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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 "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.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_ElecRFCut_VdwLJSh_GeomP1P1_VF_sse4_1_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_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;
85 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
86 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
88 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
91 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
94 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
95 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
96 __m128 dummy_mask,cutoff_mask;
97 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
98 __m128 one = _mm_set1_ps(1.0);
99 __m128 two = _mm_set1_ps(2.0);
105 jindex = nlist->jindex;
107 shiftidx = nlist->shift;
109 shiftvec = fr->shift_vec[0];
110 fshift = fr->fshift[0];
111 facel = _mm_set1_ps(fr->epsfac);
112 charge = mdatoms->chargeA;
113 krf = _mm_set1_ps(fr->ic->k_rf);
114 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
115 crf = _mm_set1_ps(fr->ic->c_rf);
116 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
121 rcutoff_scalar = fr->rcoulomb;
122 rcutoff = _mm_set1_ps(rcutoff_scalar);
123 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
125 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
126 rvdw = _mm_set1_ps(fr->rvdw);
128 /* Avoid stupid compiler warnings */
129 jnrA = jnrB = jnrC = jnrD = 0;
138 for(iidx=0;iidx<4*DIM;iidx++)
143 /* Start outer loop over neighborlists */
144 for(iidx=0; iidx<nri; iidx++)
146 /* Load shift vector for this list */
147 i_shift_offset = DIM*shiftidx[iidx];
149 /* Load limits for loop over neighbors */
150 j_index_start = jindex[iidx];
151 j_index_end = jindex[iidx+1];
153 /* Get outer coordinate index */
155 i_coord_offset = DIM*inr;
157 /* Load i particle coords and add shift vector */
158 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
160 fix0 = _mm_setzero_ps();
161 fiy0 = _mm_setzero_ps();
162 fiz0 = _mm_setzero_ps();
164 /* Load parameters for i particles */
165 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
166 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
168 /* Reset potential sums */
169 velecsum = _mm_setzero_ps();
170 vvdwsum = _mm_setzero_ps();
172 /* Start inner kernel loop */
173 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
176 /* Get j neighbor index, and coordinate index */
181 j_coord_offsetA = DIM*jnrA;
182 j_coord_offsetB = DIM*jnrB;
183 j_coord_offsetC = DIM*jnrC;
184 j_coord_offsetD = DIM*jnrD;
186 /* load j atom coordinates */
187 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
188 x+j_coord_offsetC,x+j_coord_offsetD,
191 /* Calculate displacement vector */
192 dx00 = _mm_sub_ps(ix0,jx0);
193 dy00 = _mm_sub_ps(iy0,jy0);
194 dz00 = _mm_sub_ps(iz0,jz0);
196 /* Calculate squared distance and things based on it */
197 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
199 rinv00 = gmx_mm_invsqrt_ps(rsq00);
201 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
203 /* Load parameters for j particles */
204 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
205 charge+jnrC+0,charge+jnrD+0);
206 vdwjidx0A = 2*vdwtype[jnrA+0];
207 vdwjidx0B = 2*vdwtype[jnrB+0];
208 vdwjidx0C = 2*vdwtype[jnrC+0];
209 vdwjidx0D = 2*vdwtype[jnrD+0];
211 /**************************
212 * CALCULATE INTERACTIONS *
213 **************************/
215 if (gmx_mm_any_lt(rsq00,rcutoff2))
218 /* Compute parameters for interactions between i and j atoms */
219 qq00 = _mm_mul_ps(iq0,jq0);
220 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
221 vdwparam+vdwioffset0+vdwjidx0B,
222 vdwparam+vdwioffset0+vdwjidx0C,
223 vdwparam+vdwioffset0+vdwjidx0D,
226 /* REACTION-FIELD ELECTROSTATICS */
227 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
228 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
230 /* LENNARD-JONES DISPERSION/REPULSION */
232 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
233 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
234 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
235 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) ,
236 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
237 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
239 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
241 /* Update potential sum for this i atom from the interaction with this j atom. */
242 velec = _mm_and_ps(velec,cutoff_mask);
243 velecsum = _mm_add_ps(velecsum,velec);
244 vvdw = _mm_and_ps(vvdw,cutoff_mask);
245 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
247 fscal = _mm_add_ps(felec,fvdw);
249 fscal = _mm_and_ps(fscal,cutoff_mask);
251 /* Calculate temporary vectorial force */
252 tx = _mm_mul_ps(fscal,dx00);
253 ty = _mm_mul_ps(fscal,dy00);
254 tz = _mm_mul_ps(fscal,dz00);
256 /* Update vectorial force */
257 fix0 = _mm_add_ps(fix0,tx);
258 fiy0 = _mm_add_ps(fiy0,ty);
259 fiz0 = _mm_add_ps(fiz0,tz);
261 fjptrA = f+j_coord_offsetA;
262 fjptrB = f+j_coord_offsetB;
263 fjptrC = f+j_coord_offsetC;
264 fjptrD = f+j_coord_offsetD;
265 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
269 /* Inner loop uses 54 flops */
275 /* Get j neighbor index, and coordinate index */
276 jnrlistA = jjnr[jidx];
277 jnrlistB = jjnr[jidx+1];
278 jnrlistC = jjnr[jidx+2];
279 jnrlistD = jjnr[jidx+3];
280 /* Sign of each element will be negative for non-real atoms.
