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36 * Note: this file was generated by the GROMACS avx_256_single 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_single.h"
48 #include "kernelutil_x86_avx_256_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_avx_256_single
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_VF_avx_256_single
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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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 jnrE,jnrF,jnrG,jnrH;
76 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
77 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
80 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
82 real *shiftvec,*fshift,*x,*f;
83 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
85 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 real * vdwioffsetptr0;
87 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
89 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
94 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
98 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
100 __m128i ewitab_lo,ewitab_hi;
101 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
102 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
104 __m256 dummy_mask,cutoff_mask;
105 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
106 __m256 one = _mm256_set1_ps(1.0);
107 __m256 two = _mm256_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm256_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
126 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
127 beta2 = _mm256_mul_ps(beta,beta);
128 beta3 = _mm256_mul_ps(beta,beta2);
130 ewtab = fr->ic->tabq_coul_FDV0;
131 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
132 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
134 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
135 rcutoff_scalar = fr->rcoulomb;
136 rcutoff = _mm256_set1_ps(rcutoff_scalar);
137 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
139 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
140 rvdw = _mm256_set1_ps(fr->rvdw);
142 /* Avoid stupid compiler warnings */
143 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
156 for(iidx=0;iidx<4*DIM;iidx++)
161 /* Start outer loop over neighborlists */
162 for(iidx=0; iidx<nri; iidx++)
164 /* Load shift vector for this list */
165 i_shift_offset = DIM*shiftidx[iidx];
167 /* Load limits for loop over neighbors */
168 j_index_start = jindex[iidx];
169 j_index_end = jindex[iidx+1];
171 /* Get outer coordinate index */
173 i_coord_offset = DIM*inr;
175 /* Load i particle coords and add shift vector */
176 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
178 fix0 = _mm256_setzero_ps();
179 fiy0 = _mm256_setzero_ps();
180 fiz0 = _mm256_setzero_ps();
182 /* Load parameters for i particles */
183 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
184 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
186 /* Reset potential sums */
187 velecsum = _mm256_setzero_ps();
188 vvdwsum = _mm256_setzero_ps();
190 /* Start inner kernel loop */
191 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
194 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
205 j_coord_offsetC = DIM*jnrC;
206 j_coord_offsetD = DIM*jnrD;
207 j_coord_offsetE = DIM*jnrE;
208 j_coord_offsetF = DIM*jnrF;
209 j_coord_offsetG = DIM*jnrG;
210 j_coord_offsetH = DIM*jnrH;
212 /* load j atom coordinates */
213 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
214 x+j_coord_offsetC,x+j_coord_offsetD,
215 x+j_coord_offsetE,x+j_coord_offsetF,
216 x+j_coord_offsetG,x+j_coord_offsetH,
219 /* Calculate displacement vector */
220 dx00 = _mm256_sub_ps(ix0,jx0);
221 dy00 = _mm256_sub_ps(iy0,jy0);
222 dz00 = _mm256_sub_ps(iz0,jz0);
224 /* Calculate squared distance and things based on it */
225 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
227 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
229 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
231 /* Load parameters for j particles */
232 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
233 charge+jnrC+0,charge+jnrD+0,
234 charge+jnrE+0,charge+jnrF+0,
235 charge+jnrG+0,charge+jnrH+0);
236 vdwjidx0A = 2*vdwtype[jnrA+0];
237 vdwjidx0B = 2*vdwtype[jnrB+0];
238 vdwjidx0C = 2*vdwtype[jnrC+0];
239 vdwjidx0D = 2*vdwtype[jnrD+0];
240 vdwjidx0E = 2*vdwtype[jnrE+0];
241 vdwjidx0F = 2*vdwtype[jnrF+0];
242 vdwjidx0G = 2*vdwtype[jnrG+0];
243 vdwjidx0H = 2*vdwtype[jnrH+0];
245 /**************************
246 * CALCULATE INTERACTIONS *
