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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_GeomP1P1_VF_sse4_1_single
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwLJ_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 nvdwtype = fr->ntype;
115 vdwtype = mdatoms->typeA;
117 /* Avoid stupid compiler warnings */
118 jnrA = jnrB = jnrC = jnrD = 0;
127 for(iidx=0;iidx<4*DIM;iidx++)
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
135 /* Load shift vector for this list */
136 i_shift_offset = DIM*shiftidx[iidx];
138 /* Load limits for loop over neighbors */
139 j_index_start = jindex[iidx];
140 j_index_end = jindex[iidx+1];
142 /* Get outer coordinate index */
144 i_coord_offset = DIM*inr;
146 /* Load i particle coords and add shift vector */
147 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
149 fix0 = _mm_setzero_ps();
150 fiy0 = _mm_setzero_ps();
151 fiz0 = _mm_setzero_ps();
153 /* Load parameters for i particles */
154 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 /* Reset potential sums */
158 velecsum = _mm_setzero_ps();
159 vvdwsum = _mm_setzero_ps();
161 /* Start inner kernel loop */
162 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
165 /* Get j neighbor index, and coordinate index */
170 j_coord_offsetA = DIM*jnrA;
171 j_coord_offsetB = DIM*jnrB;
172 j_coord_offsetC = DIM*jnrC;
173 j_coord_offsetD = DIM*jnrD;
175 /* load j atom coordinates */
176 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
177 x+j_coord_offsetC,x+j_coord_offsetD,
180 /* Calculate displacement vector */
181 dx00 = _mm_sub_ps(ix0,jx0);
182 dy00 = _mm_sub_ps(iy0,jy0);
183 dz00 = _mm_sub_ps(iz0,jz0);
185 /* Calculate squared distance and things based on it */
186 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
188 rinv00 = gmx_mm_invsqrt_ps(rsq00);
190 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
192 /* Load parameters for j particles */
193 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
194 charge+jnrC+0,charge+jnrD+0);
195 vdwjidx0A = 2*vdwtype[jnrA+0];
196 vdwjidx0B = 2*vdwtype[jnrB+0];
197 vdwjidx0C = 2*vdwtype[jnrC+0];
198 vdwjidx0D = 2*vdwtype[jnrD+0];
200 /**************************
201 * CALCULATE INTERACTIONS *
202 **************************/
204 /* Compute parameters for interactions between i and j atoms */
205 qq00 = _mm_mul_ps(iq0,jq0);
206 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
207 vdwparam+vdwioffset0+vdwjidx0B,
208 vdwparam+vdwioffset0+vdwjidx0C,
209 vdwparam+vdwioffset0+vdwjidx0D,
212 /* COULOMB ELECTROSTATICS */
213 velec = _mm_mul_ps(qq00,rinv00);
214 felec = _mm_mul_ps(velec,rinvsq00);
216 /* LENNARD-JONES DISPERSION/REPULSION */
218 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
219 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
220 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
221 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
222 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
224 /* Update potential sum for this i atom from the interaction with this j atom. */
225 velecsum = _mm_add_ps(velecsum,velec);
226 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
228 fscal = _mm_add_ps(felec,fvdw);
230 /* Calculate temporary vectorial force */
231 tx = _mm_mul_ps(fscal,dx00);
232 ty = _mm_mul_ps(fscal,dy00);
233 tz = _mm_mul_ps(fscal,dz00);
235 /* Update vectorial force */
236 fix0 = _mm_add_ps(fix0,tx);
237 fiy0 = _mm_add_ps(fiy0,ty);
238 fiz0 = _mm_add_ps(fiz0,tz);
240 fjptrA = f+j_coord_offsetA;
241 fjptrB = f+j_coord_offsetB;
242 fjptrC = f+j_coord_offsetC;
243 fjptrD = f+j_coord_offsetD;
244 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
246 /* Inner loop uses 40 flops */
252 /* Get j neighbor index, and coordinate index */
253 jnrlistA = jjnr[jidx];
254 jnrlistB = jjnr[jidx+1];
255 jnrlistC = jjnr[jidx+2];
256 jnrlistD = jjnr[jidx+3];
257 /* Sign of each element will be negative for non-real atoms.
