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36 * Note: this file was generated by the GROMACS avx_128_fma_single 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_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_128_fma_single
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water3-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_avx_128_fma_single
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_128, 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 j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
91 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
92 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
93 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
96 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
103 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
108 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
109 __m128 one_half = _mm_set1_ps(0.5);
110 __m128 minus_one = _mm_set1_ps(-1.0);
112 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
113 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
115 __m128 dummy_mask,cutoff_mask;
116 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
117 __m128 one = _mm_set1_ps(1.0);
118 __m128 two = _mm_set1_ps(2.0);
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm_set1_ps(fr->epsfac);
131 charge = mdatoms->chargeA;
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
135 vdwgridparam = fr->ljpme_c6grid;
136 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
137 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
138 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
140 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
141 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
142 beta2 = _mm_mul_ps(beta,beta);
143 beta3 = _mm_mul_ps(beta,beta2);
144 ewtab = fr->ic->tabq_coul_FDV0;
145 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
146 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
148 /* Setup water-specific parameters */
149 inr = nlist->iinr[0];
150 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
151 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
152 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
153 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
155 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
156 rcutoff_scalar = fr->rcoulomb;
157 rcutoff = _mm_set1_ps(rcutoff_scalar);
158 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
160 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
161 rvdw = _mm_set1_ps(fr->rvdw);
163 /* Avoid stupid compiler warnings */
164 jnrA = jnrB = jnrC = jnrD = 0;
173 for(iidx=0;iidx<4*DIM;iidx++)
178 /* Start outer loop over neighborlists */
179 for(iidx=0; iidx<nri; iidx++)
181 /* Load shift vector for this list */
182 i_shift_offset = DIM*shiftidx[iidx];
184 /* Load limits for loop over neighbors */
185 j_index_start = jindex[iidx];
186 j_index_end = jindex[iidx+1];
188 /* Get outer coordinate index */
190 i_coord_offset = DIM*inr;
192 /* Load i particle coords and add shift vector */
193 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
194 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
196 fix0 = _mm_setzero_ps();
197 fiy0 = _mm_setzero_ps();
198 fiz0 = _mm_setzero_ps();
199 fix1 = _mm_setzero_ps();
200 fiy1 = _mm_setzero_ps();
201 fiz1 = _mm_setzero_ps();
202 fix2 = _mm_setzero_ps();
203 fiy2 = _mm_setzero_ps();
204 fiz2 = _mm_setzero_ps();
206 /* Reset potential sums */
207 velecsum = _mm_setzero_ps();
208 vvdwsum = _mm_setzero_ps();
210 /* Start inner kernel loop */
211 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
214 /* Get j neighbor index, and coordinate index */
219 j_coord_offsetA = DIM*jnrA;
220 j_coord_offsetB = DIM*jnrB;
221 j_coord_offsetC = DIM*jnrC;
222 j_coord_offsetD = DIM*jnrD;
224 /* load j atom coordinates */
225 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
226 x+j_coord_offsetC,x+j_coord_offsetD,
229 /* Calculate displacement vector */
230 dx00 = _mm_sub_ps(ix0,jx0);
231 dy00 = _mm_sub_ps(iy0,jy0);
232 dz00 = _mm_sub_ps(iz0,jz0);
233 dx10 = _mm_sub_ps(ix1,jx0);
234 dy10 = _mm_sub_ps(iy1,jy0);
235 dz10 = _mm_sub_ps(iz1,jz0);
236 dx20 = _mm_sub_ps(ix2,jx0);
237 dy20 = _mm_sub_ps(iy2,jy0);
238 dz20 = _mm_sub_ps(iz2,jz0);
240 /* Calculate squared distance and things based on it */
241 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
242 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
243 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
245 rinv00 = gmx_mm_invsqrt_ps(rsq00);
246 rinv10 = gmx_mm_invsqrt_ps(rsq10);
247 rinv20 = gmx_mm_invsqrt_ps(rsq20);
249 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
250 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
251 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
253 /* Load parameters for j particles */
254 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
255 charge+jnrC+0,charge+jnrD+0);
256 vdwjidx0A = 2*vdwtype[jnrA+0];
257 vdwjidx0B = 2*vdwtype[jnrB+0];
258 vdwjidx0C = 2*vdwtype[jnrC+0];
259 vdwjidx0D = 2*vdwtype[jnrD+0];
261 fjx0 = _mm_setzero_ps();
262 fjy0 = _mm_setzero_ps();
263 fjz0 = _mm_setzero_ps();
265 /**************************
266 * CALCULATE INTERACTIONS *
267 **************************/
269 if (gmx_mm_any_lt(rsq00,rcutoff2))
272 r00 = _mm_mul_ps(rsq00,rinv00);
274 /* Compute parameters for interactions between i and j atoms */
