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36 * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_single.h"
48 #include "kernelutil_x86_avx_128_fma_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_avx_128_fma_single
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_avx_128_fma_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 AVX_128, 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 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 /* Avoid stupid compiler warnings */
121 jnrA = jnrB = jnrC = jnrD = 0;
130 for(iidx=0;iidx<4*DIM;iidx++)
135 /* Start outer loop over neighborlists */
136 for(iidx=0; iidx<nri; iidx++)
138 /* Load shift vector for this list */
139 i_shift_offset = DIM*shiftidx[iidx];
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
145 /* Get outer coordinate index */
147 i_coord_offset = DIM*inr;
149 /* Load i particle coords and add shift vector */
150 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
152 fix0 = _mm_setzero_ps();
153 fiy0 = _mm_setzero_ps();
154 fiz0 = _mm_setzero_ps();
156 /* Load parameters for i particles */
157 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
158 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
160 /* Reset potential sums */
161 velecsum = _mm_setzero_ps();
162 vvdwsum = _mm_setzero_ps();
164 /* Start inner kernel loop */
165 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
168 /* Get j neighbor index, and coordinate index */
173 j_coord_offsetA = DIM*jnrA;
174 j_coord_offsetB = DIM*jnrB;
175 j_coord_offsetC = DIM*jnrC;
176 j_coord_offsetD = DIM*jnrD;
178 /* load j atom coordinates */
179 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
180 x+j_coord_offsetC,x+j_coord_offsetD,
183 /* Calculate displacement vector */
184 dx00 = _mm_sub_ps(ix0,jx0);
185 dy00 = _mm_sub_ps(iy0,jy0);
186 dz00 = _mm_sub_ps(iz0,jz0);
188 /* Calculate squared distance and things based on it */
189 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
191 rinv00 = gmx_mm_invsqrt_ps(rsq00);
193 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
195 /* Load parameters for j particles */
196 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
197 charge+jnrC+0,charge+jnrD+0);
198 vdwjidx0A = 2*vdwtype[jnrA+0];
199 vdwjidx0B = 2*vdwtype[jnrB+0];
200 vdwjidx0C = 2*vdwtype[jnrC+0];
201 vdwjidx0D = 2*vdwtype[jnrD+0];
203 /**************************
204 * CALCULATE INTERACTIONS *
205 **************************/
207 /* Compute parameters for interactions between i and j atoms */
208 qq00 = _mm_mul_ps(iq0,jq0);
209 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
210 vdwparam+vdwioffset0+vdwjidx0B,
211 vdwparam+vdwioffset0+vdwjidx0C,
212 vdwparam+vdwioffset0+vdwjidx0D,
215 /* REACTION-FIELD ELECTROSTATICS */
216 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
217 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
219 /* LENNARD-JONES DISPERSION/REPULSION */
221 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
222 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
223 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
224 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
225 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
227 /* Update potential sum for this i atom from the interaction with this j atom. */
228 velecsum = _mm_add_ps(velecsum,velec);
229 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
231 fscal = _mm_add_ps(felec,fvdw);
233 /* Update vectorial force */
234 fix0 = _mm_macc_ps(dx00,fscal,fix0);
235 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
236 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
238 fjptrA = f+j_coord_offsetA;
239 fjptrB = f+j_coord_offsetB;
240 fjptrC = f+j_coord_offsetC;
241 fjptrD = f+j_coord_offsetD;
242 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
243 _mm_mul_ps(dx00,fscal),
244 _mm_mul_ps(dy00,fscal),
245 _mm_mul_ps(dz00,fscal));
247 /* Inner loop uses 47 flops */
253 /* Get j neighbor index, and coordinate index */
254 jnrlistA = jjnr[jidx];
255 jnrlistB = jjnr[jidx+1];
256 jnrlistC = jjnr[jidx+2];
257 jnrlistD = jjnr[jidx+3];
258 /* Sign of each element will be negative for non-real atoms.