247 **************************/
249 if (gmx_mm256_any_lt(rsq00,rcutoff2))
252 r00 = _mm256_mul_ps(rsq00,rinv00);
254 /* Compute parameters for interactions between i and j atoms */
255 qq00 = _mm256_mul_ps(iq0,jq0);
256 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
257 vdwioffsetptr0+vdwjidx0B,
258 vdwioffsetptr0+vdwjidx0C,
259 vdwioffsetptr0+vdwjidx0D,
260 vdwioffsetptr0+vdwjidx0E,
261 vdwioffsetptr0+vdwjidx0F,
262 vdwioffsetptr0+vdwjidx0G,
263 vdwioffsetptr0+vdwjidx0H,
266 /* EWALD ELECTROSTATICS */
268 /* Analytical PME correction */
269 zeta2 = _mm256_mul_ps(beta2,rsq00);
270 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
271 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
272 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
273 felec = _mm256_mul_ps(qq00,felec);
274 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
275 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
276 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
277 velec = _mm256_mul_ps(qq00,velec);
279 /* LENNARD-JONES DISPERSION/REPULSION */
281 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
282 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
283 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
284 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
285 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
286 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
288 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
290 /* Update potential sum for this i atom from the interaction with this j atom. */
291 velec = _mm256_and_ps(velec,cutoff_mask);
292 velecsum = _mm256_add_ps(velecsum,velec);
293 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
294 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
296 fscal = _mm256_add_ps(felec,fvdw);
298 fscal = _mm256_and_ps(fscal,cutoff_mask);
300 /* Calculate temporary vectorial force */
301 tx = _mm256_mul_ps(fscal,dx00);
302 ty = _mm256_mul_ps(fscal,dy00);
303 tz = _mm256_mul_ps(fscal,dz00);
305 /* Update vectorial force */
306 fix0 = _mm256_add_ps(fix0,tx);
307 fiy0 = _mm256_add_ps(fiy0,ty);
308 fiz0 = _mm256_add_ps(fiz0,tz);
310 fjptrA = f+j_coord_offsetA;
311 fjptrB = f+j_coord_offsetB;
312 fjptrC = f+j_coord_offsetC;
313 fjptrD = f+j_coord_offsetD;
314 fjptrE = f+j_coord_offsetE;
315 fjptrF = f+j_coord_offsetF;
316 fjptrG = f+j_coord_offsetG;
317 fjptrH = f+j_coord_offsetH;
318 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
322 /* Inner loop uses 127 flops */
328 /* Get j neighbor index, and coordinate index */
329 jnrlistA = jjnr[jidx];
330 jnrlistB = jjnr[jidx+1];
331 jnrlistC = jjnr[jidx+2];
332 jnrlistD = jjnr[jidx+3];
333 jnrlistE = jjnr[jidx+4];
334 jnrlistF = jjnr[jidx+5];
335 jnrlistG = jjnr[jidx+6];
336 jnrlistH = jjnr[jidx+7];
337 /* Sign of each element will be negative for non-real atoms.
338 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
339 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
341 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
342 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
344 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
345 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
346 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
347 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
348 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
349 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
350 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
351 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
352 j_coord_offsetA = DIM*jnrA;
353 j_coord_offsetB = DIM*jnrB;
354 j_coord_offsetC = DIM*jnrC;
355 j_coord_offsetD = DIM*jnrD;
356 j_coord_offsetE = DIM*jnrE;
357 j_coord_offsetF = DIM*jnrF;
358 j_coord_offsetG = DIM*jnrG;
359 j_coord_offsetH = DIM*jnrH;
361 /* load j atom coordinates */
362 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
363 x+j_coord_offsetC,x+j_coord_offsetD,
364 x+j_coord_offsetE,x+j_coord_offsetF,
365 x+j_coord_offsetG,x+j_coord_offsetH,
368 /* Calculate displacement vector */
369 dx00 = _mm256_sub_ps(ix0,jx0);
370 dy00 = _mm256_sub_ps(iy0,jy0);
371 dz00 = _mm256_sub_ps(iz0,jz0);
373 /* Calculate squared distance and things based on it */
374 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
376 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
378 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
380 /* Load parameters for j particles */
381 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
382 charge+jnrC+0,charge+jnrD+0,
383 charge+jnrE+0,charge+jnrF+0,