258 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
259 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
261 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
262 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
263 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
264 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
265 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
266 j_coord_offsetA = DIM*jnrA;
267 j_coord_offsetB = DIM*jnrB;
268 j_coord_offsetC = DIM*jnrC;
269 j_coord_offsetD = DIM*jnrD;
271 /* load j atom coordinates */
272 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
273 x+j_coord_offsetC,x+j_coord_offsetD,
276 /* Calculate displacement vector */
277 dx00 = _mm_sub_ps(ix0,jx0);
278 dy00 = _mm_sub_ps(iy0,jy0);
279 dz00 = _mm_sub_ps(iz0,jz0);
281 /* Calculate squared distance and things based on it */
282 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
284 rinv00 = gmx_mm_invsqrt_ps(rsq00);
286 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
288 /* Load parameters for j particles */
289 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
290 charge+jnrC+0,charge+jnrD+0);
291 vdwjidx0A = 2*vdwtype[jnrA+0];
292 vdwjidx0B = 2*vdwtype[jnrB+0];
293 vdwjidx0C = 2*vdwtype[jnrC+0];
294 vdwjidx0D = 2*vdwtype[jnrD+0];
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 /* Compute parameters for interactions between i and j atoms */
301 qq00 = _mm_mul_ps(iq0,jq0);
302 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
303 vdwparam+vdwioffset0+vdwjidx0B,
304 vdwparam+vdwioffset0+vdwjidx0C,
305 vdwparam+vdwioffset0+vdwjidx0D,
308 /* COULOMB ELECTROSTATICS */
309 velec = _mm_mul_ps(qq00,rinv00);
310 felec = _mm_mul_ps(velec,rinvsq00);
312 /* LENNARD-JONES DISPERSION/REPULSION */
314 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
315 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
316 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
317 vvdw = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
318 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
320 /* Update potential sum for this i atom from the interaction with this j atom. */
321 velec = _mm_andnot_ps(dummy_mask,velec);
322 velecsum = _mm_add_ps(velecsum,velec);
323 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
324 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
326 fscal = _mm_add_ps(felec,fvdw);
328 fscal = _mm_andnot_ps(dummy_mask,fscal);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_ps(fscal,dx00);
332 ty = _mm_mul_ps(fscal,dy00);
333 tz = _mm_mul_ps(fscal,dz00);
335 /* Update vectorial force */
336 fix0 = _mm_add_ps(fix0,tx);
337 fiy0 = _mm_add_ps(fiy0,ty);
338 fiz0 = _mm_add_ps(fiz0,tz);
340 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
341 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
342 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
343 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
344 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
346 /* Inner loop uses 40 flops */
349 /* End of innermost loop */
351 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
352 f+i_coord_offset,fshift+i_shift_offset);
355 /* Update potential energies */
356 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
357 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
359 /* Increment number of inner iterations */
360 inneriter += j_index_end - j_index_start;
362 /* Outer loop uses 9 flops */
365 /* Increment number of outer iterations */
368 /* Update outer/inner flops */
370 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*40);
373 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_single
374 * Electrostatics interaction: Coulomb
375 * VdW interaction: LennardJones
376 * Geometry: Particle-Particle
377 * Calculate force/pot: Force
380 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_sse4_1_single
381 (t_nblist * gmx_restrict nlist,
382 rvec * gmx_restrict xx,
383 rvec * gmx_restrict ff,
384 t_forcerec * gmx_restrict fr,
385 t_mdatoms * gmx_restrict mdatoms,
386 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
387 t_nrnb * gmx_restrict nrnb)
389 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
390 * just 0 for non-waters.
391 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
392 * jnr indices corresponding to data put in the four positions in the SIMD register.
394 int i_shift_offset,i_coord_offset,outeriter,inneriter;
395 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
396 int jnrA,jnrB,jnrC,jnrD;
397 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
398 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
399 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
401 real *shiftvec,*fshift,*x,*f;
402 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
404 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
406 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
407 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
408 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
409 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
410 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
413 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
416 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
417 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
418 __m128 dummy_mask,cutoff_mask;
419 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
420 __m128 one = _mm_set1_ps(1.0);
421 __m128 two = _mm_set1_ps(2.0);
427 jindex = nlist->jindex;
429 shiftidx = nlist->shift;
431 shiftvec = fr->shift_vec[0];
432 fshift = fr->fshift[0];
433 facel = _mm_set1_ps(fr->epsfac);
434 charge = mdatoms->chargeA;
435 nvdwtype = fr->ntype;
437 vdwtype = mdatoms->typeA;
439 /* Avoid stupid compiler warnings */
440 jnrA = jnrB = jnrC = jnrD = 0;
449 for(iidx=0;iidx<4*DIM;iidx++)
454 /* Start outer loop over neighborlists */
455 for(iidx=0; iidx<nri; iidx++)
457 /* Load shift vector for this list */
