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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_VF_sse4_1_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 SSE, 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 tx,ty,tz,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;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
96 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
99 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
102 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
105 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
106 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
107 __m128 dummy_mask,cutoff_mask;
108 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
109 __m128 one = _mm_set1_ps(1.0);
110 __m128 two = _mm_set1_ps(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_ps(fr->epsfac);
123 charge = mdatoms->chargeA;
124 krf = _mm_set1_ps(fr->ic->k_rf);
125 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
126 crf = _mm_set1_ps(fr->ic->c_rf);
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
134 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
135 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
139 rcutoff_scalar = fr->rcoulomb;
140 rcutoff = _mm_set1_ps(rcutoff_scalar);
141 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
143 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
144 rvdw = _mm_set1_ps(fr->rvdw);
146 /* Avoid stupid compiler warnings */
147 jnrA = jnrB = jnrC = jnrD = 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_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
177 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
179 fix0 = _mm_setzero_ps();
180 fiy0 = _mm_setzero_ps();
181 fiz0 = _mm_setzero_ps();
182 fix1 = _mm_setzero_ps();
183 fiy1 = _mm_setzero_ps();
184 fiz1 = _mm_setzero_ps();
185 fix2 = _mm_setzero_ps();
186 fiy2 = _mm_setzero_ps();
187 fiz2 = _mm_setzero_ps();
188 fix3 = _mm_setzero_ps();
189 fiy3 = _mm_setzero_ps();
190 fiz3 = _mm_setzero_ps();
192 /* Reset potential sums */
193 velecsum = _mm_setzero_ps();
194 vvdwsum = _mm_setzero_ps();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
200 /* Get j neighbor index, and coordinate index */
205 j_coord_offsetA = DIM*jnrA;
206 j_coord_offsetB = DIM*jnrB;
207 j_coord_offsetC = DIM*jnrC;
208 j_coord_offsetD = DIM*jnrD;
210 /* load j atom coordinates */
211 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
212 x+j_coord_offsetC,x+j_coord_offsetD,
215 /* Calculate displacement vector */
216 dx00 = _mm_sub_ps(ix0,jx0);
217 dy00 = _mm_sub_ps(iy0,jy0);
218 dz00 = _mm_sub_ps(iz0,jz0);
219 dx10 = _mm_sub_ps(ix1,jx0);
220 dy10 = _mm_sub_ps(iy1,jy0);
221 dz10 = _mm_sub_ps(iz1,jz0);
222 dx20 = _mm_sub_ps(ix2,jx0);
223 dy20 = _mm_sub_ps(iy2,jy0);
224 dz20 = _mm_sub_ps(iz2,jz0);
225 dx30 = _mm_sub_ps(ix3,jx0);
226 dy30 = _mm_sub_ps(iy3,jy0);
227 dz30 = _mm_sub_ps(iz3,jz0);
229 /* Calculate squared distance and things based on it */
230 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
231 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
232 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
233 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
235 rinv10 = gmx_mm_invsqrt_ps(rsq10);
236 rinv20 = gmx_mm_invsqrt_ps(rsq20);
237 rinv30 = gmx_mm_invsqrt_ps(rsq30);
239 rinvsq00 = gmx_mm_inv_ps(rsq00);
240 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
241 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
242 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
244 /* Load parameters for j particles */
245 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
246 charge+jnrC+0,charge+jnrD+0);
247 vdwjidx0A = 2*vdwtype[jnrA+0];
248 vdwjidx0B = 2*vdwtype[jnrB+0];
249 vdwjidx0C = 2*vdwtype[jnrC+0];
250 vdwjidx0D = 2*vdwtype[jnrD+0];
252 fjx0 = _mm_setzero_ps();
253 fjy0 = _mm_setzero_ps();
254 fjz0 = _mm_setzero_ps();
256 /**************************
257 * CALCULATE INTERACTIONS *
258 **************************/
260 if (gmx_mm_any_lt(rsq00,rcutoff2))
263 /* Compute parameters for interactions between i and j atoms */
264 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
265 vdwparam+vdwioffset0+vdwjidx0B,
266 vdwparam+vdwioffset0+vdwjidx0C,
267 vdwparam+vdwioffset0+vdwjidx0D,
270 /* LENNARD-JONES DISPERSION/REPULSION */