275 qq00 = _mm_mul_ps(iq0,jq0);
276 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
277 vdwparam+vdwioffset0+vdwjidx0B,
278 vdwparam+vdwioffset0+vdwjidx0C,
279 vdwparam+vdwioffset0+vdwjidx0D,
282 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
283 vdwgridparam+vdwioffset0+vdwjidx0B,
284 vdwgridparam+vdwioffset0+vdwjidx0C,
285 vdwgridparam+vdwioffset0+vdwjidx0D);
287 /* EWALD ELECTROSTATICS */
289 /* Analytical PME correction */
290 zeta2 = _mm_mul_ps(beta2,rsq00);
291 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
292 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
293 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
294 felec = _mm_mul_ps(qq00,felec);
295 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
296 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
297 velec = _mm_mul_ps(qq00,velec);
299 /* Analytical LJ-PME */
300 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
301 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
302 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
303 exponent = gmx_simd_exp_r(ewcljrsq);
304 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
305 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
306 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
307 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
308 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
309 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
310 _mm_mul_ps(_mm_sub_ps(vvdw6,_mm_macc_ps(c6grid_00,sh_lj_ewald,_mm_mul_ps(c6_00,sh_vdw_invrcut6))),one_sixth));
311 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
312 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
314 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velec = _mm_and_ps(velec,cutoff_mask);
318 velecsum = _mm_add_ps(velecsum,velec);
319 vvdw = _mm_and_ps(vvdw,cutoff_mask);
320 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
322 fscal = _mm_add_ps(felec,fvdw);
324 fscal = _mm_and_ps(fscal,cutoff_mask);
326 /* Update vectorial force */
327 fix0 = _mm_macc_ps(dx00,fscal,fix0);
328 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
329 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
331 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
332 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
333 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
341 if (gmx_mm_any_lt(rsq10,rcutoff2))
344 r10 = _mm_mul_ps(rsq10,rinv10);
346 /* Compute parameters for interactions between i and j atoms */
347 qq10 = _mm_mul_ps(iq1,jq0);
349 /* EWALD ELECTROSTATICS */
351 /* Analytical PME correction */
352 zeta2 = _mm_mul_ps(beta2,rsq10);
353 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
354 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
355 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
356 felec = _mm_mul_ps(qq10,felec);
357 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
358 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv10,sh_ewald));
359 velec = _mm_mul_ps(qq10,velec);
361 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velec = _mm_and_ps(velec,cutoff_mask);
365 velecsum = _mm_add_ps(velecsum,velec);
369 fscal = _mm_and_ps(fscal,cutoff_mask);
371 /* Update vectorial force */
372 fix1 = _mm_macc_ps(dx10,fscal,fix1);
373 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
374 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
376 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
377 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
378 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
382 /**************************
383 * CALCULATE INTERACTIONS *
384 **************************/
386 if (gmx_mm_any_lt(rsq20,rcutoff2))
389 r20 = _mm_mul_ps(rsq20,rinv20);
391 /* Compute parameters for interactions between i and j atoms */
392 qq20 = _mm_mul_ps(iq2,jq0);
394 /* EWALD ELECTROSTATICS */
396 /* Analytical PME correction */
397 zeta2 = _mm_mul_ps(beta2,rsq20);
398 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
399 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
400 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
401 felec = _mm_mul_ps(qq20,felec);
402 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
403 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv20,sh_ewald));
404 velec = _mm_mul_ps(qq20,velec);
406 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
408 /* Update potential sum for this i atom from the interaction with this j atom. */
409 velec = _mm_and_ps(velec,cutoff_mask);
410 velecsum = _mm_add_ps(velecsum,velec);
414 fscal = _mm_and_ps(fscal,cutoff_mask);
416 /* Update vectorial force */
417 fix2 = _mm_macc_ps(dx20,fscal,fix2);
418 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
419 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
421 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
422 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
423 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
427 fjptrA = f+j_coord_offsetA;
428 fjptrB = f+j_coord_offsetB;
429 fjptrC = f+j_coord_offsetC;
430 fjptrD = f+j_coord_offsetD;
432 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
434 /* Inner loop uses 129 flops */
440 /* Get j neighbor index, and coordinate index */
441 jnrlistA = jjnr[jidx];
442 jnrlistB = jjnr[jidx+1];
443 jnrlistC = jjnr[jidx+2];
444 jnrlistD = jjnr[jidx+3];
445 /* Sign of each element will be negative for non-real atoms.
