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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_single.h"
48 #include "kernelutil_x86_sse4_1_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_sse4_1_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_VF_sse4_1_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 refer to j loop unrolling done with SSE, e.g. for the four 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 jnrlistA,jnrlistB,jnrlistC,jnrlistD;
76 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
84 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
86 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
88 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
90 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
91 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
93 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
94 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
101 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
102 __m128 dummy_mask,cutoff_mask;
103 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
104 __m128 one = _mm_set1_ps(1.0);
105 __m128 two = _mm_set1_ps(2.0);
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = _mm_set1_ps(fr->epsfac);
118 charge = mdatoms->chargeA;
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
126 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
127 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
128 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
130 /* Avoid stupid compiler warnings */
131 jnrA = jnrB = jnrC = jnrD = 0;
140 for(iidx=0;iidx<4*DIM;iidx++)
145 /* Start outer loop over neighborlists */
146 for(iidx=0; iidx<nri; iidx++)
148 /* Load shift vector for this list */
149 i_shift_offset = DIM*shiftidx[iidx];
151 /* Load limits for loop over neighbors */
152 j_index_start = jindex[iidx];
153 j_index_end = jindex[iidx+1];
155 /* Get outer coordinate index */
157 i_coord_offset = DIM*inr;
159 /* Load i particle coords and add shift vector */
160 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
161 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
163 fix0 = _mm_setzero_ps();
164 fiy0 = _mm_setzero_ps();
165 fiz0 = _mm_setzero_ps();
166 fix1 = _mm_setzero_ps();
167 fiy1 = _mm_setzero_ps();
168 fiz1 = _mm_setzero_ps();
169 fix2 = _mm_setzero_ps();
170 fiy2 = _mm_setzero_ps();
171 fiz2 = _mm_setzero_ps();
173 /* Reset potential sums */
174 velecsum = _mm_setzero_ps();
175 vvdwsum = _mm_setzero_ps();
177 /* Start inner kernel loop */
178 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
181 /* Get j neighbor index, and coordinate index */
186 j_coord_offsetA = DIM*jnrA;
187 j_coord_offsetB = DIM*jnrB;
188 j_coord_offsetC = DIM*jnrC;
189 j_coord_offsetD = DIM*jnrD;
191 /* load j atom coordinates */
192 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
193 x+j_coord_offsetC,x+j_coord_offsetD,
196 /* Calculate displacement vector */
197 dx00 = _mm_sub_ps(ix0,jx0);
198 dy00 = _mm_sub_ps(iy0,jy0);
199 dz00 = _mm_sub_ps(iz0,jz0);
200 dx10 = _mm_sub_ps(ix1,jx0);
201 dy10 = _mm_sub_ps(iy1,jy0);
202 dz10 = _mm_sub_ps(iz1,jz0);
203 dx20 = _mm_sub_ps(ix2,jx0);
204 dy20 = _mm_sub_ps(iy2,jy0);
205 dz20 = _mm_sub_ps(iz2,jz0);
207 /* Calculate squared distance and things based on it */
208 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
209 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
210 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
212 rinv00 = gmx_mm_invsqrt_ps(rsq00);
213 rinv10 = gmx_mm_invsqrt_ps(rsq10);
214 rinv20 = gmx_mm_invsqrt_ps(rsq20);
216 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
217 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
218 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
