvsq30 = _mm256_mul_pd(rinv30,rinv30);
1155 /* Load parameters for j particles */
1156 jq0 = gmx_mm256_load_4real_swizzle_pd(charge+jnrA+0,charge+jnrB+0,
1157 charge+jnrC+0,charge+jnrD+0);
1158 vdwjidx0A = 2*vdwtype[jnrA+0];
1159 vdwjidx0B = 2*vdwtype[jnrB+0];
1160 vdwjidx0C = 2*vdwtype[jnrC+0];
1161 vdwjidx0D = 2*vdwtype[jnrD+0];
1163 fjx0 = _mm256_setzero_pd();
1164 fjy0 = _mm256_setzero_pd();
1165 fjz0 = _mm256_setzero_pd();
1167 /**************************
1168 * CALCULATE INTERACTIONS *
1169 **************************/
1171 /* Compute parameters for interactions between i and j atoms */
1172 gmx_mm256_load_4pair_swizzle_pd(vdwioffsetptr0+vdwjidx0A,
1173 vdwioffsetptr0+vdwjidx0B,
1174 vdwioffsetptr0+vdwjidx0C,
1175 vdwioffsetptr0+vdwjidx0D,
1178 /* LENNARD-JONES DISPERSION/REPULSION */
1180 rinvsix = _mm256_mul_pd(_mm256_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1181 fvdw = _mm256_mul_pd(_mm256_sub_pd(_mm256_mul_pd(c12_00,rinvsix),c6_00),_mm256_mul_pd(rinvsix,rinvsq00));
1185 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1187 /* Calculate temporary vectorial force */
1188 tx = _mm256_mul_pd(fscal,dx00);
1189 ty = _mm256_mul_pd(fscal,dy00);
1190 tz = _mm256_mul_pd(fscal,dz00);
1192 /* Update vectorial force */
1193 fix0 = _mm256_add_pd(fix0,tx);
1194 fiy0 = _mm256_add_pd(fiy0,ty);
1195 fiz0 = _mm256_add_pd(fiz0,tz);
1197 fjx0 = _mm256_add_pd(fjx0,tx);
1198 fjy0 = _mm256_add_pd(fjy0,ty);
1199 fjz0 = _mm256_add_pd(fjz0,tz);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 r10 = _mm256_mul_pd(rsq10,rinv10);
1206 r10 = _mm256_andnot_pd(dummy_mask,r10);
1208 /* Compute parameters for interactions between i and j atoms */
1209 qq10 = _mm256_mul_pd(iq1,jq0);
1211 /* EWALD ELECTROSTATICS */
1213 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1214 ewrt = _mm256_mul_pd(r10,ewtabscale);
1215 ewitab = _mm256_cvttpd_epi32(ewrt);
1216 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1217 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1218 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1220 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1221 felec = _mm256_mul_pd(_mm256_mul_pd(qq10,rinv10),_mm256_sub_pd(rinvsq10,felec));
1225 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1227 /* Calculate temporary vectorial force */
1228 tx = _mm256_mul_pd(fscal,dx10);
1229 ty = _mm256_mul_pd(fscal,dy10);
1230 tz = _mm256_mul_pd(fscal,dz10);
1232 /* Update vectorial force */
1233 fix1 = _mm256_add_pd(fix1,tx);
1234 fiy1 = _mm256_add_pd(fiy1,ty);
1235 fiz1 = _mm256_add_pd(fiz1,tz);
1237 fjx0 = _mm256_add_pd(fjx0,tx);
1238 fjy0 = _mm256_add_pd(fjy0,ty);
1239 fjz0 = _mm256_add_pd(fjz0,tz);
1241 /**************************
1242 * CALCULATE INTERACTIONS *
1243 **************************/
1245 r20 = _mm256_mul_pd(rsq20,rinv20);
1246 r20 = _mm256_andnot_pd(dummy_mask,r20);
1248 /* Compute parameters for interactions between i and j atoms */
1249 qq20 = _mm256_mul_pd(iq2,jq0);
1251 /* EWALD ELECTROSTATICS */