446 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
447 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
449 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
450 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
451 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
452 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
453 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
454 j_coord_offsetA = DIM*jnrA;
455 j_coord_offsetB = DIM*jnrB;
456 j_coord_offsetC = DIM*jnrC;
457 j_coord_offsetD = DIM*jnrD;
459 /* load j atom coordinates */
460 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
461 x+j_coord_offsetC,x+j_coord_offsetD,
464 /* Calculate displacement vector */
465 dx00 = _mm_sub_ps(ix0,jx0);
466 dy00 = _mm_sub_ps(iy0,jy0);
467 dz00 = _mm_sub_ps(iz0,jz0);
468 dx10 = _mm_sub_ps(ix1,jx0);
469 dy10 = _mm_sub_ps(iy1,jy0);
470 dz10 = _mm_sub_ps(iz1,jz0);
471 dx20 = _mm_sub_ps(ix2,jx0);
472 dy20 = _mm_sub_ps(iy2,jy0);
473 dz20 = _mm_sub_ps(iz2,jz0);
475 /* Calculate squared distance and things based on it */
476 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
477 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
478 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
480 rinv00 = gmx_mm_invsqrt_ps(rsq00);
481 rinv10 = gmx_mm_invsqrt_ps(rsq10);
482 rinv20 = gmx_mm_invsqrt_ps(rsq20);
484 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
485 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
486 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
488 /* Load parameters for j particles */
489 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
490 charge+jnrC+0,charge+jnrD+0);
491 vdwjidx0A = 2*vdwtype[jnrA+0];
492 vdwjidx0B = 2*vdwtype[jnrB+0];
493 vdwjidx0C = 2*vdwtype[jnrC+0];
494 vdwjidx0D = 2*vdwtype[jnrD+0];
496 fjx0 = _mm_setzero_ps();
497 fjy0 = _mm_setzero_ps();
498 fjz0 = _mm_setzero_ps();
500 /**************************
501 * CALCULATE INTERACTIONS *
502 **************************/
504 if (gmx_mm_any_lt(rsq00,rcutoff2))
507 r00 = _mm_mul_ps(rsq00,rinv00);
508 r00 = _mm_andnot_ps(dummy_mask,r00);
510 /* Compute parameters for interactions between i and j atoms */
511 qq00 = _mm_mul_ps(iq0,jq0);
512 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
513 vdwparam+vdwioffset0+vdwjidx0B,
514 vdwparam+vdwioffset0+vdwjidx0C,
515 vdwparam+vdwioffset0+vdwjidx0D,
518 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
519 vdwgridparam+vdwioffset0+vdwjidx0B,
520 vdwgridparam+vdwioffset0+vdwjidx0C,
521 vdwgridparam+vdwioffset0+vdwjidx0D);
523 /* EWALD ELECTROSTATICS */
525 /* Analytical PME correction */
526 zeta2 = _mm_mul_ps(beta2,rsq00);
527 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
528 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
529 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
530 felec = _mm_mul_ps(qq00,felec);
531 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
532 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv00,sh_ewald));
533 velec = _mm_mul_ps(qq00,velec);
535 /* Analytical LJ-PME */
536 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
537 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
538 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
539 exponent = gmx_simd_exp_r(ewcljrsq);
540 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
541 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
542 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
543 vvdw6 = _mm_mul_ps(_mm_macc_ps(-c6grid_00,_mm_sub_ps(one,poly),c6_00),rinvsix);
544 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
545 vvdw = _mm_msub_ps(_mm_nmacc_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
546 _mm_mul_ps(_mm_sub_ps(vvdw6,_mm_macc_ps(c6grid_00,sh_lj_ewald,_mm_mul_ps(c6_00,sh_vdw_invrcut6))),one_sixth));
547 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
548 fvdw = _mm_mul_ps(_mm_add_ps(vvdw12,_mm_msub_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6),vvdw6)),rinvsq00);
550 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
552 /* Update potential sum for this i atom from the interaction with this j atom. */
553 velec = _mm_and_ps(velec,cutoff_mask);
554 velec = _mm_andnot_ps(dummy_mask,velec);
555 velecsum = _mm_add_ps(velecsum,velec);
556 vvdw = _mm_and_ps(vvdw,cutoff_mask);
557 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
558 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
560 fscal = _mm_add_ps(felec,fvdw);
562 fscal = _mm_and_ps(fscal,cutoff_mask);
564 fscal = _mm_andnot_ps(dummy_mask,fscal);
566 /* Update vectorial force */
567 fix0 = _mm_macc_ps(dx00,fscal,fix0);
568 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
569 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