220 /* Load parameters for j particles */
221 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
222 charge+jnrC+0,charge+jnrD+0);
223 vdwjidx0A = 2*vdwtype[jnrA+0];
224 vdwjidx0B = 2*vdwtype[jnrB+0];
225 vdwjidx0C = 2*vdwtype[jnrC+0];
226 vdwjidx0D = 2*vdwtype[jnrD+0];
228 fjx0 = _mm_setzero_ps();
229 fjy0 = _mm_setzero_ps();
230 fjz0 = _mm_setzero_ps();
232 /**************************
233 * CALCULATE INTERACTIONS *
234 **************************/
236 /* Compute parameters for interactions between i and j atoms */
237 qq00 = _mm_mul_ps(iq0,jq0);
238 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
239 vdwparam+vdwioffset0+vdwjidx0B,
240 vdwparam+vdwioffset0+vdwjidx0C,
241 vdwparam+vdwioffset0+vdwjidx0D,
244 /* COULOMB ELECTROSTATICS */
245 velec = _mm_mul_ps(qq00,rinv00);
246 felec = _mm_mul_ps(velec,rinvsq00);
248 /* LENNARD-JONES DISPERSION/REPULSION */
250 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
251 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
252 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
253 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
254 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
256 /* Update potential sum for this i atom from the interaction with this j atom. */
257 velecsum = _mm_add_ps(velecsum,velec);
258 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
260 fscal = _mm_add_ps(felec,fvdw);
262 /* Calculate temporary vectorial force */
263 tx = _mm_mul_ps(fscal,dx00);
264 ty = _mm_mul_ps(fscal,dy00);
265 tz = _mm_mul_ps(fscal,dz00);
267 /* Update vectorial force */
268 fix0 = _mm_add_ps(fix0,tx);
269 fiy0 = _mm_add_ps(fiy0,ty);
270 fiz0 = _mm_add_ps(fiz0,tz);
272 fjx0 = _mm_add_ps(fjx0,tx);
273 fjy0 = _mm_add_ps(fjy0,ty);
274 fjz0 = _mm_add_ps(fjz0,tz);
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
280 /* Compute parameters for interactions between i and j atoms */
281 qq10 = _mm_mul_ps(iq1,jq0);
283 /* COULOMB ELECTROSTATICS */
284 velec = _mm_mul_ps(qq10,rinv10);
285 felec = _mm_mul_ps(velec,rinvsq10);
287 /* Update potential sum for this i atom from the interaction with this j atom. */
288 velecsum = _mm_add_ps(velecsum,velec);
292 /* Calculate temporary vectorial force */
293 tx = _mm_mul_ps(fscal,dx10);
294 ty = _mm_mul_ps(fscal,dy10);
295 tz = _mm_mul_ps(fscal,dz10);
297 /* Update vectorial force */
298 fix1 = _mm_add_ps(fix1,tx);
299 fiy1 = _mm_add_ps(fiy1,ty);
300 fiz1 = _mm_add_ps(fiz1,tz);
302 fjx0 = _mm_add_ps(fjx0,tx);
303 fjy0 = _mm_add_ps(fjy0,ty);
304 fjz0 = _mm_add_ps(fjz0,tz);
306 /**************************
307 * CALCULATE INTERACTIONS *
308 **************************/
310 /* Compute parameters for interactions between i and j atoms */
311 qq20 = _mm_mul_ps(iq2,jq0);
313 /* COULOMB ELECTROSTATICS */
314 velec = _mm_mul_ps(qq20,rinv20);
315 felec = _mm_mul_ps(velec,rinvsq20);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velecsum = _mm_add_ps(velecsum,velec);
322 /* Calculate temporary vectorial force */
323 tx = _mm_mul_ps(fscal,dx20);
324 ty = _mm_mul_ps(fscal,dy20);
325 tz = _mm_mul_ps(fscal,dz20);
327 /* Update vectorial force */
328 fix2 = _mm_add_ps(fix2,tx);
329 fiy2 = _mm_add_ps(fiy2,ty);
330 fiz2 = _mm_add_ps(fiz2,tz);
332 fjx0 = _mm_add_ps(fjx0,tx);
333 fjy0 = _mm_add_ps(fjy0,ty);
334 fjz0 = _mm_add_ps(fjz0,tz);
336 fjptrA = f+j_coord_offsetA;
337 fjptrB = f+j_coord_offsetB;
338 fjptrC = f+j_coord_offsetC;
339 fjptrD = f+j_coord_offsetD;
341 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
343 /* Inner loop uses 96 flops */
349 /* Get j neighbor index, and coordinate index */
350 jnrlistA = jjnr[jidx];
351 jnrlistB = jjnr[jidx+1];
352 jnrlistC = jjnr[jidx+2];
353 jnrlistD = jjnr[jidx+3];
354 /* Sign of each element will be negative for non-real atoms.