1253 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1254 ewrt = _mm256_mul_pd(r20,ewtabscale);
1255 ewitab = _mm256_cvttpd_epi32(ewrt);
1256 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1257 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1258 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1260 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1261 felec = _mm256_mul_pd(_mm256_mul_pd(qq20,rinv20),_mm256_sub_pd(rinvsq20,felec));
1265 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1267 /* Calculate temporary vectorial force */
1268 tx = _mm256_mul_pd(fscal,dx20);
1269 ty = _mm256_mul_pd(fscal,dy20);
1270 tz = _mm256_mul_pd(fscal,dz20);
1272 /* Update vectorial force */
1273 fix2 = _mm256_add_pd(fix2,tx);
1274 fiy2 = _mm256_add_pd(fiy2,ty);
1275 fiz2 = _mm256_add_pd(fiz2,tz);
1277 fjx0 = _mm256_add_pd(fjx0,tx);
1278 fjy0 = _mm256_add_pd(fjy0,ty);
1279 fjz0 = _mm256_add_pd(fjz0,tz);
1281 /**************************
1282 * CALCULATE INTERACTIONS *
1283 **************************/
1285 r30 = _mm256_mul_pd(rsq30,rinv30);
1286 r30 = _mm256_andnot_pd(dummy_mask,r30);
1288 /* Compute parameters for interactions between i and j atoms */
1289 qq30 = _mm256_mul_pd(iq3,jq0);
1291 /* EWALD ELECTROSTATICS */
1293 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1294 ewrt = _mm256_mul_pd(r30,ewtabscale);
1295 ewitab = _mm256_cvttpd_epi32(ewrt);
1296 eweps = _mm256_sub_pd(ewrt,_mm256_round_pd(ewrt, _MM_FROUND_FLOOR));
1297 gmx_mm256_load_4pair_swizzle_pd(ewtab + _mm_extract_epi32(ewitab,0),ewtab + _mm_extract_epi32(ewitab,1),
1298 ewtab + _mm_extract_epi32(ewitab,2),ewtab + _mm_extract_epi32(ewitab,3),
1300 felec = _mm256_add_pd(_mm256_mul_pd( _mm256_sub_pd(one,eweps),ewtabF),_mm256_mul_pd(eweps,ewtabFn));
1301 felec = _mm256_mul_pd(_mm256_mul_pd(qq30,rinv30),_mm256_sub_pd(rinvsq30,felec));
1305 fscal = _mm256_andnot_pd(dummy_mask,fscal);
1307 /* Calculate temporary vectorial force */
1308 tx = _mm256_mul_pd(fscal,dx30);
1309 ty = _mm256_mul_pd(fscal,dy30);
1310 tz = _mm256_mul_pd(fscal,dz30);
1312 /* Update vectorial force */
1313 fix3 = _mm256_add_pd(fix3,tx);
1314 fiy3 = _mm256_add_pd(fiy3,ty);
1315 fiz3 = _mm256_add_pd(fiz3,tz);
1317 fjx0 = _mm256_add_pd(fjx0,tx);
1318 fjy0 = _mm256_add_pd(fjy0,ty);
1319 fjz0 = _mm256_add_pd(fjz0,tz);
1321 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1322 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1323 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1324 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1326 gmx_mm256_decrement_1rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1328 /* Inner loop uses 141 flops */
1331 /* End of innermost loop */
1333 gmx_mm256_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1334 f+i_coord_offset,fshift+i_shift_offset);
1336 /* Increment number of inner iterations */
1337 inneriter += j_index_end - j_index_start;
1339 /* Outer loop uses 24 flops */
1342 /* Increment number of outer iterations */
1345 /* Update outer/inner flops */
1347 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*141);