571 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
572 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
573 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 if (gmx_mm_any_lt(rsq10,rcutoff2))
584 r10 = _mm_mul_ps(rsq10,rinv10);
585 r10 = _mm_andnot_ps(dummy_mask,r10);
587 /* Compute parameters for interactions between i and j atoms */
588 qq10 = _mm_mul_ps(iq1,jq0);
590 /* EWALD ELECTROSTATICS */
592 /* Analytical PME correction */
593 zeta2 = _mm_mul_ps(beta2,rsq10);
594 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
595 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
596 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
597 felec = _mm_mul_ps(qq10,felec);
598 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
599 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv10,sh_ewald));
600 velec = _mm_mul_ps(qq10,velec);
602 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
604 /* Update potential sum for this i atom from the interaction with this j atom. */
605 velec = _mm_and_ps(velec,cutoff_mask);
606 velec = _mm_andnot_ps(dummy_mask,velec);
607 velecsum = _mm_add_ps(velecsum,velec);
611 fscal = _mm_and_ps(fscal,cutoff_mask);
613 fscal = _mm_andnot_ps(dummy_mask,fscal);
615 /* Update vectorial force */
616 fix1 = _mm_macc_ps(dx10,fscal,fix1);
617 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
618 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
620 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
621 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
622 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
626 /**************************
627 * CALCULATE INTERACTIONS *
628 **************************/
630 if (gmx_mm_any_lt(rsq20,rcutoff2))
633 r20 = _mm_mul_ps(rsq20,rinv20);
634 r20 = _mm_andnot_ps(dummy_mask,r20);
636 /* Compute parameters for interactions between i and j atoms */
637 qq20 = _mm_mul_ps(iq2,jq0);
639 /* EWALD ELECTROSTATICS */
641 /* Analytical PME correction */
642 zeta2 = _mm_mul_ps(beta2,rsq20);
643 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
644 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
645 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
646 felec = _mm_mul_ps(qq20,felec);
647 pmecorrV = gmx_mm_pmecorrV_ps(zeta2);
648 velec = _mm_nmacc_ps(pmecorrV,beta,_mm_sub_ps(rinv20,sh_ewald));
649 velec = _mm_mul_ps(qq20,velec);
651 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
653 /* Update potential sum for this i atom from the interaction with this j atom. */
654 velec = _mm_and_ps(velec,cutoff_mask);
655 velec = _mm_andnot_ps(dummy_mask,velec);
656 velecsum = _mm_add_ps(velecsum,velec);
660 fscal = _mm_and_ps(fscal,cutoff_mask);
662 fscal = _mm_andnot_ps(dummy_mask,fscal);
664 /* Update vectorial force */
665 fix2 = _mm_macc_ps(dx20,fscal,fix2);
666 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
667 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
669 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
670 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
671 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
675 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
676 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
677 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
678 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
680 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
682 /* Inner loop uses 132 flops */
685 /* End of innermost loop */
687 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
688 f+i_coord_offset,fshift+i_shift_offset);
691 /* Update potential energies */
692 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
693 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
695 /* Increment number of inner iterations */
696 inneriter += j_index_end - j_index_start;
698 /* Outer loop uses 20 flops */
701 /* Increment number of outer iterations */
704 /* Update outer/inner flops */
706 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*132);
709 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_128_fma_single
710 * Electrostatics interaction: Ewald
711 * VdW interaction: LJEwald
712 * Geometry: Water3-Particle
713 * Calculate force/pot: Force
716 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_avx_128_fma_single
717 (t_nblist * gmx_restrict nlist,
718 rvec * gmx_restrict xx,
719 rvec * gmx_restrict ff,
720 t_forcerec * gmx_restrict fr,
721 t_mdatoms * gmx_restrict mdatoms,
722 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
723 t_nrnb * gmx_restrict nrnb)
725 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
726 * just 0 for non-waters.
727 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
728 * jnr indices corresponding to data put in the four positions in the SIMD register.
