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36 * Note: this file was generated by the GROMACS avx_128_fma_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gmx_math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_avx_128_fma_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_avx_128_fma_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
87 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
88 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
93 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
96 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
97 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
98 __m128 dummy_mask,cutoff_mask;
99 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
100 __m128 one = _mm_set1_ps(1.0);
101 __m128 two = _mm_set1_ps(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_ps(fr->epsfac);
114 charge = mdatoms->chargeA;
115 krf = _mm_set1_ps(fr->ic->k_rf);
116 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
117 crf = _mm_set1_ps(fr->ic->c_rf);
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 /* Avoid stupid compiler warnings */
123 jnrA = jnrB = jnrC = jnrD = 0;
132 for(iidx=0;iidx<4*DIM;iidx++)
137 /* Start outer loop over neighborlists */
138 for(iidx=0; iidx<nri; iidx++)
140 /* Load shift vector for this list */
141 i_shift_offset = DIM*shiftidx[iidx];
143 /* Load limits for loop over neighbors */
144 j_index_start = jindex[iidx];
145 j_index_end = jindex[iidx+1];
147 /* Get outer coordinate index */
149 i_coord_offset = DIM*inr;
151 /* Load i particle coords and add shift vector */
152 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
154 fix0 = _mm_setzero_ps();
155 fiy0 = _mm_setzero_ps();
156 fiz0 = _mm_setzero_ps();
158 /* Load parameters for i particles */
159 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
160 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
162 /* Reset potential sums */
163 velecsum = _mm_setzero_ps();
164 vvdwsum = _mm_setzero_ps();
166 /* Start inner kernel loop */
167 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
170 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
177 j_coord_offsetC = DIM*jnrC;
178 j_coord_offsetD = DIM*jnrD;
180 /* load j atom coordinates */
181 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
182 x+j_coord_offsetC,x+j_coord_offsetD,
185 /* Calculate displacement vector */
186 dx00 = _mm_sub_ps(ix0,jx0);
187 dy00 = _mm_sub_ps(iy0,jy0);
188 dz00 = _mm_sub_ps(iz0,jz0);
190 /* Calculate squared distance and things based on it */
191 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
193 rinv00 = gmx_mm_invsqrt_ps(rsq00);
195 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
197 /* Load parameters for j particles */
198 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
199 charge+jnrC+0,charge+jnrD+0);
200 vdwjidx0A = 2*vdwtype[jnrA+0];
201 vdwjidx0B = 2*vdwtype[jnrB+0];
202 vdwjidx0C = 2*vdwtype[jnrC+0];
203 vdwjidx0D = 2*vdwtype[jnrD+0];
205 /**************************
206 * CALCULATE INTERACTIONS *
207 **************************/
209 /* Compute parameters for interactions between i and j atoms */
210 qq00 = _mm_mul_ps(iq0,jq0);
211 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
212 vdwparam+vdwioffset0+vdwjidx0B,
213 vdwparam+vdwioffset0+vdwjidx0C,
214 vdwparam+vdwioffset0+vdwjidx0D,
217 /* REACTION-FIELD ELECTROSTATICS */
218 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
219 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
221 /* LENNARD-JONES DISPERSION/REPULSION */
223 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
224 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
225 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
226 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
227 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
229 /* Update potential sum for this i atom from the interaction with this j atom. */
230 velecsum = _mm_add_ps(velecsum,velec);
231 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
233 fscal = _mm_add_ps(felec,fvdw);
235 /* Update vectorial force */
236 fix0 = _mm_macc_ps(dx00,fscal,fix0);
237 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
238 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
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,
245 _mm_mul_ps(dx00,fscal),
246 _mm_mul_ps(dy00,fscal),
247 _mm_mul_ps(dz00,fscal));
249 /* Inner loop uses 47 flops */
255 /* Get j neighbor index, and coordinate index */
256 jnrlistA = jjnr[jidx];
257 jnrlistB = jjnr[jidx+1];
258 jnrlistC = jjnr[jidx+2];
259 jnrlistD = jjnr[jidx+3];
260 /* Sign of each element will be negative for non-real atoms.
