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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double 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 "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
81 int vdwjidx0A,vdwjidx0B;
82 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
83 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
84 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
87 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
90 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
91 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
93 _fjsp_v2r8 dummy_mask,cutoff_mask;
94 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
95 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
96 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
110 charge = mdatoms->chargeA;
111 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
112 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
113 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
118 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
119 rcutoff_scalar = fr->rcoulomb;
120 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
121 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
123 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
124 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
126 /* Avoid stupid compiler warnings */
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_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
151 fix0 = _fjsp_setzero_v2r8();
152 fiy0 = _fjsp_setzero_v2r8();
153 fiz0 = _fjsp_setzero_v2r8();
155 /* Load parameters for i particles */
156 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
157 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
159 /* Reset potential sums */
160 velecsum = _fjsp_setzero_v2r8();
161 vvdwsum = _fjsp_setzero_v2r8();
163 /* Start inner kernel loop */
164 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
167 /* Get j neighbor index, and coordinate index */
170 j_coord_offsetA = DIM*jnrA;
171 j_coord_offsetB = DIM*jnrB;
173 /* load j atom coordinates */
174 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
177 /* Calculate displacement vector */
178 dx00 = _fjsp_sub_v2r8(ix0,jx0);
179 dy00 = _fjsp_sub_v2r8(iy0,jy0);
180 dz00 = _fjsp_sub_v2r8(iz0,jz0);
182 /* Calculate squared distance and things based on it */
183 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
185 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
187 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
189 /* Load parameters for j particles */
190 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
191 vdwjidx0A = 2*vdwtype[jnrA+0];
192 vdwjidx0B = 2*vdwtype[jnrB+0];
194 /**************************
195 * CALCULATE INTERACTIONS *
196 **************************/
198 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
201 /* Compute parameters for interactions between i and j atoms */
202 qq00 = _fjsp_mul_v2r8(iq0,jq0);
203 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
204 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
206 /* REACTION-FIELD ELECTROSTATICS */
207 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
208 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
210 /* LENNARD-JONES DISPERSION/REPULSION */
212 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
213 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
214 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
215 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
216 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
217 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
219 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
221 /* Update potential sum for this i atom from the interaction with this j atom. */
222 velec = _fjsp_and_v2r8(velec,cutoff_mask);
223 velecsum = _fjsp_add_v2r8(velecsum,velec);
224 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
225 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
227 fscal = _fjsp_add_v2r8(felec,fvdw);
229 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
231 /* Update vectorial force */
232 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
233 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
234 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
236 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
240 /* Inner loop uses 57 flops */
247 j_coord_offsetA = DIM*jnrA;
249 /* load j atom coordinates */
250 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
253 /* Calculate displacement vector */
254 dx00 = _fjsp_sub_v2r8(ix0,jx0);
255 dy00 = _fjsp_sub_v2r8(iy0,jy0);
256 dz00 = _fjsp_sub_v2r8(iz0,jz0);
258 /* Calculate squared distance and things based on it */
259 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
261 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
263 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
265 /* Load parameters for j particles */
266 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
267 vdwjidx0A = 2*vdwtype[jnrA+0];
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
273 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
276 /* Compute parameters for interactions between i and j atoms */
277 qq00 = _fjsp_mul_v2r8(iq0,jq0);
278 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
280 /* REACTION-FIELD ELECTROSTATICS */
281 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
282 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
284 /* LENNARD-JONES DISPERSION/REPULSION */
286 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
287 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
288 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
289 vvdw = _fjsp_msub_v2r8(_fjsp_nmsub_v2r8(c12_00,_fjsp_mul_v2r8(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
290 _fjsp_mul_v2r8(_fjsp_nmsub_v2r8( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
291 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
293 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
295 /* Update potential sum for this i atom from the interaction with this j atom. */
296 velec = _fjsp_and_v2r8(velec,cutoff_mask);
297 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
298 velecsum = _fjsp_add_v2r8(velecsum,velec);
299 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
300 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
301 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
303 fscal = _fjsp_add_v2r8(felec,fvdw);
305 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
307 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
309 /* Update vectorial force */
310 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
311 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
312 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
314 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
318 /* Inner loop uses 57 flops */
321 /* End of innermost loop */
323 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
324 f+i_coord_offset,fshift+i_shift_offset);
327 /* Update potential energies */
328 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
329 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
331 /* Increment number of inner iterations */
332 inneriter += j_index_end - j_index_start;
334 /* Outer loop uses 9 flops */
337 /* Increment number of outer iterations */
340 /* Update outer/inner flops */
342 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*57);
345 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sparc64_hpc_ace_double
346 * Electrostatics interaction: ReactionField
347 * VdW interaction: LennardJones
348 * Geometry: Particle-Particle
349 * Calculate force/pot: Force
352 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_sparc64_hpc_ace_double
353 (t_nblist * gmx_restrict nlist,
354 rvec * gmx_restrict xx,
355 rvec * gmx_restrict ff,
356 t_forcerec * gmx_restrict fr,
357 t_mdatoms * gmx_restrict mdatoms,
358 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
359 t_nrnb * gmx_restrict nrnb)
361 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
362 * just 0 for non-waters.