730 int i_shift_offset,i_coord_offset,outeriter,inneriter;
731 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
732 int jnrA,jnrB,jnrC,jnrD;
733 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
734 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
735 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
737 real *shiftvec,*fshift,*x,*f;
738 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
740 __m128 fscal,rcutoff,rcutoff2,jidxall;
742 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
744 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
746 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
747 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
748 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
749 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
750 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
751 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
752 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
755 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
758 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
759 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
764 __m128 ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
765 __m128 one_half = _mm_set1_ps(0.5);
766 __m128 minus_one = _mm_set1_ps(-1.0);
768 __m128 ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
769 __m128 beta,beta2,beta3,zeta2,pmecorrF,pmecorrV,rinv3;
771 __m128 dummy_mask,cutoff_mask;
772 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
773 __m128 one = _mm_set1_ps(1.0);
774 __m128 two = _mm_set1_ps(2.0);
780 jindex = nlist->jindex;
782 shiftidx = nlist->shift;
784 shiftvec = fr->shift_vec[0];
785 fshift = fr->fshift[0];
786 facel = _mm_set1_ps(fr->epsfac);
787 charge = mdatoms->chargeA;
788 nvdwtype = fr->ntype;
790 vdwtype = mdatoms->typeA;
791 vdwgridparam = fr->ljpme_c6grid;
792 sh_lj_ewald = _mm_set1_ps(fr->ic->sh_lj_ewald);
793 ewclj = _mm_set1_ps(fr->ewaldcoeff_lj);
794 ewclj2 = _mm_mul_ps(minus_one,_mm_mul_ps(ewclj,ewclj));
796 sh_ewald = _mm_set1_ps(fr->ic->sh_ewald);
797 beta = _mm_set1_ps(fr->ic->ewaldcoeff_q);
798 beta2 = _mm_mul_ps(beta,beta);
799 beta3 = _mm_mul_ps(beta,beta2);
800 ewtab = fr->ic->tabq_coul_F;
801 ewtabscale = _mm_set1_ps(fr->ic->tabq_scale);
802 ewtabhalfspace = _mm_set1_ps(0.5/fr->ic->tabq_scale);
804 /* Setup water-specific parameters */
805 inr = nlist->iinr[0];
806 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
807 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
808 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
809 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
811 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
812 rcutoff_scalar = fr->rcoulomb;
813 rcutoff = _mm_set1_ps(rcutoff_scalar);
814 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
816 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
817 rvdw = _mm_set1_ps(fr->rvdw);
819 /* Avoid stupid compiler warnings */
820 jnrA = jnrB = jnrC = jnrD = 0;
829 for(iidx=0;iidx<4*DIM;iidx++)
834 /* Start outer loop over neighborlists */
835 for(iidx=0; iidx<nri; iidx++)
837 /* Load shift vector for this list */
838 i_shift_offset = DIM*shiftidx[iidx];
840 /* Load limits for loop over neighbors */
841 j_index_start = jindex[iidx];
842 j_index_end = jindex[iidx+1];
844 /* Get outer coordinate index */
846 i_coord_offset = DIM*inr;
848 /* Load i particle coords and add shift vector */
849 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
850 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
852 fix0 = _mm_setzero_ps();
853 fiy0 = _mm_setzero_ps();
854 fiz0 = _mm_setzero_ps();
855 fix1 = _mm_setzero_ps();
856 fiy1 = _mm_setzero_ps();
857 fiz1 = _mm_setzero_ps();
858 fix2 = _mm_setzero_ps();
859 fiy2 = _mm_setzero_ps();
860 fiz2 = _mm_setzero_ps();
862 /* Start inner kernel loop */
863 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
866 /* Get j neighbor index, and coordinate index */
871 j_coord_offsetA = DIM*jnrA;
872 j_coord_offsetB = DIM*jnrB;
873 j_coord_offsetC = DIM*jnrC;
874 j_coord_offsetD = DIM*jnrD;
876 /* load j atom coordinates */
877 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
878 x+j_coord_offsetC,x+j_coord_offsetD,
881 /* Calculate displacement vector */
882 dx00 = _mm_sub_ps(ix0,jx0);
883 dy00 = _mm_sub_ps(iy0,jy0);
884 dz00 = _mm_sub_ps(iz0,jz0);
885 dx10 = _mm_sub_ps(ix1,jx0);
886 dy10 = _mm_sub_ps(iy1,jy0);
887 dz10 = _mm_sub_ps(iz1,jz0);
888 dx20 = _mm_sub_ps(ix2,jx0);
889 dy20 = _mm_sub_ps(iy2,jy0);
890 dz20 = _mm_sub_ps(iz2,jz0);
892 /* Calculate squared distance and things based on it */
893 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
894 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
895 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
897 rinv00 = gmx_mm_invsqrt_ps(rsq00);
898 rinv10 = gmx_mm_invsqrt_ps(rsq10);
899 rinv20 = gmx_mm_invsqrt_ps(rsq20);
901 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
902 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
903 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
905 /* Load parameters for j particles */