458 i_shift_offset = DIM*shiftidx[iidx];
460 /* Load limits for loop over neighbors */
461 j_index_start = jindex[iidx];
462 j_index_end = jindex[iidx+1];
464 /* Get outer coordinate index */
466 i_coord_offset = DIM*inr;
468 /* Load i particle coords and add shift vector */
469 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
471 fix0 = _mm_setzero_ps();
472 fiy0 = _mm_setzero_ps();
473 fiz0 = _mm_setzero_ps();
475 /* Load parameters for i particles */
476 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
477 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
479 /* Start inner kernel loop */
480 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
483 /* Get j neighbor index, and coordinate index */
488 j_coord_offsetA = DIM*jnrA;
489 j_coord_offsetB = DIM*jnrB;
490 j_coord_offsetC = DIM*jnrC;
491 j_coord_offsetD = DIM*jnrD;
493 /* load j atom coordinates */
494 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
495 x+j_coord_offsetC,x+j_coord_offsetD,
498 /* Calculate displacement vector */
499 dx00 = _mm_sub_ps(ix0,jx0);
500 dy00 = _mm_sub_ps(iy0,jy0);
501 dz00 = _mm_sub_ps(iz0,jz0);
503 /* Calculate squared distance and things based on it */
504 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
506 rinv00 = gmx_mm_invsqrt_ps(rsq00);
508 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
510 /* Load parameters for j particles */
511 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
512 charge+jnrC+0,charge+jnrD+0);
513 vdwjidx0A = 2*vdwtype[jnrA+0];
514 vdwjidx0B = 2*vdwtype[jnrB+0];
515 vdwjidx0C = 2*vdwtype[jnrC+0];
516 vdwjidx0D = 2*vdwtype[jnrD+0];
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 /* Compute parameters for interactions between i and j atoms */
523 qq00 = _mm_mul_ps(iq0,jq0);
524 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
525 vdwparam+vdwioffset0+vdwjidx0B,
526 vdwparam+vdwioffset0+vdwjidx0C,
527 vdwparam+vdwioffset0+vdwjidx0D,
530 /* COULOMB ELECTROSTATICS */
531 velec = _mm_mul_ps(qq00,rinv00);
532 felec = _mm_mul_ps(velec,rinvsq00);
534 /* LENNARD-JONES DISPERSION/REPULSION */
536 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
537 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
539 fscal = _mm_add_ps(felec,fvdw);
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_ps(fscal,dx00);
543 ty = _mm_mul_ps(fscal,dy00);
544 tz = _mm_mul_ps(fscal,dz00);
546 /* Update vectorial force */
547 fix0 = _mm_add_ps(fix0,tx);
548 fiy0 = _mm_add_ps(fiy0,ty);
549 fiz0 = _mm_add_ps(fiz0,tz);
551 fjptrA = f+j_coord_offsetA;
552 fjptrB = f+j_coord_offsetB;
553 fjptrC = f+j_coord_offsetC;
554 fjptrD = f+j_coord_offsetD;
555 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
557 /* Inner loop uses 34 flops */
563 /* Get j neighbor index, and coordinate index */
564 jnrlistA = jjnr[jidx];
565 jnrlistB = jjnr[jidx+1];
566 jnrlistC = jjnr[jidx+2];
567 jnrlistD = jjnr[jidx+3];
568 /* Sign of each element will be negative for non-real atoms.
569 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
570 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
572 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
573 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
574 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
575 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
576 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
577 j_coord_offsetA = DIM*jnrA;
578 j_coord_offsetB = DIM*jnrB;
579 j_coord_offsetC = DIM*jnrC;
580 j_coord_offsetD = DIM*jnrD;
582 /* load j atom coordinates */
583 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
584 x+j_coord_offsetC,x+j_coord_offsetD,
587 /* Calculate displacement vector */
588 dx00 = _mm_sub_ps(ix0,jx0);
589 dy00 = _mm_sub_ps(iy0,jy0);
590 dz00 = _mm_sub_ps(iz0,jz0);
592 /* Calculate squared distance and things based on it */
593 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
595 rinv00 = gmx_mm_invsqrt_ps(rsq00);
597 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
599 /* Load parameters for j particles */
600 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
601 charge+jnrC+0,charge+jnrD+0);
602 vdwjidx0A = 2*vdwtype[jnrA+0];
603 vdwjidx0B = 2*vdwtype[jnrB+0];
604 vdwjidx0C = 2*vdwtype[jnrC+0];
605 vdwjidx0D = 2*vdwtype[jnrD+0];
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 /* Compute parameters for interactions between i and j atoms */
612 qq00 = _mm_mul_ps(iq0,jq0);
613 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
614 vdwparam+vdwioffset0+vdwjidx0B,
615 vdwparam+vdwioffset0+vdwjidx0C,
616 vdwparam+vdwioffset0+vdwjidx0D,
619 /* COULOMB ELECTROSTATICS */
620 velec = _mm_mul_ps(qq00,rinv00);
621 felec = _mm_mul_ps(velec,rinvsq00);
623 /* LENNARD-JONES DISPERSION/REPULSION */
625 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
626 fvdw = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
628 fscal = _mm_add_ps(felec,fvdw);
630 fscal = _mm_andnot_ps(dummy_mask,fscal);
632 /* Calculate temporary vectorial force */
633 tx = _mm_mul_ps(fscal,dx00);
634 ty = _mm_mul_ps(fscal,dy00);
635 tz = _mm_mul_ps(fscal,dz00);
637 /* Update vectorial force */
638 fix0 = _mm_add_ps(fix0,tx);
639 fiy0 = _mm_add_ps(fiy0,ty);
640 fiz0 = _mm_add_ps(fiz0,tz);
642 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
643 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
644 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
645 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
646 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
648 /* Inner loop uses 34 flops */
651 /* End of innermost loop */
653 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
654 f+i_coord_offset,fshift+i_shift_offset);
656 /* Increment number of inner iterations */
657 inneriter += j_index_end - j_index_start;
659 /* Outer loop uses 7 flops */
662 /* Increment number of outer iterations */
665 /* Update outer/inner flops */
667 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*34);