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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_single.h"
50 #include "kernelutil_x86_avx_128_fma_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_VF_avx_128_fma_single
54 * Electrostatics interaction: Coulomb
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCoul_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 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 /* Avoid stupid compiler warnings */
120 jnrA = jnrB = jnrC = jnrD = 0;
129 for(iidx=0;iidx<4*DIM;iidx++)
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
151 fix0 = _mm_setzero_ps();
152 fiy0 = _mm_setzero_ps();
153 fiz0 = _mm_setzero_ps();
155 /* Load parameters for i particles */
156 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
157 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
159 /* Reset potential sums */
160 velecsum = _mm_setzero_ps();
161 vvdwsum = _mm_setzero_ps();
163 /* Start inner kernel loop */
164 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
167 /* Get j neighbor index, and coordinate index */
172 j_coord_offsetA = DIM*jnrA;
173 j_coord_offsetB = DIM*jnrB;
174 j_coord_offsetC = DIM*jnrC;
175 j_coord_offsetD = DIM*jnrD;
177 /* load j atom coordinates */
178 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
179 x+j_coord_offsetC,x+j_coord_offsetD,
182 /* Calculate displacement vector */
183 dx00 = _mm_sub_ps(ix0,jx0);
184 dy00 = _mm_sub_ps(iy0,jy0);
185 dz00 = _mm_sub_ps(iz0,jz0);
187 /* Calculate squared distance and things based on it */
188 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
190 rinv00 = gmx_mm_invsqrt_ps(rsq00);
192 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
194 /* Load parameters for j particles */
195 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
196 charge+jnrC+0,charge+jnrD+0);
197 vdwjidx0A = 2*vdwtype[jnrA+0];
198 vdwjidx0B = 2*vdwtype[jnrB+0];
199 vdwjidx0C = 2*vdwtype[jnrC+0];
200 vdwjidx0D = 2*vdwtype[jnrD+0];
202 /**************************
203 * CALCULATE INTERACTIONS *
204 **************************/
206 /* Compute parameters for interactions between i and j atoms */
207 qq00 = _mm_mul_ps(iq0,jq0);
208 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
209 vdwparam+vdwioffset0+vdwjidx0B,
210 vdwparam+vdwioffset0+vdwjidx0C,
211 vdwparam+vdwioffset0+vdwjidx0D,
214 /* COULOMB ELECTROSTATICS */
215 velec = _mm_mul_ps(qq00,rinv00);
216 felec = _mm_mul_ps(velec,rinvsq00);
218 /* LENNARD-JONES DISPERSION/REPULSION */
220 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
221 vvdw6 = _mm_mul_ps(c6_00,rinvsix);
222 vvdw12 = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
223 vvdw = _mm_msub_ps(vvdw12,one_twelfth,_mm_mul_ps(vvdw6,one_sixth));
224 fvdw = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
226 /* Update potential sum for this i atom from the interaction with this j atom. */
227 velecsum = _mm_add_ps(velecsum,velec);
228 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
230 fscal = _mm_add_ps(felec,fvdw);
232 /* Update vectorial force */
233 fix0 = _mm_macc_ps(dx00,fscal,fix0);
234 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
235 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
237 fjptrA = f+j_coord_offsetA;
238 fjptrB = f+j_coord_offsetB;
239 fjptrC = f+j_coord_offsetC;
240 fjptrD = f+j_coord_offsetD;
241 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
242 _mm_mul_ps(dx00,fscal),
243 _mm_mul_ps(dy00,fscal),
244 _mm_mul_ps(dz00,fscal));
246 /* Inner loop uses 43 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_msub_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 /* Update vectorial force */
331 fix0 = _mm_macc_ps(dx00,fscal,fix0);
332 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
333 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
335 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
336 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
337 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
338 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
339 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
340 _mm_mul_ps(dx00,fscal),
341 _mm_mul_ps(dy00,fscal),
342 _mm_mul_ps(dz00,fscal));
344 /* Inner loop uses 43 flops */
347 /* End of innermost loop */
349 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
350 f+i_coord_offset,fshift+i_shift_offset);
353 /* Update potential energies */
354 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
355 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
357 /* Increment number of inner iterations */
358 inneriter += j_index_end - j_index_start;
360 /* Outer loop uses 9 flops */
363 /* Increment number of outer iterations */
366 /* Update outer/inner flops */
368 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*43);
371 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_128_fma_single
372 * Electrostatics interaction: Coulomb
373 * VdW interaction: LennardJones
374 * Geometry: Particle-Particle
375 * Calculate force/pot: Force
378 nb_kernel_ElecCoul_VdwLJ_GeomP1P1_F_avx_128_fma_single
379 (t_nblist * gmx_restrict nlist,
380 rvec * gmx_restrict xx,
381 rvec * gmx_restrict ff,
382 t_forcerec * gmx_restrict fr,
383 t_mdatoms * gmx_restrict mdatoms,
384 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
385 t_nrnb * gmx_restrict nrnb)
387 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
388 * just 0 for non-waters.