906 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
907 charge+jnrC+0,charge+jnrD+0);
908 vdwjidx0A = 2*vdwtype[jnrA+0];
909 vdwjidx0B = 2*vdwtype[jnrB+0];
910 vdwjidx0C = 2*vdwtype[jnrC+0];
911 vdwjidx0D = 2*vdwtype[jnrD+0];
913 fjx0 = _mm_setzero_ps();
914 fjy0 = _mm_setzero_ps();
915 fjz0 = _mm_setzero_ps();
917 /**************************
918 * CALCULATE INTERACTIONS *
919 **************************/
921 if (gmx_mm_any_lt(rsq00,rcutoff2))
924 r00 = _mm_mul_ps(rsq00,rinv00);
926 /* Compute parameters for interactions between i and j atoms */
927 qq00 = _mm_mul_ps(iq0,jq0);
928 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
929 vdwparam+vdwioffset0+vdwjidx0B,
930 vdwparam+vdwioffset0+vdwjidx0C,
931 vdwparam+vdwioffset0+vdwjidx0D,
934 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
935 vdwgridparam+vdwioffset0+vdwjidx0B,
936 vdwgridparam+vdwioffset0+vdwjidx0C,
937 vdwgridparam+vdwioffset0+vdwjidx0D);
939 /* EWALD ELECTROSTATICS */
941 /* Analytical PME correction */
942 zeta2 = _mm_mul_ps(beta2,rsq00);
943 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
944 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
945 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
946 felec = _mm_mul_ps(qq00,felec);
948 /* Analytical LJ-PME */
949 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
950 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
951 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
952 exponent = gmx_simd_exp_r(ewcljrsq);
953 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
954 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
955 /* f6A = 6 * C6grid * (1 - poly) */
956 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
957 /* f6B = C6grid * exponent * beta^6 */
958 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
959 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
960 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
962 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
964 fscal = _mm_add_ps(felec,fvdw);
966 fscal = _mm_and_ps(fscal,cutoff_mask);
968 /* Update vectorial force */
969 fix0 = _mm_macc_ps(dx00,fscal,fix0);
970 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
971 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
973 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
974 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
975 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
979 /**************************
980 * CALCULATE INTERACTIONS *
981 **************************/
983 if (gmx_mm_any_lt(rsq10,rcutoff2))
986 r10 = _mm_mul_ps(rsq10,rinv10);
988 /* Compute parameters for interactions between i and j atoms */
989 qq10 = _mm_mul_ps(iq1,jq0);
991 /* EWALD ELECTROSTATICS */
993 /* Analytical PME correction */
994 zeta2 = _mm_mul_ps(beta2,rsq10);
995 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
996 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
997 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
998 felec = _mm_mul_ps(qq10,felec);
1000 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1004 fscal = _mm_and_ps(fscal,cutoff_mask);
1006 /* Update vectorial force */
1007 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1008 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1009 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1011 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1012 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1013 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1017 /**************************
1018 * CALCULATE INTERACTIONS *
1019 **************************/
1021 if (gmx_mm_any_lt(rsq20,rcutoff2))
1024 r20 = _mm_mul_ps(rsq20,rinv20);
1026 /* Compute parameters for interactions between i and j atoms */
1027 qq20 = _mm_mul_ps(iq2,jq0);
1029 /* EWALD ELECTROSTATICS */
1031 /* Analytical PME correction */
1032 zeta2 = _mm_mul_ps(beta2,rsq20);
1033 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1034 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1035 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1036 felec = _mm_mul_ps(qq20,felec);
1038 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1042 fscal = _mm_and_ps(fscal,cutoff_mask);
1044 /* Update vectorial force */
1045 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1046 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1047 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1049 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1050 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1051 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1055 fjptrA = f+j_coord_offsetA;
1056 fjptrB = f+j_coord_offsetB;
1057 fjptrC = f+j_coord_offsetC;
1058 fjptrD = f+j_coord_offsetD;
1060 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1062 /* Inner loop uses 114 flops */
1065 if(jidx<j_index_end)
1068 /* Get j neighbor index, and coordinate index */
1069 jnrlistA = jjnr[jidx];
1070 jnrlistB = jjnr[jidx+1];
1071 jnrlistC = jjnr[jidx+2];
1072 jnrlistD = jjnr[jidx+3];
1073 /* Sign of each element will be negative for non-real atoms.