272 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
273 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
274 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
275 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
276 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
277 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
279 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
281 /* Update potential sum for this i atom from the interaction with this j atom. */
282 vvdw = _mm_and_ps(vvdw,cutoff_mask);
283 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
287 fscal = _mm_and_ps(fscal,cutoff_mask);
289 /* Calculate temporary vectorial force */
290 tx = _mm_mul_ps(fscal,dx00);
291 ty = _mm_mul_ps(fscal,dy00);
292 tz = _mm_mul_ps(fscal,dz00);
294 /* Update vectorial force */
295 fix0 = _mm_add_ps(fix0,tx);
296 fiy0 = _mm_add_ps(fiy0,ty);
297 fiz0 = _mm_add_ps(fiz0,tz);
299 fjx0 = _mm_add_ps(fjx0,tx);
300 fjy0 = _mm_add_ps(fjy0,ty);
301 fjz0 = _mm_add_ps(fjz0,tz);
305 /**************************
306 * CALCULATE INTERACTIONS *
307 **************************/
309 if (gmx_mm_any_lt(rsq10,rcutoff2))
312 /* Compute parameters for interactions between i and j atoms */
313 qq10 = _mm_mul_ps(iq1,jq0);
315 /* REACTION-FIELD ELECTROSTATICS */
316 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
317 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
319 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm_and_ps(velec,cutoff_mask);
323 velecsum = _mm_add_ps(velecsum,velec);
327 fscal = _mm_and_ps(fscal,cutoff_mask);
329 /* Calculate temporary vectorial force */
330 tx = _mm_mul_ps(fscal,dx10);
331 ty = _mm_mul_ps(fscal,dy10);
332 tz = _mm_mul_ps(fscal,dz10);
334 /* Update vectorial force */
335 fix1 = _mm_add_ps(fix1,tx);
336 fiy1 = _mm_add_ps(fiy1,ty);
337 fiz1 = _mm_add_ps(fiz1,tz);
339 fjx0 = _mm_add_ps(fjx0,tx);
340 fjy0 = _mm_add_ps(fjy0,ty);
341 fjz0 = _mm_add_ps(fjz0,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 if (gmx_mm_any_lt(rsq20,rcutoff2))
352 /* Compute parameters for interactions between i and j atoms */
353 qq20 = _mm_mul_ps(iq2,jq0);
355 /* REACTION-FIELD ELECTROSTATICS */
356 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
357 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
359 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velec = _mm_and_ps(velec,cutoff_mask);
363 velecsum = _mm_add_ps(velecsum,velec);
367 fscal = _mm_and_ps(fscal,cutoff_mask);
369 /* Calculate temporary vectorial force */
370 tx = _mm_mul_ps(fscal,dx20);
371 ty = _mm_mul_ps(fscal,dy20);
372 tz = _mm_mul_ps(fscal,dz20);
374 /* Update vectorial force */
375 fix2 = _mm_add_ps(fix2,tx);
376 fiy2 = _mm_add_ps(fiy2,ty);
377 fiz2 = _mm_add_ps(fiz2,tz);
379 fjx0 = _mm_add_ps(fjx0,tx);
380 fjy0 = _mm_add_ps(fjy0,ty);
381 fjz0 = _mm_add_ps(fjz0,tz);
385 /**************************
386 * CALCULATE INTERACTIONS *
387 **************************/
389 if (gmx_mm_any_lt(rsq30,rcutoff2))
392 /* Compute parameters for interactions between i and j atoms */
393 qq30 = _mm_mul_ps(iq3,jq0);
395 /* REACTION-FIELD ELECTROSTATICS */
396 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
397 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
399 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
401 /* Update potential sum for this i atom from the interaction with this j atom. */
402 velec = _mm_and_ps(velec,cutoff_mask);
403 velecsum = _mm_add_ps(velecsum,velec);
407 fscal = _mm_and_ps(fscal,cutoff_mask);
409 /* Calculate temporary vectorial force */
410 tx = _mm_mul_ps(fscal,dx30);
411 ty = _mm_mul_ps(fscal,dy30);
412 tz = _mm_mul_ps(fscal,dz30);
414 /* Update vectorial force */
415 fix3 = _mm_add_ps(fix3,tx);
416 fiy3 = _mm_add_ps(fiy3,ty);
417 fiz3 = _mm_add_ps(fiz3,tz);
419 fjx0 = _mm_add_ps(fjx0,tx);
420 fjy0 = _mm_add_ps(fjy0,ty);
421 fjz0 = _mm_add_ps(fjz0,tz);
425 fjptrA = f+j_coord_offsetA;
426 fjptrB = f+j_coord_offsetB;
427 fjptrC = f+j_coord_offsetC;
428 fjptrD = f+j_coord_offsetD;
430 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
432 /* Inner loop uses 149 flops */
438 /* Get j neighbor index, and coordinate index */
439 jnrlistA = jjnr[jidx];
440 jnrlistB = jjnr[jidx+1];
441 jnrlistC = jjnr[jidx+2];
442 jnrlistD = jjnr[jidx+3];
443 /* Sign of each element will be negative for non-real atoms.