259 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
260 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
262 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
263 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
264 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
265 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
266 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
267 j_coord_offsetA = DIM*jnrA;
268 j_coord_offsetB = DIM*jnrB;
269 j_coord_offsetC = DIM*jnrC;
270 j_coord_offsetD = DIM*jnrD;
272 /* load j atom coordinates */
273 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
274 x+j_coord_offsetC,x+j_coord_offsetD,
277 /* Calculate displacement vector */
278 dx00 = _mm_sub_ps(ix0,jx0);
279 dy00 = _mm_sub_ps(iy0,jy0);
280 dz00 = _mm_sub_ps(iz0,jz0);
282 /* Calculate squared distance and things based on it */
283 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
285 rinv00 = gmx_mm_invsqrt_ps(rsq00);
287 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
289 /* Load parameters for j particles */
290 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
291 charge+jnrC+0,charge+jnrD+0);
292 vdwjidx0A = 2*vdwtype[jnrA+0];
293 vdwjidx0B = 2*vdwtype[jnrB+0];
294 vdwjidx0C = 2*vdwtype[jnrC+0];
295 vdwjidx0D = 2*vdwtype[jnrD+0];
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
301 /* Compute parameters for interactions between i and j atoms */
302 qq00 = _mm_mul_ps(iq0,jq0);
303 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
304 vdwparam+vdwioffset0+vdwjidx0B,
305 vdwparam+vdwioffset0+vdwjidx0C,
306 vdwparam+vdwioffset0+vdwjidx0D,
309 /* REACTION-FIELD ELECTROSTATICS */
310 velec = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
311 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
313 /* LENNARD-JONES DISPERSION/REPULSION */
315 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
316 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
317 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
318 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
319 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velec = _mm_andnot_ps(dummy_mask,velec);
323 velecsum = _mm_add_ps(velecsum,velec);
324 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
325 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
327 fscal = _mm_add_ps(felec,fvdw);
329 fscal = _mm_andnot_ps(dummy_mask,fscal);
331 /* Update vectorial force */
332 fix0 = _mm_macc_ps(dx00,fscal,fix0);
333 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
334 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
336 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
337 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
338 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
339 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
340 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
341 _mm_mul_ps(dx00,fscal),
342 _mm_mul_ps(dy00,fscal),
343 _mm_mul_ps(dz00,fscal));
345 /* Inner loop uses 47 flops */
348 /* End of innermost loop */
350 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
351 f+i_coord_offset,fshift+i_shift_offset);
354 /* Update potential energies */
355 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
356 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
358 /* Increment number of inner iterations */
359 inneriter += j_index_end - j_index_start;
361 /* Outer loop uses 9 flops */
364 /* Increment number of outer iterations */
367 /* Update outer/inner flops */
369 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*47);
372 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_128_fma_single
373 * Electrostatics interaction: ReactionField
374 * VdW interaction: LennardJones
375 * Geometry: Particle-Particle
376 * Calculate force/pot: Force
379 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_avx_128_fma_single
380 (t_nblist * gmx_restrict nlist,
381 rvec * gmx_restrict xx,
382 rvec * gmx_restrict ff,
383 t_forcerec * gmx_restrict fr,
384 t_mdatoms * gmx_restrict mdatoms,
385 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
386 t_nrnb * gmx_restrict nrnb)
388 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
389 * just 0 for non-waters.
390 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
391 * jnr indices corresponding to data put in the four positions in the SIMD register.
393 int i_shift_offset,i_coord_offset,outeriter,inneriter;
394 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
395 int jnrA,jnrB,jnrC,jnrD;
396 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
397 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
398 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
400 real *shiftvec,*fshift,*x,*f;
401 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
403 __m128 fscal,rcutoff,rcutoff2,jidxall;
405 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
406 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
407 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
408 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
409 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
412 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
415 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
416 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
417 __m128 dummy_mask,cutoff_mask;
418 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
419 __m128 one = _mm_set1_ps(1.0);
420 __m128 two = _mm_set1_ps(2.0);
426 jindex = nlist->jindex;
428 shiftidx = nlist->shift;
430 shiftvec = fr->shift_vec[0];
431 fshift = fr->fshift[0];
432 facel = _mm_set1_ps(fr->epsfac);
433 charge = mdatoms->chargeA;
434 krf = _mm_set1_ps(fr->ic->k_rf);
435 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
436 crf = _mm_set1_ps(fr->ic->c_rf);
437 nvdwtype = fr->ntype;
439 vdwtype = mdatoms->typeA;
441 /* Avoid stupid compiler warnings */
442 jnrA = jnrB = jnrC = jnrD = 0;
451 for(iidx=0;iidx<4*DIM;iidx++)
456 /* Start outer loop over neighborlists */
457 for(iidx=0; iidx<nri; iidx++)
459 /* Load shift vector for this list */