384 charge+jnrG+0,charge+jnrH+0);
385 vdwjidx0A = 2*vdwtype[jnrA+0];
386 vdwjidx0B = 2*vdwtype[jnrB+0];
387 vdwjidx0C = 2*vdwtype[jnrC+0];
388 vdwjidx0D = 2*vdwtype[jnrD+0];
389 vdwjidx0E = 2*vdwtype[jnrE+0];
390 vdwjidx0F = 2*vdwtype[jnrF+0];
391 vdwjidx0G = 2*vdwtype[jnrG+0];
392 vdwjidx0H = 2*vdwtype[jnrH+0];
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
398 if (gmx_mm256_any_lt(rsq00,rcutoff2))
401 r00 = _mm256_mul_ps(rsq00,rinv00);
402 r00 = _mm256_andnot_ps(dummy_mask,r00);
404 /* Compute parameters for interactions between i and j atoms */
405 qq00 = _mm256_mul_ps(iq0,jq0);
406 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
407 vdwioffsetptr0+vdwjidx0B,
408 vdwioffsetptr0+vdwjidx0C,
409 vdwioffsetptr0+vdwjidx0D,
410 vdwioffsetptr0+vdwjidx0E,
411 vdwioffsetptr0+vdwjidx0F,
412 vdwioffsetptr0+vdwjidx0G,
413 vdwioffsetptr0+vdwjidx0H,
416 /* EWALD ELECTROSTATICS */
418 /* Analytical PME correction */
419 zeta2 = _mm256_mul_ps(beta2,rsq00);
420 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
421 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
422 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
423 felec = _mm256_mul_ps(qq00,felec);
424 pmecorrV = gmx_mm256_pmecorrV_ps(zeta2);
425 pmecorrV = _mm256_mul_ps(pmecorrV,beta);
426 velec = _mm256_sub_ps(_mm256_sub_ps(rinv00,sh_ewald),pmecorrV);
427 velec = _mm256_mul_ps(qq00,velec);
429 /* LENNARD-JONES DISPERSION/REPULSION */
431 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
432 vvdw6 = _mm256_mul_ps(c6_00,rinvsix);
433 vvdw12 = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
434 vvdw = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
435 _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
436 fvdw = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
438 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
440 /* Update potential sum for this i atom from the interaction with this j atom. */
441 velec = _mm256_and_ps(velec,cutoff_mask);
442 velec = _mm256_andnot_ps(dummy_mask,velec);
443 velecsum = _mm256_add_ps(velecsum,velec);
444 vvdw = _mm256_and_ps(vvdw,cutoff_mask);
445 vvdw = _mm256_andnot_ps(dummy_mask,vvdw);
446 vvdwsum = _mm256_add_ps(vvdwsum,vvdw);
448 fscal = _mm256_add_ps(felec,fvdw);
450 fscal = _mm256_and_ps(fscal,cutoff_mask);
452 fscal = _mm256_andnot_ps(dummy_mask,fscal);
454 /* Calculate temporary vectorial force */
455 tx = _mm256_mul_ps(fscal,dx00);
456 ty = _mm256_mul_ps(fscal,dy00);
457 tz = _mm256_mul_ps(fscal,dz00);
459 /* Update vectorial force */
460 fix0 = _mm256_add_ps(fix0,tx);
461 fiy0 = _mm256_add_ps(fiy0,ty);
462 fiz0 = _mm256_add_ps(fiz0,tz);
464 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
465 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
466 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
467 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
468 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
469 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
470 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
471 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
472 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
476 /* Inner loop uses 128 flops */
479 /* End of innermost loop */
481 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
482 f+i_coord_offset,fshift+i_shift_offset);
485 /* Update potential energies */
486 gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
487 gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
489 /* Increment number of inner iterations */
490 inneriter += j_index_end - j_index_start;
492 /* Outer loop uses 9 flops */
495 /* Increment number of outer iterations */
498 /* Update outer/inner flops */
500 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*128);
503 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_256_single
504 * Electrostatics interaction: Ewald
505 * VdW interaction: LennardJones
506 * Geometry: Particle-Particle
507 * Calculate force/pot: Force
510 nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_avx_256_single
511 (t_nblist * gmx_restrict nlist,
512 rvec * gmx_restrict xx,
513 rvec * gmx_restrict ff,
514 t_forcerec * gmx_restrict fr,
515 t_mdatoms * gmx_restrict mdatoms,
516 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
517 t_nrnb * gmx_restrict nrnb)
519 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
520 * just 0 for non-waters.
521 * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
522 * jnr indices corresponding to data put in the four positions in the SIMD register.