444 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
445 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
447 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
448 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
449 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
450 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
451 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
452 j_coord_offsetA = DIM*jnrA;
453 j_coord_offsetB = DIM*jnrB;
454 j_coord_offsetC = DIM*jnrC;
455 j_coord_offsetD = DIM*jnrD;
457 /* load j atom coordinates */
458 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
459 x+j_coord_offsetC,x+j_coord_offsetD,
462 /* Calculate displacement vector */
463 dx00 = _mm_sub_ps(ix0,jx0);
464 dy00 = _mm_sub_ps(iy0,jy0);
465 dz00 = _mm_sub_ps(iz0,jz0);
466 dx10 = _mm_sub_ps(ix1,jx0);
467 dy10 = _mm_sub_ps(iy1,jy0);
468 dz10 = _mm_sub_ps(iz1,jz0);
469 dx20 = _mm_sub_ps(ix2,jx0);
470 dy20 = _mm_sub_ps(iy2,jy0);
471 dz20 = _mm_sub_ps(iz2,jz0);
472 dx30 = _mm_sub_ps(ix3,jx0);
473 dy30 = _mm_sub_ps(iy3,jy0);
474 dz30 = _mm_sub_ps(iz3,jz0);
476 /* Calculate squared distance and things based on it */
477 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
478 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
479 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
480 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
482 rinv10 = gmx_mm_invsqrt_ps(rsq10);
483 rinv20 = gmx_mm_invsqrt_ps(rsq20);
484 rinv30 = gmx_mm_invsqrt_ps(rsq30);
486 rinvsq00 = gmx_mm_inv_ps(rsq00);
487 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
488 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
489 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
491 /* Load parameters for j particles */
492 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
493 charge+jnrC+0,charge+jnrD+0);
494 vdwjidx0A = 2*vdwtype[jnrA+0];
495 vdwjidx0B = 2*vdwtype[jnrB+0];
496 vdwjidx0C = 2*vdwtype[jnrC+0];
497 vdwjidx0D = 2*vdwtype[jnrD+0];
499 fjx0 = _mm_setzero_ps();
500 fjy0 = _mm_setzero_ps();
501 fjz0 = _mm_setzero_ps();
503 /**************************
504 * CALCULATE INTERACTIONS *
505 **************************/
507 if (gmx_mm_any_lt(rsq00,rcutoff2))
510 /* Compute parameters for interactions between i and j atoms */
511 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
512 vdwparam+vdwioffset0+vdwjidx0B,
513 vdwparam+vdwioffset0+vdwjidx0C,
514 vdwparam+vdwioffset0+vdwjidx0D,
517 /* LENNARD-JONES DISPERSION/REPULSION */
519 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
520 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
521 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
522 vvdw = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
523 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
524 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
526 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
528 /* Update potential sum for this i atom from the interaction with this j atom. */
529 vvdw = _mm_and_ps(vvdw,cutoff_mask);
530 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
531 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
535 fscal = _mm_and_ps(fscal,cutoff_mask);
537 fscal = _mm_andnot_ps(dummy_mask,fscal);
539 /* Calculate temporary vectorial force */
540 tx = _mm_mul_ps(fscal,dx00);
541 ty = _mm_mul_ps(fscal,dy00);
542 tz = _mm_mul_ps(fscal,dz00);
544 /* Update vectorial force */
545 fix0 = _mm_add_ps(fix0,tx);
546 fiy0 = _mm_add_ps(fiy0,ty);
547 fiz0 = _mm_add_ps(fiz0,tz);
549 fjx0 = _mm_add_ps(fjx0,tx);
550 fjy0 = _mm_add_ps(fjy0,ty);
551 fjz0 = _mm_add_ps(fjz0,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 if (gmx_mm_any_lt(rsq10,rcutoff2))
562 /* Compute parameters for interactions between i and j atoms */
563 qq10 = _mm_mul_ps(iq1,jq0);
565 /* REACTION-FIELD ELECTROSTATICS */
566 velec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
567 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
569 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
571 /* Update potential sum for this i atom from the interaction with this j atom. */
572 velec = _mm_and_ps(velec,cutoff_mask);
573 velec = _mm_andnot_ps(dummy_mask,velec);
574 velecsum = _mm_add_ps(velecsum,velec);