261 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
262 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
264 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
265 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
266 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
267 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
268 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
269 j_coord_offsetA = DIM*jnrA;
270 j_coord_offsetB = DIM*jnrB;
271 j_coord_offsetC = DIM*jnrC;
272 j_coord_offsetD = DIM*jnrD;
274 /* load j atom coordinates */
275 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
276 x+j_coord_offsetC,x+j_coord_offsetD,
279 /* Calculate displacement vector */
280 dx00 = _mm_sub_ps(ix0,jx0);
281 dy00 = _mm_sub_ps(iy0,jy0);
282 dz00 = _mm_sub_ps(iz0,jz0);
284 /* Calculate squared distance and things based on it */
285 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
287 rinv00 = gmx_mm_invsqrt_ps(rsq00);
289 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
291 /* Load parameters for j particles */
292 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
293 charge+jnrC+0,charge+jnrD+0);
294 vdwjidx0A = 2*vdwtype[jnrA+0];
295 vdwjidx0B = 2*vdwtype[jnrB+0];
296 vdwjidx0C = 2*vdwtype[jnrC+0];
297 vdwjidx0D = 2*vdwtype[jnrD+0];
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 /* Compute parameters for interactions between i and j atoms */
304 qq00 = _mm_mul_ps(iq0,jq0);
305 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
306 vdwparam+vdwioffset0+vdwjidx0B,
307 vdwparam+vdwioffset0+vdwjidx0C,
308 vdwparam+vdwioffset0+vdwjidx0D,
311 /* REACTION-FIELD ELECTROSTATICS */
312 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
313 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
315 /* LENNARD-JONES DISPERSION/REPULSION */
317 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
318 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
319 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
320 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
321 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
323 /* Update potential sum for this i atom from the interaction with this j atom. */
324 velec = _mm_andnot_ps(dummy_mask,velec);
325 velecsum = _mm_add_ps(velecsum,velec);
326 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
327 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
329 fscal = _mm_add_ps(felec,fvdw);
331 fscal = _mm_andnot_ps(dummy_mask,fscal);
333 /* Update vectorial force */
334 fix0 = _mm_macc_ps(dx00,fscal,fix0);
335 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
336 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
338 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
339 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
340 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
341 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
342 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
343 _mm_mul_ps(dx00,fscal),
344 _mm_mul_ps(dy00,fscal),
345 _mm_mul_ps(dz00,fscal));
347 /* Inner loop uses 47 flops */
350 /* End of innermost loop */
352 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
353 f+i_coord_offset,fshift+i_shift_offset);
356 /* Update potential energies */
357 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
358 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
360 /* Increment number of inner iterations */
361 inneriter += j_index_end - j_index_start;
363 /* Outer loop uses 9 flops */
366 /* Increment number of outer iterations */
369 /* Update outer/inner flops */
371 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*47);
374 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_128_fma_single
375 * Electrostatics interaction: ReactionField
376 * VdW interaction: LennardJones
377 * Geometry: Particle-Particle
378 * Calculate force/pot: Force
381 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_128_fma_single
382 (t_nblist * gmx_restrict nlist,
383 rvec * gmx_restrict xx,
384 rvec * gmx_restrict ff,
385 t_forcerec * gmx_restrict fr,
386 t_mdatoms * gmx_restrict mdatoms,
387 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
388 t_nrnb * gmx_restrict nrnb)
390 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
391 * just 0 for non-waters.
392 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
393 * jnr indices corresponding to data put in the four positions in the SIMD register.
395 int i_shift_offset,i_coord_offset,outeriter,inneriter;
396 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
397 int jnrA,jnrB,jnrC,jnrD;
398 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
399 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
400 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
402 real *shiftvec,*fshift,*x,*f;
403 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
405 __m128 fscal,rcutoff,rcutoff2,jidxall;
407 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
408 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
409 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
410 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
411 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
414 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
417 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
418 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
419 __m128 dummy_mask,cutoff_mask;
420 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
421 __m128 one = _mm_set1_ps(1.0);
422 __m128 two = _mm_set1_ps(2.0);
428 jindex = nlist->jindex;
430 shiftidx = nlist->shift;
432 shiftvec = fr->shift_vec[0];
433 fshift = fr->fshift[0];
434 facel = _mm_set1_ps(fr->epsfac);
435 charge = mdatoms->chargeA;
436 krf = _mm_set1_ps(fr->ic->k_rf);
437 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
438 crf = _mm_set1_ps(fr->ic->c_rf);
439 nvdwtype = fr->ntype;
441 vdwtype = mdatoms->typeA;
443 /* Avoid stupid compiler warnings */
444 jnrA = jnrB = jnrC = jnrD = 0;
453 for(iidx=0;iidx<4*DIM;iidx++)