355 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
356 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
358 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
359 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
360 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
361 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
362 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
363 j_coord_offsetA = DIM*jnrA;
364 j_coord_offsetB = DIM*jnrB;
365 j_coord_offsetC = DIM*jnrC;
366 j_coord_offsetD = DIM*jnrD;
368 /* load j atom coordinates */
369 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
370 x+j_coord_offsetC,x+j_coord_offsetD,
373 /* Calculate displacement vector */
374 dx00 = _mm_sub_ps(ix0,jx0);
375 dy00 = _mm_sub_ps(iy0,jy0);
376 dz00 = _mm_sub_ps(iz0,jz0);
377 dx10 = _mm_sub_ps(ix1,jx0);
378 dy10 = _mm_sub_ps(iy1,jy0);
379 dz10 = _mm_sub_ps(iz1,jz0);
380 dx20 = _mm_sub_ps(ix2,jx0);
381 dy20 = _mm_sub_ps(iy2,jy0);
382 dz20 = _mm_sub_ps(iz2,jz0);
384 /* Calculate squared distance and things based on it */
385 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
386 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
387 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
389 rinv00 = gmx_mm_invsqrt_ps(rsq00);
390 rinv10 = gmx_mm_invsqrt_ps(rsq10);
391 rinv20 = gmx_mm_invsqrt_ps(rsq20);
393 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
394 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
395 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
397 /* Load parameters for j particles */
398 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
399 charge+jnrC+0,charge+jnrD+0);
400 vdwjidx0A = 2*vdwtype[jnrA+0];
401 vdwjidx0B = 2*vdwtype[jnrB+0];
402 vdwjidx0C = 2*vdwtype[jnrC+0];
403 vdwjidx0D = 2*vdwtype[jnrD+0];
405 fjx0 = _mm_setzero_ps();
406 fjy0 = _mm_setzero_ps();
407 fjz0 = _mm_setzero_ps();
409 /**************************
410 * CALCULATE INTERACTIONS *
411 **************************/
413 /* Compute parameters for interactions between i and j atoms */
414 qq00 = _mm_mul_ps(iq0,jq0);
415 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
416 vdwparam+vdwioffset0+vdwjidx0B,
417 vdwparam+vdwioffset0+vdwjidx0C,
418 vdwparam+vdwioffset0+vdwjidx0D,
421 /* COULOMB ELECTROSTATICS */
422 velec = _mm_mul_ps(qq00,rinv00);
423 felec = _mm_mul_ps(velec,rinvsq00);
425 /* LENNARD-JONES DISPERSION/REPULSION */
427 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
428 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
429 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
430 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
431 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
433 /* Update potential sum for this i atom from the interaction with this j atom. */
434 velec = _mm_andnot_ps(dummy_mask,velec);
435 velecsum = _mm_add_ps(velecsum,velec);
436 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
437 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
439 fscal = _mm_add_ps(felec,fvdw);
441 fscal = _mm_andnot_ps(dummy_mask,fscal);
443 /* Calculate temporary vectorial force */
444 tx = _mm_mul_ps(fscal,dx00);
445 ty = _mm_mul_ps(fscal,dy00);
446 tz = _mm_mul_ps(fscal,dz00);
448 /* Update vectorial force */
449 fix0 = _mm_add_ps(fix0,tx);
450 fiy0 = _mm_add_ps(fiy0,ty);
451 fiz0 = _mm_add_ps(fiz0,tz);
453 fjx0 = _mm_add_ps(fjx0,tx);
454 fjy0 = _mm_add_ps(fjy0,ty);
455 fjz0 = _mm_add_ps(fjz0,tz);
457 /**************************
458 * CALCULATE INTERACTIONS *
459 **************************/
461 /* Compute parameters for interactions between i and j atoms */
462 qq10 = _mm_mul_ps(iq1,jq0);
464 /* COULOMB ELECTROSTATICS */
465 velec = _mm_mul_ps(qq10,rinv10);
466 felec = _mm_mul_ps(velec,rinvsq10);
468 /* Update potential sum for this i atom from the interaction with this j atom. */