524 int i_shift_offset,i_coord_offset,outeriter,inneriter;
525 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
526 int jnrA,jnrB,jnrC,jnrD;
527 int jnrE,jnrF,jnrG,jnrH;
528 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
529 int jnrlistE,jnrlistF,jnrlistG,jnrlistH;
530 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
531 int j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
532 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
534 real *shiftvec,*fshift,*x,*f;
535 real *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
537 __m256 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
538 real * vdwioffsetptr0;
539 __m256 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
540 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
541 __m256 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
542 __m256 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
543 __m256 velec,felec,velecsum,facel,crf,krf,krf2;
546 __m256 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
549 __m256 one_sixth = _mm256_set1_ps(1.0/6.0);
550 __m256 one_twelfth = _mm256_set1_ps(1.0/12.0);
552 __m128i ewitab_lo,ewitab_hi;
553 __m256 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
554 __m256 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
556 __m256 dummy_mask,cutoff_mask;
557 __m256 signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
558 __m256 one = _mm256_set1_ps(1.0);
559 __m256 two = _mm256_set1_ps(2.0);
565 jindex = nlist->jindex;
567 shiftidx = nlist->shift;
569 shiftvec = fr->shift_vec[0];
570 fshift = fr->fshift[0];
571 facel = _mm256_set1_ps(fr->epsfac);
572 charge = mdatoms->chargeA;
573 nvdwtype = fr->ntype;
575 vdwtype = mdatoms->typeA;
577 sh_ewald = _mm256_set1_ps(fr->ic->sh_ewald);
578 beta = _mm256_set1_ps(fr->ic->ewaldcoeff_q);
579 beta2 = _mm256_mul_ps(beta,beta);
580 beta3 = _mm256_mul_ps(beta,beta2);
582 ewtab = fr->ic->tabq_coul_F;
583 ewtabscale = _mm256_set1_ps(fr->ic->tabq_scale);
584 ewtabhalfspace = _mm256_set1_ps(0.5/fr->ic->tabq_scale);
586 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
587 rcutoff_scalar = fr->rcoulomb;
588 rcutoff = _mm256_set1_ps(rcutoff_scalar);
589 rcutoff2 = _mm256_mul_ps(rcutoff,rcutoff);
591 sh_vdw_invrcut6 = _mm256_set1_ps(fr->ic->sh_invrc6);
592 rvdw = _mm256_set1_ps(fr->rvdw);
594 /* Avoid stupid compiler warnings */
595 jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
608 for(iidx=0;iidx<4*DIM;iidx++)
613 /* Start outer loop over neighborlists */
614 for(iidx=0; iidx<nri; iidx++)
616 /* Load shift vector for this list */
617 i_shift_offset = DIM*shiftidx[iidx];
619 /* Load limits for loop over neighbors */
620 j_index_start = jindex[iidx];
621 j_index_end = jindex[iidx+1];
623 /* Get outer coordinate index */
625 i_coord_offset = DIM*inr;
627 /* Load i particle coords and add shift vector */
628 gmx_mm256_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
630 fix0 = _mm256_setzero_ps();
631 fiy0 = _mm256_setzero_ps();
632 fiz0 = _mm256_setzero_ps();
634 /* Load parameters for i particles */
635 iq0 = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+0]));
636 vdwioffsetptr0 = vdwparam+2*nvdwtype*vdwtype[inr+0];
638 /* Start inner kernel loop */
639 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
642 /* Get j neighbor index, and coordinate index */
651 j_coord_offsetA = DIM*jnrA;
652 j_coord_offsetB = DIM*jnrB;
653 j_coord_offsetC = DIM*jnrC;