578 fscal = _mm_and_ps(fscal,cutoff_mask);
580 fscal = _mm_andnot_ps(dummy_mask,fscal);
582 /* Calculate temporary vectorial force */
583 tx = _mm_mul_ps(fscal,dx10);
584 ty = _mm_mul_ps(fscal,dy10);
585 tz = _mm_mul_ps(fscal,dz10);
587 /* Update vectorial force */
588 fix1 = _mm_add_ps(fix1,tx);
589 fiy1 = _mm_add_ps(fiy1,ty);
590 fiz1 = _mm_add_ps(fiz1,tz);
592 fjx0 = _mm_add_ps(fjx0,tx);
593 fjy0 = _mm_add_ps(fjy0,ty);
594 fjz0 = _mm_add_ps(fjz0,tz);
598 /**************************
599 * CALCULATE INTERACTIONS *
600 **************************/
602 if (gmx_mm_any_lt(rsq20,rcutoff2))
605 /* Compute parameters for interactions between i and j atoms */
606 qq20 = _mm_mul_ps(iq2,jq0);
608 /* REACTION-FIELD ELECTROSTATICS */
609 velec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
610 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
612 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
614 /* Update potential sum for this i atom from the interaction with this j atom. */
615 velec = _mm_and_ps(velec,cutoff_mask);
616 velec = _mm_andnot_ps(dummy_mask,velec);
617 velecsum = _mm_add_ps(velecsum,velec);
621 fscal = _mm_and_ps(fscal,cutoff_mask);
623 fscal = _mm_andnot_ps(dummy_mask,fscal);
625 /* Calculate temporary vectorial force */
626 tx = _mm_mul_ps(fscal,dx20);
627 ty = _mm_mul_ps(fscal,dy20);
628 tz = _mm_mul_ps(fscal,dz20);
630 /* Update vectorial force */
631 fix2 = _mm_add_ps(fix2,tx);
632 fiy2 = _mm_add_ps(fiy2,ty);
633 fiz2 = _mm_add_ps(fiz2,tz);
635 fjx0 = _mm_add_ps(fjx0,tx);
636 fjy0 = _mm_add_ps(fjy0,ty);
637 fjz0 = _mm_add_ps(fjz0,tz);
641 /**************************
642 * CALCULATE INTERACTIONS *
643 **************************/
645 if (gmx_mm_any_lt(rsq30,rcutoff2))
648 /* Compute parameters for interactions between i and j atoms */
649 qq30 = _mm_mul_ps(iq3,jq0);
651 /* REACTION-FIELD ELECTROSTATICS */
652 velec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
653 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
655 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
657 /* Update potential sum for this i atom from the interaction with this j atom. */
658 velec = _mm_and_ps(velec,cutoff_mask);
659 velec = _mm_andnot_ps(dummy_mask,velec);
660 velecsum = _mm_add_ps(velecsum,velec);
664 fscal = _mm_and_ps(fscal,cutoff_mask);
666 fscal = _mm_andnot_ps(dummy_mask,fscal);
668 /* Calculate temporary vectorial force */
669 tx = _mm_mul_ps(fscal,dx30);
670 ty = _mm_mul_ps(fscal,dy30);
671 tz = _mm_mul_ps(fscal,dz30);
673 /* Update vectorial force */
674 fix3 = _mm_add_ps(fix3,tx);
675 fiy3 = _mm_add_ps(fiy3,ty);
676 fiz3 = _mm_add_ps(fiz3,tz);
678 fjx0 = _mm_add_ps(fjx0,tx);
679 fjy0 = _mm_add_ps(fjy0,ty);
680 fjz0 = _mm_add_ps(fjz0,tz);
684 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
685 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
686 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
687 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
689 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
691 /* Inner loop uses 149 flops */
694 /* End of innermost loop */
696 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
697 f+i_coord_offset,fshift+i_shift_offset);
700 /* Update potential energies */
701 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
702 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
704 /* Increment number of inner iterations */
705 inneriter += j_index_end - j_index_start;
707 /* Outer loop uses 26 flops */
710 /* Increment number of outer iterations */
713 /* Update outer/inner flops */
715 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*149);
718 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_single
719 * Electrostatics interaction: ReactionField
720 * VdW interaction: LennardJones
721 * Geometry: Water4-Particle
722 * Calculate force/pot: Force
725 nb_kernel_ElecRFCut_VdwLJSh_GeomW4P1_F_sse4_1_single
726 (t_nblist * gmx_restrict nlist,
727 rvec * gmx_restrict xx,
728 rvec * gmx_restrict ff,
729 t_forcerec * gmx_restrict fr,
730 t_mdatoms * gmx_restrict mdatoms,
731 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
732 t_nrnb * gmx_restrict nrnb)
734 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
735 * just 0 for non-waters.