281 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
282 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
284 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
285 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
286 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
287 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
288 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
289 j_coord_offsetA = DIM*jnrA;
290 j_coord_offsetB = DIM*jnrB;
291 j_coord_offsetC = DIM*jnrC;
292 j_coord_offsetD = DIM*jnrD;
294 /* load j atom coordinates */
295 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
296 x+j_coord_offsetC,x+j_coord_offsetD,
299 /* Calculate displacement vector */
300 dx00 = _mm_sub_ps(ix0,jx0);
301 dy00 = _mm_sub_ps(iy0,jy0);
302 dz00 = _mm_sub_ps(iz0,jz0);
304 /* Calculate squared distance and things based on it */
305 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
307 rinv00 = gmx_mm_invsqrt_ps(rsq00);
309 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
311 /* Load parameters for j particles */
312 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
313 charge+jnrC+0,charge+jnrD+0);
314 vdwjidx0A = 2*vdwtype[jnrA+0];
315 vdwjidx0B = 2*vdwtype[jnrB+0];
316 vdwjidx0C = 2*vdwtype[jnrC+0];
317 vdwjidx0D = 2*vdwtype[jnrD+0];
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 if (gmx_mm_any_lt(rsq00,rcutoff2))
326 /* Compute parameters for interactions between i and j atoms */
327 qq00 = _mm_mul_ps(iq0,jq0);
328 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
329 vdwparam+vdwioffset0+vdwjidx0B,
330 vdwparam+vdwioffset0+vdwjidx0C,
331 vdwparam+vdwioffset0+vdwjidx0D,
334 /* REACTION-FIELD ELECTROSTATICS */
335 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
336 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
338 /* LENNARD-JONES DISPERSION/REPULSION */
340 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
341 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
342 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
343 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) ,
344 _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
345 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
347 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velec = _mm_and_ps(velec,cutoff_mask);
351 velec = _mm_andnot_ps(dummy_mask,velec);
352 velecsum = _mm_add_ps(velecsum,velec);
353 vvdw = _mm_and_ps(vvdw,cutoff_mask);
354 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
355 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
357 fscal = _mm_add_ps(felec,fvdw);
359 fscal = _mm_and_ps(fscal,cutoff_mask);
361 fscal = _mm_andnot_ps(dummy_mask,fscal);
363 /* Calculate temporary vectorial force */
364 tx = _mm_mul_ps(fscal,dx00);
365 ty = _mm_mul_ps(fscal,dy00);
366 tz = _mm_mul_ps(fscal,dz00);
368 /* Update vectorial force */
369 fix0 = _mm_add_ps(fix0,tx);
370 fiy0 = _mm_add_ps(fiy0,ty);
371 fiz0 = _mm_add_ps(fiz0,tz);
373 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
374 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
375 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
376 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
377 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
381 /* Inner loop uses 54 flops */
384 /* End of innermost loop */
386 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
387 f+i_coord_offset,fshift+i_shift_offset);
390 /* Update potential energies */
391 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
392 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
394 /* Increment number of inner iterations */
395 inneriter += j_index_end - j_index_start;
397 /* Outer loop uses 9 flops */
400 /* Increment number of outer iterations */
403 /* Update outer/inner flops */
405 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*54);
408 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sse4_1_single
409 * Electrostatics interaction: ReactionField
410 * VdW interaction: LennardJones
411 * Geometry: Particle-Particle
412 * Calculate force/pot: Force
415 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sse4_1_single
416 (t_nblist * gmx_restrict nlist,
417 rvec * gmx_restrict xx,
418 rvec * gmx_restrict ff,
419 t_forcerec * gmx_restrict fr,
420 t_mdatoms * gmx_restrict mdatoms,
421 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
422 t_nrnb * gmx_restrict nrnb)
424 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
425 * just 0 for non-waters.