654 j_coord_offsetD = DIM*jnrD;
655 j_coord_offsetE = DIM*jnrE;
656 j_coord_offsetF = DIM*jnrF;
657 j_coord_offsetG = DIM*jnrG;
658 j_coord_offsetH = DIM*jnrH;
660 /* load j atom coordinates */
661 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
662 x+j_coord_offsetC,x+j_coord_offsetD,
663 x+j_coord_offsetE,x+j_coord_offsetF,
664 x+j_coord_offsetG,x+j_coord_offsetH,
667 /* Calculate displacement vector */
668 dx00 = _mm256_sub_ps(ix0,jx0);
669 dy00 = _mm256_sub_ps(iy0,jy0);
670 dz00 = _mm256_sub_ps(iz0,jz0);
672 /* Calculate squared distance and things based on it */
673 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
675 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
677 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
679 /* Load parameters for j particles */
680 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
681 charge+jnrC+0,charge+jnrD+0,
682 charge+jnrE+0,charge+jnrF+0,
683 charge+jnrG+0,charge+jnrH+0);
684 vdwjidx0A = 2*vdwtype[jnrA+0];
685 vdwjidx0B = 2*vdwtype[jnrB+0];
686 vdwjidx0C = 2*vdwtype[jnrC+0];
687 vdwjidx0D = 2*vdwtype[jnrD+0];
688 vdwjidx0E = 2*vdwtype[jnrE+0];
689 vdwjidx0F = 2*vdwtype[jnrF+0];
690 vdwjidx0G = 2*vdwtype[jnrG+0];
691 vdwjidx0H = 2*vdwtype[jnrH+0];
693 /**************************
694 * CALCULATE INTERACTIONS *
695 **************************/
697 if (gmx_mm256_any_lt(rsq00,rcutoff2))
700 r00 = _mm256_mul_ps(rsq00,rinv00);
702 /* Compute parameters for interactions between i and j atoms */
703 qq00 = _mm256_mul_ps(iq0,jq0);
704 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
705 vdwioffsetptr0+vdwjidx0B,
706 vdwioffsetptr0+vdwjidx0C,
707 vdwioffsetptr0+vdwjidx0D,
708 vdwioffsetptr0+vdwjidx0E,
709 vdwioffsetptr0+vdwjidx0F,
710 vdwioffsetptr0+vdwjidx0G,
711 vdwioffsetptr0+vdwjidx0H,
714 /* EWALD ELECTROSTATICS */
716 /* Analytical PME correction */
717 zeta2 = _mm256_mul_ps(beta2,rsq00);
718 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
719 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
720 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
721 felec = _mm256_mul_ps(qq00,felec);
723 /* LENNARD-JONES DISPERSION/REPULSION */
725 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
726 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
728 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
730 fscal = _mm256_add_ps(felec,fvdw);
732 fscal = _mm256_and_ps(fscal,cutoff_mask);
734 /* Calculate temporary vectorial force */
735 tx = _mm256_mul_ps(fscal,dx00);
736 ty = _mm256_mul_ps(fscal,dy00);
737 tz = _mm256_mul_ps(fscal,dz00);
739 /* Update vectorial force */
740 fix0 = _mm256_add_ps(fix0,tx);
741 fiy0 = _mm256_add_ps(fiy0,ty);
742 fiz0 = _mm256_add_ps(fiz0,tz);
744 fjptrA = f+j_coord_offsetA;
745 fjptrB = f+j_coord_offsetB;
746 fjptrC = f+j_coord_offsetC;
747 fjptrD = f+j_coord_offsetD;
748 fjptrE = f+j_coord_offsetE;
749 fjptrF = f+j_coord_offsetF;
750 fjptrG = f+j_coord_offsetG;
751 fjptrH = f+j_coord_offsetH;
752 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
756 /* Inner loop uses 66 flops */
762 /* Get j neighbor index, and coordinate index */
763 jnrlistA = jjnr[jidx];
764 jnrlistB = jjnr[jidx+1];
765 jnrlistC = jjnr[jidx+2];
766 jnrlistD = jjnr[jidx+3];
767 jnrlistE = jjnr[jidx+4];
768 jnrlistF = jjnr[jidx+5];
769 jnrlistG = jjnr[jidx+6];
770 jnrlistH = jjnr[jidx+7];
771 /* Sign of each element will be negative for non-real atoms.