363 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
364 * jnr indices corresponding to data put in the four positions in the SIMD register.
366 int i_shift_offset,i_coord_offset,outeriter,inneriter;
367 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
369 int j_coord_offsetA,j_coord_offsetB;
370 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
372 real *shiftvec,*fshift,*x,*f;
373 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
375 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
376 int vdwjidx0A,vdwjidx0B;
377 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
378 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
379 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
382 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
385 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
386 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
388 _fjsp_v2r8 dummy_mask,cutoff_mask;
389 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
390 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
391 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
398 jindex = nlist->jindex;
400 shiftidx = nlist->shift;
402 shiftvec = fr->shift_vec[0];
403 fshift = fr->fshift[0];
404 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
405 charge = mdatoms->chargeA;
406 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
407 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
408 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
409 nvdwtype = fr->ntype;
411 vdwtype = mdatoms->typeA;
413 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
414 rcutoff_scalar = fr->rcoulomb;
415 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
416 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
418 sh_vdw_invrcut6 = gmx_fjsp_set1_v2r8(fr->ic->sh_invrc6);
419 rvdw = gmx_fjsp_set1_v2r8(fr->rvdw);
421 /* Avoid stupid compiler warnings */
429 /* Start outer loop over neighborlists */
430 for(iidx=0; iidx<nri; iidx++)
432 /* Load shift vector for this list */
433 i_shift_offset = DIM*shiftidx[iidx];
435 /* Load limits for loop over neighbors */
436 j_index_start = jindex[iidx];
437 j_index_end = jindex[iidx+1];
439 /* Get outer coordinate index */
441 i_coord_offset = DIM*inr;
443 /* Load i particle coords and add shift vector */
444 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
446 fix0 = _fjsp_setzero_v2r8();
447 fiy0 = _fjsp_setzero_v2r8();
448 fiz0 = _fjsp_setzero_v2r8();
450 /* Load parameters for i particles */
451 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
452 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
454 /* Start inner kernel loop */
455 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
458 /* Get j neighbor index, and coordinate index */
461 j_coord_offsetA = DIM*jnrA;
462 j_coord_offsetB = DIM*jnrB;
464 /* load j atom coordinates */
465 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
468 /* Calculate displacement vector */
469 dx00 = _fjsp_sub_v2r8(ix0,jx0);
470 dy00 = _fjsp_sub_v2r8(iy0,jy0);
471 dz00 = _fjsp_sub_v2r8(iz0,jz0);
473 /* Calculate squared distance and things based on it */
474 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
476 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
478 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
480 /* Load parameters for j particles */
481 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
482 vdwjidx0A = 2*vdwtype[jnrA+0];
483 vdwjidx0B = 2*vdwtype[jnrB+0];
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
492 /* Compute parameters for interactions between i and j atoms */
493 qq00 = _fjsp_mul_v2r8(iq0,jq0);
494 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
495 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
497 /* REACTION-FIELD ELECTROSTATICS */
498 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
500 /* LENNARD-JONES DISPERSION/REPULSION */
502 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
503 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
505 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
507 fscal = _fjsp_add_v2r8(felec,fvdw);
509 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
511 /* Update vectorial force */
512 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
513 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
514 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
516 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
520 /* Inner loop uses 40 flops */
527 j_coord_offsetA = DIM*jnrA;
529 /* load j atom coordinates */
530 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
533 /* Calculate displacement vector */
534 dx00 = _fjsp_sub_v2r8(ix0,jx0);
535 dy00 = _fjsp_sub_v2r8(iy0,jy0);
536 dz00 = _fjsp_sub_v2r8(iz0,jz0);
538 /* Calculate squared distance and things based on it */
539 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
541 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
543 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
545 /* Load parameters for j particles */
546 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
547 vdwjidx0A = 2*vdwtype[jnrA+0];
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
556 /* Compute parameters for interactions between i and j atoms */
557 qq00 = _fjsp_mul_v2r8(iq0,jq0);
558 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
560 /* REACTION-FIELD ELECTROSTATICS */
561 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
563 /* LENNARD-JONES DISPERSION/REPULSION */
565 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
566 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
568 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
570 fscal = _fjsp_add_v2r8(felec,fvdw);
572 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
574 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
576 /* Update vectorial force */
577 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
578 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
579 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
581 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
585 /* Inner loop uses 40 flops */
588 /* End of innermost loop */
590 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
591 f+i_coord_offset,fshift+i_shift_offset);
593 /* Increment number of inner iterations */
594 inneriter += j_index_end - j_index_start;
596 /* Outer loop uses 7 flops */
599 /* Increment number of outer iterations */
602 /* Update outer/inner flops */
604 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*40);