469 velec = _mm_andnot_ps(dummy_mask,velec);
470 velecsum = _mm_add_ps(velecsum,velec);
474 fscal = _mm_andnot_ps(dummy_mask,fscal);
476 /* Calculate temporary vectorial force */
477 tx = _mm_mul_ps(fscal,dx10);
478 ty = _mm_mul_ps(fscal,dy10);
479 tz = _mm_mul_ps(fscal,dz10);
481 /* Update vectorial force */
482 fix1 = _mm_add_ps(fix1,tx);
483 fiy1 = _mm_add_ps(fiy1,ty);
484 fiz1 = _mm_add_ps(fiz1,tz);
486 fjx0 = _mm_add_ps(fjx0,tx);
487 fjy0 = _mm_add_ps(fjy0,ty);
488 fjz0 = _mm_add_ps(fjz0,tz);
490 /**************************
491 * CALCULATE INTERACTIONS *
492 **************************/
494 /* Compute parameters for interactions between i and j atoms */
495 qq20 = _mm_mul_ps(iq2,jq0);
497 /* COULOMB ELECTROSTATICS */
498 velec = _mm_mul_ps(qq20,rinv20);
499 felec = _mm_mul_ps(velec,rinvsq20);
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 velec = _mm_andnot_ps(dummy_mask,velec);
503 velecsum = _mm_add_ps(velecsum,velec);
507 fscal = _mm_andnot_ps(dummy_mask,fscal);
509 /* Calculate temporary vectorial force */
510 tx = _mm_mul_ps(fscal,dx20);
511 ty = _mm_mul_ps(fscal,dy20);
512 tz = _mm_mul_ps(fscal,dz20);
514 /* Update vectorial force */
515 fix2 = _mm_add_ps(fix2,tx);
516 fiy2 = _mm_add_ps(fiy2,ty);
517 fiz2 = _mm_add_ps(fiz2,tz);
519 fjx0 = _mm_add_ps(fjx0,tx);
520 fjy0 = _mm_add_ps(fjy0,ty);
521 fjz0 = _mm_add_ps(fjz0,tz);
523 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
524 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
525 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
526 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
528 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
530 /* Inner loop uses 96 flops */
533 /* End of innermost loop */
535 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
536 f+i_coord_offset,fshift+i_shift_offset);
539 /* Update potential energies */
540 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
541 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
543 /* Increment number of inner iterations */
544 inneriter += j_index_end - j_index_start;
546 /* Outer loop uses 20 flops */
549 /* Increment number of outer iterations */
552 /* Update outer/inner flops */
554 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*96);
557 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_sse4_1_single
558 * Electrostatics interaction: Coulomb
559 * VdW interaction: LennardJones
560 * Geometry: Water3-Particle
561 * Calculate force/pot: Force
564 nb_kernel_ElecCoul_VdwLJ_GeomW3P1_F_sse4_1_single
565 (t_nblist * gmx_restrict nlist,
566 rvec * gmx_restrict xx,
567 rvec * gmx_restrict ff,
568 t_forcerec * gmx_restrict fr,
569 t_mdatoms * gmx_restrict mdatoms,
570 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
571 t_nrnb * gmx_restrict nrnb)
573 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
574 * just 0 for non-waters.
575 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
576 * jnr indices corresponding to data put in the four positions in the SIMD register.
578 int i_shift_offset,i_coord_offset,outeriter,inneriter;
579 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
580 int jnrA,jnrB,jnrC,jnrD;
581 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
582 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
583 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
585 real *shiftvec,*fshift,*x,*f;
586 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
588 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
590 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
592 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
594 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
595 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
596 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
597 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