426 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
427 * jnr indices corresponding to data put in the four positions in the SIMD register.
429 int i_shift_offset,i_coord_offset,outeriter,inneriter;
430 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
431 int jnrA,jnrB,jnrC,jnrD;
432 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
433 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
434 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
436 real *shiftvec,*fshift,*x,*f;
437 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
439 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
441 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
442 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
443 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
444 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
445 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
448 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
451 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
452 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
453 __m128 dummy_mask,cutoff_mask;
454 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
455 __m128 one = _mm_set1_ps(1.0);
456 __m128 two = _mm_set1_ps(2.0);
462 jindex = nlist->jindex;
464 shiftidx = nlist->shift;
466 shiftvec = fr->shift_vec[0];
467 fshift = fr->fshift[0];
468 facel = _mm_set1_ps(fr->epsfac);
469 charge = mdatoms->chargeA;
470 krf = _mm_set1_ps(fr->ic->k_rf);
471 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
472 crf = _mm_set1_ps(fr->ic->c_rf);
473 nvdwtype = fr->ntype;
475 vdwtype = mdatoms->typeA;
477 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
478 rcutoff_scalar = fr->rcoulomb;
479 rcutoff = _mm_set1_ps(rcutoff_scalar);
480 rcutoff2 = _mm_mul_ps(rcutoff,rcutoff);
482 sh_vdw_invrcut6 = _mm_set1_ps(fr->ic->sh_invrc6);
483 rvdw = _mm_set1_ps(fr->rvdw);
485 /* Avoid stupid compiler warnings */
486 jnrA = jnrB = jnrC = jnrD = 0;
495 for(iidx=0;iidx<4*DIM;iidx++)
500 /* Start outer loop over neighborlists */
501 for(iidx=0; iidx<nri; iidx++)
503 /* Load shift vector for this list */
504 i_shift_offset = DIM*shiftidx[iidx];
506 /* Load limits for loop over neighbors */
507 j_index_start = jindex[iidx];
508 j_index_end = jindex[iidx+1];
510 /* Get outer coordinate index */
512 i_coord_offset = DIM*inr;
514 /* Load i particle coords and add shift vector */
515 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
517 fix0 = _mm_setzero_ps();
518 fiy0 = _mm_setzero_ps();
519 fiz0 = _mm_setzero_ps();
521 /* Load parameters for i particles */
522 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
523 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
525 /* Start inner kernel loop */
526 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
529 /* Get j neighbor index, and coordinate index */
534 j_coord_offsetA = DIM*jnrA;
535 j_coord_offsetB = DIM*jnrB;
536 j_coord_offsetC = DIM*jnrC;
537 j_coord_offsetD = DIM*jnrD;
539 /* load j atom coordinates */
540 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
541 x+j_coord_offsetC,x+j_coord_offsetD,
544 /* Calculate displacement vector */
545 dx00 = _mm_sub_ps(ix0,jx0);
546 dy00 = _mm_sub_ps(iy0,jy0);
547 dz00 = _mm_sub_ps(iz0,jz0);
549 /* Calculate squared distance and things based on it */
550 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
552 rinv00 = gmx_mm_invsqrt_ps(rsq00);
554 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
556 /* Load parameters for j particles */
557 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
558 charge+jnrC+0,charge+jnrD+0);
559 vdwjidx0A = 2*vdwtype[jnrA+0];
560 vdwjidx0B = 2*vdwtype[jnrB+0];
561 vdwjidx0C = 2*vdwtype[jnrC+0];
562 vdwjidx0D = 2*vdwtype[jnrD+0];
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 if (gmx_mm_any_lt(rsq00,rcutoff2))
571 /* Compute parameters for interactions between i and j atoms */
572 qq00 = _mm_mul_ps(iq0,jq0);
573 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
574 vdwparam+vdwioffset0+vdwjidx0B,
575 vdwparam+vdwioffset0+vdwjidx0C,
576 vdwparam+vdwioffset0+vdwjidx0D,
579 /* REACTION-FIELD ELECTROSTATICS */
580 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