736 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
737 * jnr indices corresponding to data put in the four positions in the SIMD register.
739 int i_shift_offset,i_coord_offset,outeriter,inneriter;
740 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
741 int jnrA,jnrB,jnrC,jnrD;
742 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
743 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
744 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
746 real *shiftvec,*fshift,*x,*f;
747 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
749 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
751 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
753 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
755 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
757 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
758 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
759 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
760 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
761 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
762 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
763 __m128 dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
764 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
767 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
770 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
771 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
772 __m128 dummy_mask,cutoff_mask;
773 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
774 __m128 one = _mm_set1_ps(1.0);
775 __m128 two = _mm_set1_ps(2.0);
781 jindex = nlist->jindex;
783 shiftidx = nlist->shift;
785 shiftvec = fr->shift_vec[0];
786 fshift = fr->fshift[0];
787 facel = _mm_set1_ps(fr->epsfac);
788 charge = mdatoms->chargeA;
789 krf = _mm_set1_ps(fr->ic->k_rf);
790 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
791 crf = _mm_set1_ps(fr->ic->c_rf);
792 nvdwtype = fr->ntype;
794 vdwtype = mdatoms->typeA;
796 /* Setup water-specific parameters */
797 inr = nlist->iinr[0];
798 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
799 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
800 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
801 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
803 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
804 rcutoff_scalar = fr->rcoulomb;
805 rcutoff = _mm_set1_ps(rcutoff_scalar);
806 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
808 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
809 rvdw = _mm_set1_ps(fr->rvdw);
811 /* Avoid stupid compiler warnings */
812 jnrA = jnrB = jnrC = jnrD = 0;
821 for(iidx=0;iidx<4*DIM;iidx++)
826 /* Start outer loop over neighborlists */
827 for(iidx=0; iidx<nri; iidx++)
829 /* Load shift vector for this list */
830 i_shift_offset = DIM*shiftidx[iidx];
832 /* Load limits for loop over neighbors */
833 j_index_start = jindex[iidx];
834 j_index_end = jindex[iidx+1];
836 /* Get outer coordinate index */
838 i_coord_offset = DIM*inr;
840 /* Load i particle coords and add shift vector */
841 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
842 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
844 fix0 = _mm_setzero_ps();
845 fiy0 = _mm_setzero_ps();
846 fiz0 = _mm_setzero_ps();
847 fix1 = _mm_setzero_ps();
848 fiy1 = _mm_setzero_ps();
849 fiz1 = _mm_setzero_ps();
850 fix2 = _mm_setzero_ps();
851 fiy2 = _mm_setzero_ps();
852 fiz2 = _mm_setzero_ps();
853 fix3 = _mm_setzero_ps();
854 fiy3 = _mm_setzero_ps();
855 fiz3 = _mm_setzero_ps();
857 /* Start inner kernel loop */
858 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
861 /* Get j neighbor index, and coordinate index */
866 j_coord_offsetA = DIM*jnrA;
867 j_coord_offsetB = DIM*jnrB;
868 j_coord_offsetC = DIM*jnrC;
869 j_coord_offsetD = DIM*jnrD;
871 /* load j atom coordinates */
872 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
873 x+j_coord_offsetC,x+j_coord_offsetD,
876 /* Calculate displacement vector */
877 dx00 = _mm_sub_ps(ix0,jx0);
878 dy00 = _mm_sub_ps(iy0,jy0);
879 dz00 = _mm_sub_ps(iz0,jz0);
880 dx10 = _mm_sub_ps(ix1,jx0);
881 dy10 = _mm_sub_ps(iy1,jy0);
882 dz10 = _mm_sub_ps(iz1,jz0);
883 dx20 = _mm_sub_ps(ix2,jx0);
884 dy20 = _mm_sub_ps(iy2,jy0);
885 dz20 = _mm_sub_ps(iz2,jz0);
886 dx30 = _mm_sub_ps(ix3,jx0);
887 dy30 = _mm_sub_ps(iy3,jy0);
888 dz30 = _mm_sub_ps(iz3,jz0);
890 /* Calculate squared distance and things based on it */