772 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
773 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
775 dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
776 gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
778 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
779 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
780 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
781 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
782 jnrE = (jnrlistE>=0) ? jnrlistE : 0;
783 jnrF = (jnrlistF>=0) ? jnrlistF : 0;
784 jnrG = (jnrlistG>=0) ? jnrlistG : 0;
785 jnrH = (jnrlistH>=0) ? jnrlistH : 0;
786 j_coord_offsetA = DIM*jnrA;
787 j_coord_offsetB = DIM*jnrB;
788 j_coord_offsetC = DIM*jnrC;
789 j_coord_offsetD = DIM*jnrD;
790 j_coord_offsetE = DIM*jnrE;
791 j_coord_offsetF = DIM*jnrF;
792 j_coord_offsetG = DIM*jnrG;
793 j_coord_offsetH = DIM*jnrH;
795 /* load j atom coordinates */
796 gmx_mm256_load_1rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
797 x+j_coord_offsetC,x+j_coord_offsetD,
798 x+j_coord_offsetE,x+j_coord_offsetF,
799 x+j_coord_offsetG,x+j_coord_offsetH,
802 /* Calculate displacement vector */
803 dx00 = _mm256_sub_ps(ix0,jx0);
804 dy00 = _mm256_sub_ps(iy0,jy0);
805 dz00 = _mm256_sub_ps(iz0,jz0);
807 /* Calculate squared distance and things based on it */
808 rsq00 = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
810 rinv00 = gmx_mm256_invsqrt_ps(rsq00);
812 rinvsq00 = _mm256_mul_ps(rinv00,rinv00);
814 /* Load parameters for j particles */
815 jq0 = gmx_mm256_load_8real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
816 charge+jnrC+0,charge+jnrD+0,
817 charge+jnrE+0,charge+jnrF+0,
818 charge+jnrG+0,charge+jnrH+0);
819 vdwjidx0A = 2*vdwtype[jnrA+0];
820 vdwjidx0B = 2*vdwtype[jnrB+0];
821 vdwjidx0C = 2*vdwtype[jnrC+0];
822 vdwjidx0D = 2*vdwtype[jnrD+0];
823 vdwjidx0E = 2*vdwtype[jnrE+0];
824 vdwjidx0F = 2*vdwtype[jnrF+0];
825 vdwjidx0G = 2*vdwtype[jnrG+0];
826 vdwjidx0H = 2*vdwtype[jnrH+0];
828 /**************************
829 * CALCULATE INTERACTIONS *
830 **************************/
832 if (gmx_mm256_any_lt(rsq00,rcutoff2))
835 r00 = _mm256_mul_ps(rsq00,rinv00);
836 r00 = _mm256_andnot_ps(dummy_mask,r00);
838 /* Compute parameters for interactions between i and j atoms */
839 qq00 = _mm256_mul_ps(iq0,jq0);
840 gmx_mm256_load_8pair_swizzle_ps(vdwioffsetptr0+vdwjidx0A,
841 vdwioffsetptr0+vdwjidx0B,
842 vdwioffsetptr0+vdwjidx0C,
843 vdwioffsetptr0+vdwjidx0D,
844 vdwioffsetptr0+vdwjidx0E,
845 vdwioffsetptr0+vdwjidx0F,
846 vdwioffsetptr0+vdwjidx0G,
847 vdwioffsetptr0+vdwjidx0H,
850 /* EWALD ELECTROSTATICS */
852 /* Analytical PME correction */
853 zeta2 = _mm256_mul_ps(beta2,rsq00);
854 rinv3 = _mm256_mul_ps(rinvsq00,rinv00);
855 pmecorrF = gmx_mm256_pmecorrF_ps(zeta2);
856 felec = _mm256_add_ps( _mm256_mul_ps(pmecorrF,beta3), rinv3);
857 felec = _mm256_mul_ps(qq00,felec);
859 /* LENNARD-JONES DISPERSION/REPULSION */
861 rinvsix = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
862 fvdw = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
864 cutoff_mask = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
866 fscal = _mm256_add_ps(felec,fvdw);
868 fscal = _mm256_and_ps(fscal,cutoff_mask);
870 fscal = _mm256_andnot_ps(dummy_mask,fscal);
872 /* Calculate temporary vectorial force */
873 tx = _mm256_mul_ps(fscal,dx00);
874 ty = _mm256_mul_ps(fscal,dy00);
875 tz = _mm256_mul_ps(fscal,dz00);
877 /* Update vectorial force */
878 fix0 = _mm256_add_ps(fix0,tx);
879 fiy0 = _mm256_add_ps(fiy0,ty);
880 fiz0 = _mm256_add_ps(fiz0,tz);
882 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
883 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
884 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
885 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
886 fjptrE = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
887 fjptrF = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
888 fjptrG = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
889 fjptrH = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
890 gmx_mm256_decrement_1rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,tx,ty,tz);
894 /* Inner loop uses 67 flops */
897 /* End of innermost loop */
899 gmx_mm256_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
900 f+i_coord_offset,fshift+i_shift_offset);
902 /* Increment number of inner iterations */
903 inneriter += j_index_end - j_index_start;
905 /* Outer loop uses 7 flops */
908 /* Increment number of outer iterations */
911 /* Update outer/inner flops */
913 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*67);