389 * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
390 * jnr indices corresponding to data put in the four positions in the SIMD register.
392 int i_shift_offset,i_coord_offset,outeriter,inneriter;
393 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
394 int jnrA,jnrB,jnrC,jnrD;
395 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
396 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
397 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
399 real *shiftvec,*fshift,*x,*f;
400 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
402 __m128 fscal,rcutoff,rcutoff2,jidxall;
404 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
405 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
406 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
407 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
408 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
411 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
414 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
415 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
416 __m128 dummy_mask,cutoff_mask;
417 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
418 __m128 one = _mm_set1_ps(1.0);
419 __m128 two = _mm_set1_ps(2.0);
425 jindex = nlist->jindex;
427 shiftidx = nlist->shift;
429 shiftvec = fr->shift_vec[0];
430 fshift = fr->fshift[0];
431 facel = _mm_set1_ps(fr->epsfac);
432 charge = mdatoms->chargeA;
433 nvdwtype = fr->ntype;
435 vdwtype = mdatoms->typeA;
437 /* Avoid stupid compiler warnings */
438 jnrA = jnrB = jnrC = jnrD = 0;
447 for(iidx=0;iidx<4*DIM;iidx++)
452 /* Start outer loop over neighborlists */
453 for(iidx=0; iidx<nri; iidx++)
455 /* Load shift vector for this list */
456 i_shift_offset = DIM*shiftidx[iidx];
458 /* Load limits for loop over neighbors */
459 j_index_start = jindex[iidx];
460 j_index_end = jindex[iidx+1];
462 /* Get outer coordinate index */
464 i_coord_offset = DIM*inr;
466 /* Load i particle coords and add shift vector */
467 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
469 fix0 = _mm_setzero_ps();
470 fiy0 = _mm_setzero_ps();
471 fiz0 = _mm_setzero_ps();
473 /* Load parameters for i particles */
474 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
475 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
477 /* Start inner kernel loop */
478 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
481 /* Get j neighbor index, and coordinate index */
486 j_coord_offsetA = DIM*jnrA;
487 j_coord_offsetB = DIM*jnrB;
488 j_coord_offsetC = DIM*jnrC;
489 j_coord_offsetD = DIM*jnrD;
491 /* load j atom coordinates */
492 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
493 x+j_coord_offsetC,x+j_coord_offsetD,
496 /* Calculate displacement vector */
497 dx00 = _mm_sub_ps(ix0,jx0);
498 dy00 = _mm_sub_ps(iy0,jy0);
499 dz00 = _mm_sub_ps(iz0,jz0);
501 /* Calculate squared distance and things based on it */
502 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
504 rinv00 = gmx_mm_invsqrt_ps(rsq00);
506 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
508 /* Load parameters for j particles */
509 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
510 charge+jnrC+0,charge+jnrD+0);
511 vdwjidx0A = 2*vdwtype[jnrA+0];
512 vdwjidx0B = 2*vdwtype[jnrB+0];
513 vdwjidx0C = 2*vdwtype[jnrC+0];
514 vdwjidx0D = 2*vdwtype[jnrD+0];
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 /* Compute parameters for interactions between i and j atoms */
521 qq00 = _mm_mul_ps(iq0,jq0);
522 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
523 vdwparam+vdwioffset0+vdwjidx0B,
524 vdwparam+vdwioffset0+vdwjidx0C,
525 vdwparam+vdwioffset0+vdwjidx0D,
528 /* COULOMB ELECTROSTATICS */
529 velec = _mm_mul_ps(qq00,rinv00);
530 felec = _mm_mul_ps(velec,rinvsq00);
532 /* LENNARD-JONES DISPERSION/REPULSION */
534 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
535 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
537 fscal = _mm_add_ps(felec,fvdw);
539 /* Update vectorial force */
540 fix0 = _mm_macc_ps(dx00,fscal,fix0);
541 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
542 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
544 fjptrA = f+j_coord_offsetA;
545 fjptrB = f+j_coord_offsetB;
546 fjptrC = f+j_coord_offsetC;
547 fjptrD = f+j_coord_offsetD;
548 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
549 _mm_mul_ps(dx00,fscal),
550 _mm_mul_ps(dy00,fscal),
551 _mm_mul_ps(dz00,fscal));
553 /* Inner loop uses 37 flops */
559 /* Get j neighbor index, and coordinate index */
560 jnrlistA = jjnr[jidx];
561 jnrlistB = jjnr[jidx+1];
562 jnrlistC = jjnr[jidx+2];
563 jnrlistD = jjnr[jidx+3];
564 /* Sign of each element will be negative for non-real atoms.