598 __m128 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
599 __m128 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
600 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
603 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
606 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
607 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
608 __m128 dummy_mask,cutoff_mask;
609 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
610 __m128 one = _mm_set1_ps(1.0);
611 __m128 two = _mm_set1_ps(2.0);
617 jindex = nlist->jindex;
619 shiftidx = nlist->shift;
621 shiftvec = fr->shift_vec[0];
622 fshift = fr->fshift[0];
623 facel = _mm_set1_ps(fr->epsfac);
624 charge = mdatoms->chargeA;
625 nvdwtype = fr->ntype;
627 vdwtype = mdatoms->typeA;
629 /* Setup water-specific parameters */
630 inr = nlist->iinr[0];
631 iq0 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
632 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
633 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
634 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
636 /* Avoid stupid compiler warnings */
637 jnrA = jnrB = jnrC = jnrD = 0;
646 for(iidx=0;iidx<4*DIM;iidx++)
651 /* Start outer loop over neighborlists */
652 for(iidx=0; iidx<nri; iidx++)
654 /* Load shift vector for this list */
655 i_shift_offset = DIM*shiftidx[iidx];
657 /* Load limits for loop over neighbors */
658 j_index_start = jindex[iidx];
659 j_index_end = jindex[iidx+1];
661 /* Get outer coordinate index */
663 i_coord_offset = DIM*inr;
665 /* Load i particle coords and add shift vector */
666 gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
667 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
669 fix0 = _mm_setzero_ps();
670 fiy0 = _mm_setzero_ps();
671 fiz0 = _mm_setzero_ps();
672 fix1 = _mm_setzero_ps();
673 fiy1 = _mm_setzero_ps();
674 fiz1 = _mm_setzero_ps();
675 fix2 = _mm_setzero_ps();
676 fiy2 = _mm_setzero_ps();
677 fiz2 = _mm_setzero_ps();
679 /* Start inner kernel loop */
680 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
683 /* Get j neighbor index, and coordinate index */
688 j_coord_offsetA = DIM*jnrA;
689 j_coord_offsetB = DIM*jnrB;
690 j_coord_offsetC = DIM*jnrC;
691 j_coord_offsetD = DIM*jnrD;
693 /* load j atom coordinates */
694 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
695 x+j_coord_offsetC,x+j_coord_offsetD,
698 /* Calculate displacement vector */
699 dx00 = _mm_sub_ps(ix0,jx0);
700 dy00 = _mm_sub_ps(iy0,jy0);
701 dz00 = _mm_sub_ps(iz0,jz0);
702 dx10 = _mm_sub_ps(ix1,jx0);
703 dy10 = _mm_sub_ps(iy1,jy0);
704 dz10 = _mm_sub_ps(iz1,jz0);
705 dx20 = _mm_sub_ps(ix2,jx0);
706 dy20 = _mm_sub_ps(iy2,jy0);
707 dz20 = _mm_sub_ps(iz2,jz0);
709 /* Calculate squared distance and things based on it */
710 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
711 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
712 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
714 rinv00 = gmx_mm_invsqrt_ps(rsq00);
715 rinv10 = gmx_mm_invsqrt_ps(rsq10);
716 rinv20 = gmx_mm_invsqrt_ps(rsq20);
718 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
719 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
720 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
722 /* Load parameters for j particles */
723 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
724 charge+jnrC+0,charge+jnrD+0);
725 vdwjidx0A = 2*vdwtype[jnrA+0];
726 vdwjidx0B = 2*vdwtype[jnrB+0];
727 vdwjidx0C = 2*vdwtype[jnrC+0];
728 vdwjidx0D = 2*vdwtype[jnrD+0];
730 fjx0 = _mm_setzero_ps();
731 fjy0 = _mm_setzero_ps();
732 fjz0 = _mm_setzero_ps();
734 /**************************
735 * CALCULATE INTERACTIONS *
736 **************************/
738 /* Compute parameters for interactions between i and j atoms */
739 qq00 = _mm_mul_ps(iq0,jq0);
740 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
741 vdwparam+vdwioffset0+vdwjidx0B,