891 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
892 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
893 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
894 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
896 rinv10 = gmx_mm_invsqrt_ps(rsq10);
897 rinv20 = gmx_mm_invsqrt_ps(rsq20);
898 rinv30 = gmx_mm_invsqrt_ps(rsq30);
900 rinvsq00 = gmx_mm_inv_ps(rsq00);
901 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
902 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
903 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
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 /* Compute parameters for interactions between i and j atoms */
925 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
926 vdwparam+vdwioffset0+vdwjidx0B,
927 vdwparam+vdwioffset0+vdwjidx0C,
928 vdwparam+vdwioffset0+vdwjidx0D,
931 /* LENNARD-JONES DISPERSION/REPULSION */
933 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
934 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
936 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
940 fscal = _mm_and_ps(fscal,cutoff_mask);
942 /* Calculate temporary vectorial force */
943 tx = _mm_mul_ps(fscal,dx00);
944 ty = _mm_mul_ps(fscal,dy00);
945 tz = _mm_mul_ps(fscal,dz00);
947 /* Update vectorial force */
948 fix0 = _mm_add_ps(fix0,tx);
949 fiy0 = _mm_add_ps(fiy0,ty);
950 fiz0 = _mm_add_ps(fiz0,tz);
952 fjx0 = _mm_add_ps(fjx0,tx);
953 fjy0 = _mm_add_ps(fjy0,ty);
954 fjz0 = _mm_add_ps(fjz0,tz);
958 /**************************
959 * CALCULATE INTERACTIONS *
960 **************************/
962 if (gmx_mm_any_lt(rsq10,rcutoff2))
965 /* Compute parameters for interactions between i and j atoms */
966 qq10 = _mm_mul_ps(iq1,jq0);
968 /* REACTION-FIELD ELECTROSTATICS */
969 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
971 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
975 fscal = _mm_and_ps(fscal,cutoff_mask);
977 /* Calculate temporary vectorial force */
978 tx = _mm_mul_ps(fscal,dx10);
979 ty = _mm_mul_ps(fscal,dy10);
980 tz = _mm_mul_ps(fscal,dz10);
982 /* Update vectorial force */
983 fix1 = _mm_add_ps(fix1,tx);
984 fiy1 = _mm_add_ps(fiy1,ty);
985 fiz1 = _mm_add_ps(fiz1,tz);
987 fjx0 = _mm_add_ps(fjx0,tx);
988 fjy0 = _mm_add_ps(fjy0,ty);
989 fjz0 = _mm_add_ps(fjz0,tz);
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 if (gmx_mm_any_lt(rsq20,rcutoff2))
1000 /* Compute parameters for interactions between i and j atoms */
1001 qq20 = _mm_mul_ps(iq2,jq0);
1003 /* REACTION-FIELD ELECTROSTATICS */
1004 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1006 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1010 fscal = _mm_and_ps(fscal,cutoff_mask);
1012 /* Calculate temporary vectorial force */
1013 tx = _mm_mul_ps(fscal,dx20);
1014 ty = _mm_mul_ps(fscal,dy20);
1015 tz = _mm_mul_ps(fscal,dz20);
1017 /* Update vectorial force */
1018 fix2 = _mm_add_ps(fix2,tx);
1019 fiy2 = _mm_add_ps(fiy2,ty);
1020 fiz2 = _mm_add_ps(fiz2,tz);
1022 fjx0 = _mm_add_ps(fjx0,tx);
1023 fjy0 = _mm_add_ps(fjy0,ty);
1024 fjz0 = _mm_add_ps(fjz0,tz);
1028 /**************************
1029 * CALCULATE INTERACTIONS *
1030 **************************/
1032 if (gmx_mm_any_lt(rsq30,rcutoff2))
1035 /* Compute parameters for interactions between i and j atoms */
1036 qq30 = _mm_mul_ps(iq3,jq0);
1038 /* REACTION-FIELD ELECTROSTATICS */
1039 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1041 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1045 fscal = _mm_and_ps(fscal,cutoff_mask);
1047 /* Calculate temporary vectorial force */
1048 tx = _mm_mul_ps(fscal,dx30);
1049 ty = _mm_mul_ps(fscal,dy30);
1050 tz = _mm_mul_ps(fscal,dz30);
1052 /* Update vectorial force */
1053 fix3 = _mm_add_ps(fix3,tx);
1054 fiy3 = _mm_add_ps(fiy3,ty);
1055 fiz3 = _mm_add_ps(fiz3,tz);
1057 fjx0 = _mm_add_ps(fjx0,tx);
1058 fjy0 = _mm_add_ps(fjy0,ty);
1059 fjz0 = _mm_add_ps(fjz0,tz);
1063 fjptrA = f+j_coord_offsetA;
1064 fjptrB = f+j_coord_offsetB;
1065 fjptrC = f+j_coord_offsetC;
1066 fjptrD = f+j_coord_offsetD;
1068 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1070 /* Inner loop uses 120 flops */
1073 if(jidx<j_index_end)
1076 /* Get j neighbor index, and coordinate index */
1077 jnrlistA = jjnr[jidx];
1078 jnrlistB = jjnr[jidx+1];
1079 jnrlistC = jjnr[jidx+2];
1080 jnrlistD = jjnr[jidx+3];
1081 /* Sign of each element will be negative for non-real atoms.