582 /* LENNARD-JONES DISPERSION/REPULSION */
584 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
585 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
587 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
589 fscal = _mm_add_ps(felec,fvdw);
591 fscal = _mm_and_ps(fscal,cutoff_mask);
593 /* Calculate temporary vectorial force */
594 tx = _mm_mul_ps(fscal,dx00);
595 ty = _mm_mul_ps(fscal,dy00);
596 tz = _mm_mul_ps(fscal,dz00);
598 /* Update vectorial force */
599 fix0 = _mm_add_ps(fix0,tx);
600 fiy0 = _mm_add_ps(fiy0,ty);
601 fiz0 = _mm_add_ps(fiz0,tz);
603 fjptrA = f+j_coord_offsetA;
604 fjptrB = f+j_coord_offsetB;
605 fjptrC = f+j_coord_offsetC;
606 fjptrD = f+j_coord_offsetD;
607 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
611 /* Inner loop uses 37 flops */
617 /* Get j neighbor index, and coordinate index */
618 jnrlistA = jjnr[jidx];
619 jnrlistB = jjnr[jidx+1];
620 jnrlistC = jjnr[jidx+2];
621 jnrlistD = jjnr[jidx+3];
622 /* Sign of each element will be negative for non-real atoms.
623 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
624 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
626 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
627 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
628 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
629 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
630 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
631 j_coord_offsetA = DIM*jnrA;
632 j_coord_offsetB = DIM*jnrB;
633 j_coord_offsetC = DIM*jnrC;
634 j_coord_offsetD = DIM*jnrD;
636 /* load j atom coordinates */
637 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
638 x+j_coord_offsetC,x+j_coord_offsetD,
641 /* Calculate displacement vector */
642 dx00 = _mm_sub_ps(ix0,jx0);
643 dy00 = _mm_sub_ps(iy0,jy0);
644 dz00 = _mm_sub_ps(iz0,jz0);
646 /* Calculate squared distance and things based on it */
647 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
649 rinv00 = gmx_mm_invsqrt_ps(rsq00);
651 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
653 /* Load parameters for j particles */
654 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
655 charge+jnrC+0,charge+jnrD+0);
656 vdwjidx0A = 2*vdwtype[jnrA+0];
657 vdwjidx0B = 2*vdwtype[jnrB+0];
658 vdwjidx0C = 2*vdwtype[jnrC+0];
659 vdwjidx0D = 2*vdwtype[jnrD+0];
661 /**************************
662 * CALCULATE INTERACTIONS *
663 **************************/
665 if (gmx_mm_any_lt(rsq00,rcutoff2))
668 /* Compute parameters for interactions between i and j atoms */
669 qq00 = _mm_mul_ps(iq0,jq0);
670 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
671 vdwparam+vdwioffset0+vdwjidx0B,
672 vdwparam+vdwioffset0+vdwjidx0C,
673 vdwparam+vdwioffset0+vdwjidx0D,
676 /* REACTION-FIELD ELECTROSTATICS */
677 felec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
679 /* LENNARD-JONES DISPERSION/REPULSION */
681 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
682 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
684 cutoff_mask = _mm_cmplt_ps(rsq00,rcutoff2);
686 fscal = _mm_add_ps(felec,fvdw);
688 fscal = _mm_and_ps(fscal,cutoff_mask);
690 fscal = _mm_andnot_ps(dummy_mask,fscal);
692 /* Calculate temporary vectorial force */
693 tx = _mm_mul_ps(fscal,dx00);
694 ty = _mm_mul_ps(fscal,dy00);
695 tz = _mm_mul_ps(fscal,dz00);
697 /* Update vectorial force */
698 fix0 = _mm_add_ps(fix0,tx);
699 fiy0 = _mm_add_ps(fiy0,ty);
700 fiz0 = _mm_add_ps(fiz0,tz);
702 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
703 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
704 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
705 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
706 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
710 /* Inner loop uses 37 flops */
713 /* End of innermost loop */
715 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
716 f+i_coord_offset,fshift+i_shift_offset);
718 /* Increment number of inner iterations */
719 inneriter += j_index_end - j_index_start;
721 /* Outer loop uses 7 flops */
724 /* Increment number of outer iterations */
727 /* Update outer/inner flops */
729 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);