565 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
566 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
568 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
569 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
570 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
571 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
572 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
573 j_coord_offsetA = DIM*jnrA;
574 j_coord_offsetB = DIM*jnrB;
575 j_coord_offsetC = DIM*jnrC;
576 j_coord_offsetD = DIM*jnrD;
578 /* load j atom coordinates */
579 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
580 x+j_coord_offsetC,x+j_coord_offsetD,
583 /* Calculate displacement vector */
584 dx00 = _mm_sub_ps(ix0,jx0);
585 dy00 = _mm_sub_ps(iy0,jy0);
586 dz00 = _mm_sub_ps(iz0,jz0);
588 /* Calculate squared distance and things based on it */
589 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
591 rinv00 = gmx_mm_invsqrt_ps(rsq00);
593 rinvsq00 = _mm_mul_ps(rinv00,rinv00);
595 /* Load parameters for j particles */
596 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
597 charge+jnrC+0,charge+jnrD+0);
598 vdwjidx0A = 2*vdwtype[jnrA+0];
599 vdwjidx0B = 2*vdwtype[jnrB+0];
600 vdwjidx0C = 2*vdwtype[jnrC+0];
601 vdwjidx0D = 2*vdwtype[jnrD+0];
603 /**************************
604 * CALCULATE INTERACTIONS *
605 **************************/
607 /* Compute parameters for interactions between i and j atoms */
608 qq00 = _mm_mul_ps(iq0,jq0);
609 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
610 vdwparam+vdwioffset0+vdwjidx0B,
611 vdwparam+vdwioffset0+vdwjidx0C,
612 vdwparam+vdwioffset0+vdwjidx0D,
615 /* COULOMB ELECTROSTATICS */
616 velec = _mm_mul_ps(qq00,rinv00);
617 felec = _mm_mul_ps(velec,rinvsq00);
619 /* LENNARD-JONES DISPERSION/REPULSION */
621 rinvsix = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
622 fvdw = _mm_mul_ps(_mm_msub_ps(c12_00,rinvsix,c6_00),_mm_mul_ps(rinvsix,rinvsq00));
624 fscal = _mm_add_ps(felec,fvdw);
626 fscal = _mm_andnot_ps(dummy_mask,fscal);
628 /* Update vectorial force */
629 fix0 = _mm_macc_ps(dx00,fscal,fix0);
630 fiy0 = _mm_macc_ps(dy00,fscal,fiy0);
631 fiz0 = _mm_macc_ps(dz00,fscal,fiz0);
633 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
634 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
635 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
636 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
637 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
638 _mm_mul_ps(dx00,fscal),
639 _mm_mul_ps(dy00,fscal),
640 _mm_mul_ps(dz00,fscal));
642 /* Inner loop uses 37 flops */
645 /* End of innermost loop */
647 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
648 f+i_coord_offset,fshift+i_shift_offset);
650 /* Increment number of inner iterations */
651 inneriter += j_index_end - j_index_start;
653 /* Outer loop uses 7 flops */
656 /* Increment number of outer iterations */
659 /* Update outer/inner flops */
661 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*37);