1074 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1075 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1077 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1078 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1079 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1080 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1081 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1082 j_coord_offsetA = DIM*jnrA;
1083 j_coord_offsetB = DIM*jnrB;
1084 j_coord_offsetC = DIM*jnrC;
1085 j_coord_offsetD = DIM*jnrD;
1087 /* load j atom coordinates */
1088 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1089 x+j_coord_offsetC,x+j_coord_offsetD,
1092 /* Calculate displacement vector */
1093 dx00 = _mm_sub_ps(ix0,jx0);
1094 dy00 = _mm_sub_ps(iy0,jy0);
1095 dz00 = _mm_sub_ps(iz0,jz0);
1096 dx10 = _mm_sub_ps(ix1,jx0);
1097 dy10 = _mm_sub_ps(iy1,jy0);
1098 dz10 = _mm_sub_ps(iz1,jz0);
1099 dx20 = _mm_sub_ps(ix2,jx0);
1100 dy20 = _mm_sub_ps(iy2,jy0);
1101 dz20 = _mm_sub_ps(iz2,jz0);
1103 /* Calculate squared distance and things based on it */
1104 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1105 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1106 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1108 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1109 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1110 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1112 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
1113 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1114 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1116 /* Load parameters for j particles */
1117 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1118 charge+jnrC+0,charge+jnrD+0);
1119 vdwjidx0A = 2*vdwtype[jnrA+0];
1120 vdwjidx0B = 2*vdwtype[jnrB+0];
1121 vdwjidx0C = 2*vdwtype[jnrC+0];
1122 vdwjidx0D = 2*vdwtype[jnrD+0];
1124 fjx0 = _mm_setzero_ps();
1125 fjy0 = _mm_setzero_ps();
1126 fjz0 = _mm_setzero_ps();
1128 /**************************
1129 * CALCULATE INTERACTIONS *
1130 **************************/
1132 if (gmx_mm_any_lt(rsq00,rcutoff2))
1135 r00 = _mm_mul_ps(rsq00,rinv00);
1136 r00 = _mm_andnot_ps(dummy_mask,r00);
1138 /* Compute parameters for interactions between i and j atoms */
1139 qq00 = _mm_mul_ps(iq0,jq0);
1140 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1141 vdwparam+vdwioffset0+vdwjidx0B,
1142 vdwparam+vdwioffset0+vdwjidx0C,
1143 vdwparam+vdwioffset0+vdwjidx0D,
1146 c6grid_00 = gmx_mm_load_4real_swizzle_ps(vdwgridparam+vdwioffset0+vdwjidx0A,
1147 vdwgridparam+vdwioffset0+vdwjidx0B,
1148 vdwgridparam+vdwioffset0+vdwjidx0C,
1149 vdwgridparam+vdwioffset0+vdwjidx0D);
1151 /* EWALD ELECTROSTATICS */
1153 /* Analytical PME correction */
1154 zeta2 = _mm_mul_ps(beta2,rsq00);
1155 rinv3 = _mm_mul_ps(rinvsq00,rinv00);
1156 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1157 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1158 felec = _mm_mul_ps(qq00,felec);
1160 /* Analytical LJ-PME */
1161 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1162 ewcljrsq = _mm_mul_ps(ewclj2,rsq00);
1163 ewclj6 = _mm_mul_ps(ewclj2,_mm_mul_ps(ewclj2,ewclj2));
1164 exponent = gmx_simd_exp_r(ewcljrsq);
1165 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1166 poly = _mm_mul_ps(exponent,_mm_macc_ps(_mm_mul_ps(ewcljrsq,ewcljrsq),one_half,_mm_sub_ps(one,ewcljrsq)));
1167 /* f6A = 6 * C6grid * (1 - poly) */
1168 f6A = _mm_mul_ps(c6grid_00,_mm_sub_ps(one,poly));
1169 /* f6B = C6grid * exponent * beta^6 */
1170 f6B = _mm_mul_ps(_mm_mul_ps(c6grid_00,one_sixth),_mm_mul_ps(exponent,ewclj6));