1082 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1083 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1085 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1086 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1087 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1088 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1089 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1090 j_coord_offsetA = DIM*jnrA;
1091 j_coord_offsetB = DIM*jnrB;
1092 j_coord_offsetC = DIM*jnrC;
1093 j_coord_offsetD = DIM*jnrD;
1095 /* load j atom coordinates */
1096 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1097 x+j_coord_offsetC,x+j_coord_offsetD,
1100 /* Calculate displacement vector */
1101 dx00 = _mm_sub_ps(ix0,jx0);
1102 dy00 = _mm_sub_ps(iy0,jy0);
1103 dz00 = _mm_sub_ps(iz0,jz0);
1104 dx10 = _mm_sub_ps(ix1,jx0);
1105 dy10 = _mm_sub_ps(iy1,jy0);
1106 dz10 = _mm_sub_ps(iz1,jz0);
1107 dx20 = _mm_sub_ps(ix2,jx0);
1108 dy20 = _mm_sub_ps(iy2,jy0);
1109 dz20 = _mm_sub_ps(iz2,jz0);
1110 dx30 = _mm_sub_ps(ix3,jx0);
1111 dy30 = _mm_sub_ps(iy3,jy0);
1112 dz30 = _mm_sub_ps(iz3,jz0);
1114 /* Calculate squared distance and things based on it */
1115 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1116 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1117 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1118 rsq30 = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1120 rinv10 = gmx_mm_invsqrt_ps(rsq10);
1121 rinv20 = gmx_mm_invsqrt_ps(rsq20);
1122 rinv30 = gmx_mm_invsqrt_ps(rsq30);
1124 rinvsq00 = gmx_mm_inv_ps(rsq00);
1125 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
1126 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
1127 rinvsq30 = _mm_mul_ps(rinv30,rinv30);
1129 /* Load parameters for j particles */
1130 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1131 charge+jnrC+0,charge+jnrD+0);
1132 vdwjidx0A = 2*vdwtype[jnrA+0];
1133 vdwjidx0B = 2*vdwtype[jnrB+0];
1134 vdwjidx0C = 2*vdwtype[jnrC+0];
1135 vdwjidx0D = 2*vdwtype[jnrD+0];
1137 fjx0 = _mm_setzero_ps();
1138 fjy0 = _mm_setzero_ps();
1139 fjz0 = _mm_setzero_ps();
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 if (gmx_mm_any_lt(rsq00,rcutoff2))
1148 /* Compute parameters for interactions between i and j atoms */
1149 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1150 vdwparam+vdwioffset0+vdwjidx0B,
1151 vdwparam+vdwioffset0+vdwjidx0C,
1152 vdwparam+vdwioffset0+vdwjidx0D,
1155 /* LENNARD-JONES DISPERSION/REPULSION */
1157 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1158 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1160 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
1164 fscal = _mm_and_ps(fscal,cutoff_mask);
1166 fscal = _mm_andnot_ps(dummy_mask,fscal);
1168 /* Calculate temporary vectorial force */
1169 tx = _mm_mul_ps(fscal,dx00);
1170 ty = _mm_mul_ps(fscal,dy00);
1171 tz = _mm_mul_ps(fscal,dz00);
1173 /* Update vectorial force */
1174 fix0 = _mm_add_ps(fix0,tx);
1175 fiy0 = _mm_add_ps(fiy0,ty);
1176 fiz0 = _mm_add_ps(fiz0,tz);
1178 fjx0 = _mm_add_ps(fjx0,tx);
1179 fjy0 = _mm_add_ps(fjy0,ty);
1180 fjz0 = _mm_add_ps(fjz0,tz);
1184 /**************************
1185 * CALCULATE INTERACTIONS *
1186 **************************/