742 vdwparam+vdwioffset0+vdwjidx0C,
743 vdwparam+vdwioffset0+vdwjidx0D,
746 /* COULOMB ELECTROSTATICS */
747 velec = _mm_mul_ps(qq00,rinv00);
748 felec = _mm_mul_ps(velec,rinvsq00);
750 /* LENNARD-JONES DISPERSION/REPULSION */
752 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
753 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
755 fscal = _mm_add_ps(felec,fvdw);
757 /* Calculate temporary vectorial force */
758 tx = _mm_mul_ps(fscal,dx00);
759 ty = _mm_mul_ps(fscal,dy00);
760 tz = _mm_mul_ps(fscal,dz00);
762 /* Update vectorial force */
763 fix0 = _mm_add_ps(fix0,tx);
764 fiy0 = _mm_add_ps(fiy0,ty);
765 fiz0 = _mm_add_ps(fiz0,tz);
767 fjx0 = _mm_add_ps(fjx0,tx);
768 fjy0 = _mm_add_ps(fjy0,ty);
769 fjz0 = _mm_add_ps(fjz0,tz);
771 /**************************
772 * CALCULATE INTERACTIONS *
773 **************************/
775 /* Compute parameters for interactions between i and j atoms */
776 qq10 = _mm_mul_ps(iq1,jq0);
778 /* COULOMB ELECTROSTATICS */
779 velec = _mm_mul_ps(qq10,rinv10);
780 felec = _mm_mul_ps(velec,rinvsq10);
784 /* Calculate temporary vectorial force */
785 tx = _mm_mul_ps(fscal,dx10);
786 ty = _mm_mul_ps(fscal,dy10);
787 tz = _mm_mul_ps(fscal,dz10);
789 /* Update vectorial force */
790 fix1 = _mm_add_ps(fix1,tx);
791 fiy1 = _mm_add_ps(fiy1,ty);
792 fiz1 = _mm_add_ps(fiz1,tz);
794 fjx0 = _mm_add_ps(fjx0,tx);
795 fjy0 = _mm_add_ps(fjy0,ty);
796 fjz0 = _mm_add_ps(fjz0,tz);
798 /**************************
799 * CALCULATE INTERACTIONS *
800 **************************/
802 /* Compute parameters for interactions between i and j atoms */
803 qq20 = _mm_mul_ps(iq2,jq0);
805 /* COULOMB ELECTROSTATICS */
806 velec = _mm_mul_ps(qq20,rinv20);
807 felec = _mm_mul_ps(velec,rinvsq20);
811 /* Calculate temporary vectorial force */
812 tx = _mm_mul_ps(fscal,dx20);
813 ty = _mm_mul_ps(fscal,dy20);
814 tz = _mm_mul_ps(fscal,dz20);
816 /* Update vectorial force */
817 fix2 = _mm_add_ps(fix2,tx);
818 fiy2 = _mm_add_ps(fiy2,ty);
819 fiz2 = _mm_add_ps(fiz2,tz);
821 fjx0 = _mm_add_ps(fjx0,tx);
822 fjy0 = _mm_add_ps(fjy0,ty);
823 fjz0 = _mm_add_ps(fjz0,tz);
825 fjptrA = f+j_coord_offsetA;
826 fjptrB = f+j_coord_offsetB;
827 fjptrC = f+j_coord_offsetC;
828 fjptrD = f+j_coord_offsetD;
830 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
832 /* Inner loop uses 88 flops */
838 /* Get j neighbor index, and coordinate index */
839 jnrlistA = jjnr[jidx];
840 jnrlistB = jjnr[jidx+1];
841 jnrlistC = jjnr[jidx+2];
842 jnrlistD = jjnr[jidx+3];
843 /* Sign of each element will be negative for non-real atoms.
844 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
845 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
847 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
848 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
849 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
850 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
851 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
852 j_coord_offsetA = DIM*jnrA;
853 j_coord_offsetB = DIM*jnrB;
854 j_coord_offsetC = DIM*jnrC;
855 j_coord_offsetD = DIM*jnrD;
857 /* load j atom coordinates */
858 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
859 x+j_coord_offsetC,x+j_coord_offsetD,
862 /* Calculate displacement vector */
863 dx00 = _mm_sub_ps(ix0,jx0);
864 dy00 = _mm_sub_ps(iy0,jy0);
865 dz00 = _mm_sub_ps(iz0,jz0);
866 dx10 = _mm_sub_ps(ix1,jx0);
867 dy10 = _mm_sub_ps(iy1,jy0);
868 dz10 = _mm_sub_ps(iz1,jz0);
869 dx20 = _mm_sub_ps(ix2,jx0);
870 dy20 = _mm_sub_ps(iy2,jy0);
871 dz20 = _mm_sub_ps(iz2,jz0);
873 /* Calculate squared distance and things based on it */
874 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
875 rsq10 = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
876 rsq20 = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
878 rinv00 = gmx_mm_invsqrt_ps(rsq00);