458 /* Start outer loop over neighborlists */
459 for(iidx=0; iidx<nri; iidx++)
461 /* Load shift vector for this list */
462 i_shift_offset = DIM*shiftidx[iidx];
464 /* Load limits for loop over neighbors */
465 j_index_start = jindex[iidx];
466 j_index_end = jindex[iidx+1];
468 /* Get outer coordinate index */
470 i_coord_offset = DIM*inr;
472 /* Load i particle coords and add shift vector */
473 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
475 fix0 = _mm_setzero_ps();
476 fiy0 = _mm_setzero_ps();
477 fiz0 = _mm_setzero_ps();
479 /* Load parameters for i particles */
480 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
481 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
483 /* Start inner kernel loop */
484 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
487 /* Get j neighbor index, and coordinate index */
492 j_coord_offsetA = DIM*jnrA;
493 j_coord_offsetB = DIM*jnrB;
494 j_coord_offsetC = DIM*jnrC;
495 j_coord_offsetD = DIM*jnrD;
497 /* load j atom coordinates */
498 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
499 x+j_coord_offsetC,x+j_coord_offsetD,
502 /* Calculate displacement vector */
503 dx00 = _mm_sub_ps(ix0,jx0);
504 dy00 = _mm_sub_ps(iy0,jy0);
505 dz00 = _mm_sub_ps(iz0,jz0);
507 /* Calculate squared distance and things based on it */
508 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
510 rinv00 = gmx_mm_invsqrt_ps(rsq00);
512 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
514 /* Load parameters for j particles */
515 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
516 charge+jnrC+0,charge+jnrD+0);
517 vdwjidx0A = 2*vdwtype[jnrA+0];
518 vdwjidx0B = 2*vdwtype[jnrB+0];
519 vdwjidx0C = 2*vdwtype[jnrC+0];
520 vdwjidx0D = 2*vdwtype[jnrD+0];
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 /* Compute parameters for interactions between i and j atoms */
527 qq00 = _mm_mul_ps(iq0,jq0);
528 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
529 vdwparam+vdwioffset0+vdwjidx0B,
530 vdwparam+vdwioffset0+vdwjidx0C,
531 vdwparam+vdwioffset0+vdwjidx0D,
534 /* REACTION-FIELD ELECTROSTATICS */
535 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
537 /* LENNARD-JONES DISPERSION/REPULSION */
539 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
540 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
542 fscal = _mm_add_ps(felec,fvdw);
544 /* Update vectorial force */
545 fix0 = _mm_macc_ps(dx00,fscal,fix0);
546 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
547 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
549 fjptrA = f+j_coord_offsetA;
550 fjptrB = f+j_coord_offsetB;
551 fjptrC = f+j_coord_offsetC;
552 fjptrD = f+j_coord_offsetD;
553 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
554 _mm_mul_ps(dx00,fscal),
555 _mm_mul_ps(dy00,fscal),
556 _mm_mul_ps(dz00,fscal));
558 /* Inner loop uses 37 flops */
564 /* Get j neighbor index, and coordinate index */
565 jnrlistA = jjnr[jidx];
566 jnrlistB = jjnr[jidx+1];
567 jnrlistC = jjnr[jidx+2];
568 jnrlistD = jjnr[jidx+3];
569 /* Sign of each element will be negative for non-real atoms.
570 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
571 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
573 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
574 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
575 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
576 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
577 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
578 j_coord_offsetA = DIM*jnrA;
579 j_coord_offsetB = DIM*jnrB;
580 j_coord_offsetC = DIM*jnrC;
581 j_coord_offsetD = DIM*jnrD;
583 /* load j atom coordinates */
584 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
585 x+j_coord_offsetC,x+j_coord_offsetD,
588 /* Calculate displacement vector */
589 dx00 = _mm_sub_ps(ix0,jx0);
590 dy00 = _mm_sub_ps(iy0,jy0);
591 dz00 = _mm_sub_ps(iz0,jz0);
593 /* Calculate squared distance and things based on it */
594 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
596 rinv00 = gmx_mm_invsqrt_ps(rsq00);
598 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
600 /* Load parameters for j particles */
601 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
602 charge+jnrC+0,charge+jnrD+0);
603 vdwjidx0A = 2*vdwtype[jnrA+0];
604 vdwjidx0B = 2*vdwtype[jnrB+0];
605 vdwjidx0C = 2*vdwtype[jnrC+0];
606 vdwjidx0D = 2*vdwtype[jnrD+0];
608 /**************************
609 * CALCULATE INTERACTIONS *
610 **************************/
612 /* Compute parameters for interactions between i and j atoms */
613 qq00 = _mm_mul_ps(iq0,jq0);
614 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
615 vdwparam+vdwioffset0+vdwjidx0B,
616 vdwparam+vdwioffset0+vdwjidx0C,
617 vdwparam+vdwioffset0+vdwjidx0D,
620 /* REACTION-FIELD ELECTROSTATICS */
621 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
623 /* LENNARD-JONES DISPERSION/REPULSION */
625 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
626 fvdw = _mm_mul_ps(_mm_msub_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 /* Update vectorial force */
633 fix0 = _mm_macc_ps(dx00,fscal,fix0);
634 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
635 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
637 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
638 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
639 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
640 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
641 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
642 _mm_mul_ps(dx00,fscal),
643 _mm_mul_ps(dy00,fscal),
644 _mm_mul_ps(dz00,fscal));
646 /* Inner loop uses 37 flops */
649 /* End of innermost loop */
651 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
652 f+i_coord_offset,fshift+i_shift_offset);
654 /* Increment number of inner iterations */
655 inneriter += j_index_end - j_index_start;
657 /* Outer loop uses 7 flops */
660 /* Increment number of outer iterations */
663 /* Update outer/inner flops */
665 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);