1171 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1172 fvdw = _mm_mul_ps(_mm_macc_ps(_mm_msub_ps(c12_00,rinvsix,_mm_sub_ps(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1174 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1176 fscal = _mm_add_ps(felec,fvdw);
1178 fscal = _mm_and_ps(fscal,cutoff_mask);
1180 fscal = _mm_andnot_ps(dummy_mask,fscal);
1182 /* Update vectorial force */
1183 fix0 = _mm_macc_ps(dx00,fscal,fix0);
1184 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
1185 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
1187 fjx0 = _mm_macc_ps(dx00,fscal,fjx0);
1188 fjy0 = _mm_macc_ps(dy00,fscal,fjy0);
1189 fjz0 = _mm_macc_ps(dz00,fscal,fjz0);
1193 /**************************
1194 * CALCULATE INTERACTIONS *
1195 **************************/
1197 if (gmx_mm_any_lt(rsq10,rcutoff2))
1200 r10 = _mm_mul_ps(rsq10,rinv10);
1201 r10 = _mm_andnot_ps(dummy_mask,r10);
1203 /* Compute parameters for interactions between i and j atoms */
1204 qq10 = _mm_mul_ps(iq1,jq0);
1206 /* EWALD ELECTROSTATICS */
1208 /* Analytical PME correction */
1209 zeta2 = _mm_mul_ps(beta2,rsq10);
1210 rinv3 = _mm_mul_ps(rinvsq10,rinv10);
1211 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1212 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1213 felec = _mm_mul_ps(qq10,felec);
1215 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1219 fscal = _mm_and_ps(fscal,cutoff_mask);
1221 fscal = _mm_andnot_ps(dummy_mask,fscal);
1223 /* Update vectorial force */
1224 fix1 = _mm_macc_ps(dx10,fscal,fix1);
1225 fiy1 = _mm_macc_ps(dy10,fscal,fiy1);
1226 fiz1 = _mm_macc_ps(dz10,fscal,fiz1);
1228 fjx0 = _mm_macc_ps(dx10,fscal,fjx0);
1229 fjy0 = _mm_macc_ps(dy10,fscal,fjy0);
1230 fjz0 = _mm_macc_ps(dz10,fscal,fjz0);
1234 /**************************
1235 * CALCULATE INTERACTIONS *
1236 **************************/
1238 if (gmx_mm_any_lt(rsq20,rcutoff2))
1241 r20 = _mm_mul_ps(rsq20,rinv20);
1242 r20 = _mm_andnot_ps(dummy_mask,r20);
1244 /* Compute parameters for interactions between i and j atoms */
1245 qq20 = _mm_mul_ps(iq2,jq0);
1247 /* EWALD ELECTROSTATICS */
1249 /* Analytical PME correction */
1250 zeta2 = _mm_mul_ps(beta2,rsq20);
1251 rinv3 = _mm_mul_ps(rinvsq20,rinv20);
1252 pmecorrF = gmx_mm_pmecorrF_ps(zeta2);
1253 felec = _mm_macc_ps(pmecorrF,beta3,rinv3);
1254 felec = _mm_mul_ps(qq20,felec);
1256 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1260 fscal = _mm_and_ps(fscal,cutoff_mask);
1262 fscal = _mm_andnot_ps(dummy_mask,fscal);
1264 /* Update vectorial force */
1265 fix2 = _mm_macc_ps(dx20,fscal,fix2);
1266 fiy2 = _mm_macc_ps(dy20,fscal,fiy2);
1267 fiz2 = _mm_macc_ps(dz20,fscal,fiz2);
1269 fjx0 = _mm_macc_ps(dx20,fscal,fjx0);
1270 fjy0 = _mm_macc_ps(dy20,fscal,fjy0);
1271 fjz0 = _mm_macc_ps(dz20,fscal,fjz0);
1275 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1276 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1277 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1278 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1280 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1282 /* Inner loop uses 117 flops */
1285 /* End of innermost loop */
1287 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1288 f+i_coord_offset,fshift+i_shift_offset);
1290 /* Increment number of inner iterations */
1291 inneriter += j_index_end - j_index_start;
1293 /* Outer loop uses 18 flops */
1296 /* Increment number of outer iterations */
1299 /* Update outer/inner flops */
1301 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*117);