879 rinv10 = gmx_mm_invsqrt_ps(rsq10);
880 rinv20 = gmx_mm_invsqrt_ps(rsq20);
882 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
883 rinvsq10 = _mm_mul_ps(rinv10,rinv10);
884 rinvsq20 = _mm_mul_ps(rinv20,rinv20);
886 /* Load parameters for j particles */
887 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
888 charge+jnrC+0,charge+jnrD+0);
889 vdwjidx0A = 2*vdwtype[jnrA+0];
890 vdwjidx0B = 2*vdwtype[jnrB+0];
891 vdwjidx0C = 2*vdwtype[jnrC+0];
892 vdwjidx0D = 2*vdwtype[jnrD+0];
894 fjx0 = _mm_setzero_ps();
895 fjy0 = _mm_setzero_ps();
896 fjz0 = _mm_setzero_ps();
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
902 /* Compute parameters for interactions between i and j atoms */
903 qq00 = _mm_mul_ps(iq0,jq0);
904 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
905 vdwparam+vdwioffset0+vdwjidx0B,
906 vdwparam+vdwioffset0+vdwjidx0C,
907 vdwparam+vdwioffset0+vdwjidx0D,
910 /* COULOMB ELECTROSTATICS */
911 velec = _mm_mul_ps(qq00,rinv00);
912 felec = _mm_mul_ps(velec,rinvsq00);
914 /* LENNARD-JONES DISPERSION/REPULSION */
916 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
917 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
919 fscal = _mm_add_ps(felec,fvdw);
921 fscal = _mm_andnot_ps(dummy_mask,fscal);
923 /* Calculate temporary vectorial force */
924 tx = _mm_mul_ps(fscal,dx00);
925 ty = _mm_mul_ps(fscal,dy00);
926 tz = _mm_mul_ps(fscal,dz00);
928 /* Update vectorial force */
929 fix0 = _mm_add_ps(fix0,tx);
930 fiy0 = _mm_add_ps(fiy0,ty);
931 fiz0 = _mm_add_ps(fiz0,tz);
933 fjx0 = _mm_add_ps(fjx0,tx);
934 fjy0 = _mm_add_ps(fjy0,ty);
935 fjz0 = _mm_add_ps(fjz0,tz);
937 /**************************
938 * CALCULATE INTERACTIONS *
939 **************************/
941 /* Compute parameters for interactions between i and j atoms */
942 qq10 = _mm_mul_ps(iq1,jq0);
944 /* COULOMB ELECTROSTATICS */
945 velec = _mm_mul_ps(qq10,rinv10);
946 felec = _mm_mul_ps(velec,rinvsq10);
950 fscal = _mm_andnot_ps(dummy_mask,fscal);
952 /* Calculate temporary vectorial force */
953 tx = _mm_mul_ps(fscal,dx10);
954 ty = _mm_mul_ps(fscal,dy10);
955 tz = _mm_mul_ps(fscal,dz10);
957 /* Update vectorial force */
958 fix1 = _mm_add_ps(fix1,tx);
959 fiy1 = _mm_add_ps(fiy1,ty);
960 fiz1 = _mm_add_ps(fiz1,tz);
962 fjx0 = _mm_add_ps(fjx0,tx);
963 fjy0 = _mm_add_ps(fjy0,ty);
964 fjz0 = _mm_add_ps(fjz0,tz);
966 /**************************
967 * CALCULATE INTERACTIONS *
968 **************************/
970 /* Compute parameters for interactions between i and j atoms */
971 qq20 = _mm_mul_ps(iq2,jq0);
973 /* COULOMB ELECTROSTATICS */
974 velec = _mm_mul_ps(qq20,rinv20);
975 felec = _mm_mul_ps(velec,rinvsq20);
979 fscal = _mm_andnot_ps(dummy_mask,fscal);
981 /* Calculate temporary vectorial force */
982 tx = _mm_mul_ps(fscal,dx20);
983 ty = _mm_mul_ps(fscal,dy20);
984 tz = _mm_mul_ps(fscal,dz20);
986 /* Update vectorial force */
987 fix2 = _mm_add_ps(fix2,tx);
988 fiy2 = _mm_add_ps(fiy2,ty);
989 fiz2 = _mm_add_ps(fiz2,tz);
991 fjx0 = _mm_add_ps(fjx0,tx);
992 fjy0 = _mm_add_ps(fjy0,ty);
993 fjz0 = _mm_add_ps(fjz0,tz);
995 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
996 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
997 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
998 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1000 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjx0,fjy0,fjz0);
1002 /* Inner loop uses 88 flops */
1005 /* End of innermost loop */
1007 gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1008 f+i_coord_offset,fshift+i_shift_offset);
1010 /* Increment number of inner iterations */
1011 inneriter += j_index_end - j_index_start;
1013 /* Outer loop uses 18 flops */
1016 /* Increment number of outer iterations */
1019 /* Update outer/inner flops */
1021 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*88);