1188 if (gmx_mm_any_lt(rsq10,rcutoff2))
1191 /* Compute parameters for interactions between i and j atoms */
1192 qq10 = _mm_mul_ps(iq1,jq0);
1194 /* REACTION-FIELD ELECTROSTATICS */
1195 felec = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1197 cutoff_mask = _mm_cmplt_ps(rsq10,rcutoff2);
1201 fscal = _mm_and_ps(fscal,cutoff_mask);
1203 fscal = _mm_andnot_ps(dummy_mask,fscal);
1205 /* Calculate temporary vectorial force */
1206 tx = _mm_mul_ps(fscal,dx10);
1207 ty = _mm_mul_ps(fscal,dy10);
1208 tz = _mm_mul_ps(fscal,dz10);
1210 /* Update vectorial force */
1211 fix1 = _mm_add_ps(fix1,tx);
1212 fiy1 = _mm_add_ps(fiy1,ty);
1213 fiz1 = _mm_add_ps(fiz1,tz);
1215 fjx0 = _mm_add_ps(fjx0,tx);
1216 fjy0 = _mm_add_ps(fjy0,ty);
1217 fjz0 = _mm_add_ps(fjz0,tz);
1221 /**************************
1222 * CALCULATE INTERACTIONS *
1223 **************************/
1225 if (gmx_mm_any_lt(rsq20,rcutoff2))
1228 /* Compute parameters for interactions between i and j atoms */
1229 qq20 = _mm_mul_ps(iq2,jq0);
1231 /* REACTION-FIELD ELECTROSTATICS */
1232 felec = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1234 cutoff_mask = _mm_cmplt_ps(rsq20,rcutoff2);
1238 fscal = _mm_and_ps(fscal,cutoff_mask);
1240 fscal = _mm_andnot_ps(dummy_mask,fscal);
1242 /* Calculate temporary vectorial force */
1243 tx = _mm_mul_ps(fscal,dx20);
1244 ty = _mm_mul_ps(fscal,dy20);
1245 tz = _mm_mul_ps(fscal,dz20);
1247 /* Update vectorial force */
1248 fix2 = _mm_add_ps(fix2,tx);
1249 fiy2 = _mm_add_ps(fiy2,ty);
1250 fiz2 = _mm_add_ps(fiz2,tz);
1252 fjx0 = _mm_add_ps(fjx0,tx);
1253 fjy0 = _mm_add_ps(fjy0,ty);
1254 fjz0 = _mm_add_ps(fjz0,tz);
1258 /**************************
1259 * CALCULATE INTERACTIONS *
1260 **************************/
1262 if (gmx_mm_any_lt(rsq30,rcutoff2))
1265 /* Compute parameters for interactions between i and j atoms */
1266 qq30 = _mm_mul_ps(iq3,jq0);
1268 /* REACTION-FIELD ELECTROSTATICS */
1269 felec = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1271 cutoff_mask = _mm_cmplt_ps(rsq30,rcutoff2);
1275 fscal = _mm_and_ps(fscal,cutoff_mask);
1277 fscal = _mm_andnot_ps(dummy_mask,fscal);
1279 /* Calculate temporary vectorial force */
1280 tx = _mm_mul_ps(fscal,dx30);
1281 ty = _mm_mul_ps(fscal,dy30);
1282 tz = _mm_mul_ps(fscal,dz30);
1284 /* Update vectorial force */
1285 fix3 = _mm_add_ps(fix3,tx);
1286 fiy3 = _mm_add_ps(fiy3,ty);
1287 fiz3 = _mm_add_ps(fiz3,tz);
1289 fjx0 = _mm_add_ps(fjx0,tx);
1290 fjy0 = _mm_add_ps(fjy0,ty);
1291 fjz0 = _mm_add_ps(fjz0,tz);
1295 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1296 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1297 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1298 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1300 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1302 /* Inner loop uses 120 flops */
1305 /* End of innermost loop */
1307 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1308 f+i_coord_offset,fshift+i_shift_offset);
1310 /* Increment number of inner iterations */
1311 inneriter += j_index_end - j_index_start;
1313 /* Outer loop uses 24 flops */
1316 /* Increment number of outer iterations */
1319 /* Update outer/inner flops */
1321 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*120);