460 i_shift_offset = DIM*shiftidx[iidx];
462 /* Load limits for loop over neighbors */
463 j_index_start = jindex[iidx];
464 j_index_end = jindex[iidx+1];
466 /* Get outer coordinate index */
468 i_coord_offset = DIM*inr;
470 /* Load i particle coords and add shift vector */
471 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
473 fix0 = _mm_setzero_ps();
474 fiy0 = _mm_setzero_ps();
475 fiz0 = _mm_setzero_ps();
477 /* Load parameters for i particles */
478 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
479 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
481 /* Start inner kernel loop */
482 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
485 /* Get j neighbor index, and coordinate index */
490 j_coord_offsetA = DIM*jnrA;
491 j_coord_offsetB = DIM*jnrB;
492 j_coord_offsetC = DIM*jnrC;
493 j_coord_offsetD = DIM*jnrD;
495 /* load j atom coordinates */
496 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
497 x+j_coord_offsetC,x+j_coord_offsetD,
500 /* Calculate displacement vector */
501 dx00 = _mm_sub_ps(ix0,jx0);
502 dy00 = _mm_sub_ps(iy0,jy0);
503 dz00 = _mm_sub_ps(iz0,jz0);
505 /* Calculate squared distance and things based on it */
506 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
508 rinv00 = gmx_mm_invsqrt_ps(rsq00);
510 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
512 /* Load parameters for j particles */
513 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
514 charge+jnrC+0,charge+jnrD+0);
515 vdwjidx0A = 2*vdwtype[jnrA+0];
516 vdwjidx0B = 2*vdwtype[jnrB+0];
517 vdwjidx0C = 2*vdwtype[jnrC+0];
518 vdwjidx0D = 2*vdwtype[jnrD+0];
520 /**************************
521 * CALCULATE INTERACTIONS *
522 **************************/
524 /* Compute parameters for interactions between i and j atoms */
525 qq00 = _mm_mul_ps(iq0,jq0);
526 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
527 vdwparam+vdwioffset0+vdwjidx0B,
528 vdwparam+vdwioffset0+vdwjidx0C,
529 vdwparam+vdwioffset0+vdwjidx0D,
532 /* REACTION-FIELD ELECTROSTATICS */
533 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
535 /* LENNARD-JONES DISPERSION/REPULSION */
537 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
538 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
540 fscal = _mm_add_ps(felec,fvdw);
542 /* Update vectorial force */
543 fix0 = _mm_macc_ps(dx00,fscal,fix0);
544 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
545 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
547 fjptrA = f+j_coord_offsetA;
548 fjptrB = f+j_coord_offsetB;
549 fjptrC = f+j_coord_offsetC;
550 fjptrD = f+j_coord_offsetD;
551 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
552 _mm_mul_ps(dx00,fscal),
553 _mm_mul_ps(dy00,fscal),
554 _mm_mul_ps(dz00,fscal));
556 /* Inner loop uses 37 flops */
562 /* Get j neighbor index, and coordinate index */
563 jnrlistA = jjnr[jidx];
564 jnrlistB = jjnr[jidx+1];
565 jnrlistC = jjnr[jidx+2];
566 jnrlistD = jjnr[jidx+3];
567 /* Sign of each element will be negative for non-real atoms.
568 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
569 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
571 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
572 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
573 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
574 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
575 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
576 j_coord_offsetA = DIM*jnrA;
577 j_coord_offsetB = DIM*jnrB;
578 j_coord_offsetC = DIM*jnrC;
579 j_coord_offsetD = DIM*jnrD;
581 /* load j atom coordinates */
582 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
583 x+j_coord_offsetC,x+j_coord_offsetD,
586 /* Calculate displacement vector */
587 dx00 = _mm_sub_ps(ix0,jx0);
588 dy00 = _mm_sub_ps(iy0,jy0);
589 dz00 = _mm_sub_ps(iz0,jz0);
591 /* Calculate squared distance and things based on it */
592 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
594 rinv00 = gmx_mm_invsqrt_ps(rsq00);
596 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
598 /* Load parameters for j particles */
599 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
600 charge+jnrC+0,charge+jnrD+0);
601 vdwjidx0A = 2*vdwtype[jnrA+0];
602 vdwjidx0B = 2*vdwtype[jnrB+0];
603 vdwjidx0C = 2*vdwtype[jnrC+0];
604 vdwjidx0D = 2*vdwtype[jnrD+0];
606 /**************************
607 * CALCULATE INTERACTIONS *
608 **************************/
610 /* Compute parameters for interactions between i and j atoms */
611 qq00 = _mm_mul_ps(iq0,jq0);
612 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
613 vdwparam+vdwioffset0+vdwjidx0B,
614 vdwparam+vdwioffset0+vdwjidx0C,
615 vdwparam+vdwioffset0+vdwjidx0D,
618 /* REACTION-FIELD ELECTROSTATICS */
619 felec = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
621 /* LENNARD-JONES DISPERSION/REPULSION */
623 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
624 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
626 fscal = _mm_add_ps(felec,fvdw);
628 fscal = _mm_andnot_ps(dummy_mask,fscal);
630 /* Update vectorial force */
631 fix0 = _mm_macc_ps(dx00,fscal,fix0);
632 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
633 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
635 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
636 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
637 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
638 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
639 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
640 _mm_mul_ps(dx00,fscal),
641 _mm_mul_ps(dy00,fscal),
642 _mm_mul_ps(dz00,fscal));
644 /* Inner loop uses 37 flops */
647 /* End of innermost loop */
649 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
650 f+i_coord_offset,fshift+i_shift_offset);
652 /* Increment number of inner iterations */
653 inneriter += j_index_end - j_index_start;
655 /* Outer loop uses 7 flops */
658 /* Increment number of outer iterations */
661 /* Update outer/inner flops */
663 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);