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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: LennardJones
55 * Geometry: Particle-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 int vdwjidx0A,vdwjidx0B;
84 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
85 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
86 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
89 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
92 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
93 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
94 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
95 real rswitch_scalar,d_scalar;
97 _fjsp_v2r8 dummy_mask,cutoff_mask;
98 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
99 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
100 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
114 charge = mdatoms->chargeA;
115 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
116 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
117 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
123 rcutoff_scalar = fr->rcoulomb;
124 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
125 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
127 rswitch_scalar = fr->rvdw_switch;
128 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
129 /* Setup switch parameters */
130 d_scalar = rcutoff_scalar-rswitch_scalar;
131 d = gmx_fjsp_set1_v2r8(d_scalar);
132 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
133 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
134 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
135 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
136 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
137 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
139 /* Avoid stupid compiler warnings */
147 /* Start outer loop over neighborlists */
148 for(iidx=0; iidx<nri; iidx++)
150 /* Load shift vector for this list */
151 i_shift_offset = DIM*shiftidx[iidx];
153 /* Load limits for loop over neighbors */
154 j_index_start = jindex[iidx];
155 j_index_end = jindex[iidx+1];
157 /* Get outer coordinate index */
159 i_coord_offset = DIM*inr;
161 /* Load i particle coords and add shift vector */
162 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
164 fix0 = _fjsp_setzero_v2r8();
165 fiy0 = _fjsp_setzero_v2r8();
166 fiz0 = _fjsp_setzero_v2r8();
168 /* Load parameters for i particles */
169 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
170 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
172 /* Reset potential sums */
173 velecsum = _fjsp_setzero_v2r8();
174 vvdwsum = _fjsp_setzero_v2r8();
176 /* Start inner kernel loop */
177 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
180 /* Get j neighbor index, and coordinate index */
183 j_coord_offsetA = DIM*jnrA;
184 j_coord_offsetB = DIM*jnrB;
186 /* load j atom coordinates */
187 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
190 /* Calculate displacement vector */
191 dx00 = _fjsp_sub_v2r8(ix0,jx0);
192 dy00 = _fjsp_sub_v2r8(iy0,jy0);
193 dz00 = _fjsp_sub_v2r8(iz0,jz0);
195 /* Calculate squared distance and things based on it */
196 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
198 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
200 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
202 /* Load parameters for j particles */
203 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
204 vdwjidx0A = 2*vdwtype[jnrA+0];
205 vdwjidx0B = 2*vdwtype[jnrB+0];
207 /**************************
208 * CALCULATE INTERACTIONS *
209 **************************/
211 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
214 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
216 /* Compute parameters for interactions between i and j atoms */
217 qq00 = _fjsp_mul_v2r8(iq0,jq0);
218 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
219 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
221 /* REACTION-FIELD ELECTROSTATICS */
222 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
223 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
225 /* LENNARD-JONES DISPERSION/REPULSION */
227 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
228 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
229 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
230 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
231 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
233 d = _fjsp_sub_v2r8(r00,rswitch);
234 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
235 d2 = _fjsp_mul_v2r8(d,d);
236 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
238 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
240 /* Evaluate switch function */
241 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
242 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
243 vvdw = _fjsp_mul_v2r8(vvdw,sw);
244 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
246 /* Update potential sum for this i atom from the interaction with this j atom. */
247 velec = _fjsp_and_v2r8(velec,cutoff_mask);
248 velecsum = _fjsp_add_v2r8(velecsum,velec);
249 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
250 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
252 fscal = _fjsp_add_v2r8(felec,fvdw);
254 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
256 /* Update vectorial force */
257 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
258 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
259 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
261 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
265 /* Inner loop uses 73 flops */
272 j_coord_offsetA = DIM*jnrA;
274 /* load j atom coordinates */
275 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
278 /* Calculate displacement vector */
279 dx00 = _fjsp_sub_v2r8(ix0,jx0);
280 dy00 = _fjsp_sub_v2r8(iy0,jy0);
281 dz00 = _fjsp_sub_v2r8(iz0,jz0);
283 /* Calculate squared distance and things based on it */
284 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
286 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
288 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
290 /* Load parameters for j particles */
291 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
292 vdwjidx0A = 2*vdwtype[jnrA+0];
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
301 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
303 /* Compute parameters for interactions between i and j atoms */
304 qq00 = _fjsp_mul_v2r8(iq0,jq0);
305 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
307 /* REACTION-FIELD ELECTROSTATICS */
308 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
309 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
311 /* LENNARD-JONES DISPERSION/REPULSION */
313 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
314 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
315 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
316 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
317 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
319 d = _fjsp_sub_v2r8(r00,rswitch);
320 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
321 d2 = _fjsp_mul_v2r8(d,d);
322 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
324 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
326 /* Evaluate switch function */
327 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
328 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
329 vvdw = _fjsp_mul_v2r8(vvdw,sw);
330 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
332 /* Update potential sum for this i atom from the interaction with this j atom. */
333 velec = _fjsp_and_v2r8(velec,cutoff_mask);
334 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
335 velecsum = _fjsp_add_v2r8(velecsum,velec);
336 vvdw = _fjsp_and_v2r8(vvdw,cutoff_mask);
337 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
338 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
340 fscal = _fjsp_add_v2r8(felec,fvdw);
342 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
344 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
346 /* Update vectorial force */
347 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
348 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
349 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
351 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
355 /* Inner loop uses 73 flops */
358 /* End of innermost loop */
360 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
361 f+i_coord_offset,fshift+i_shift_offset);
364 /* Update potential energies */
365 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
366 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
368 /* Increment number of inner iterations */
369 inneriter += j_index_end - j_index_start;
371 /* Outer loop uses 9 flops */
374 /* Increment number of outer iterations */
377 /* Update outer/inner flops */
379 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
382 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sparc64_hpc_ace_double
383 * Electrostatics interaction: ReactionField
384 * VdW interaction: LennardJones
385 * Geometry: Particle-Particle
386 * Calculate force/pot: Force
389 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_sparc64_hpc_ace_double
390 (t_nblist * gmx_restrict nlist,
391 rvec * gmx_restrict xx,
392 rvec * gmx_restrict ff,
393 t_forcerec * gmx_restrict fr,
394 t_mdatoms * gmx_restrict mdatoms,
395 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
396 t_nrnb * gmx_restrict nrnb)
398 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
399 * just 0 for non-waters.
400 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
401 * jnr indices corresponding to data put in the four positions in the SIMD register.
403 int i_shift_offset,i_coord_offset,outeriter,inneriter;
404 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
406 int j_coord_offsetA,j_coord_offsetB;
407 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
409 real *shiftvec,*fshift,*x,*f;
410 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
412 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
413 int vdwjidx0A,vdwjidx0B;
414 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
415 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
416 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
419 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
422 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
423 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
424 _fjsp_v2r8 rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
425 real rswitch_scalar,d_scalar;
427 _fjsp_v2r8 dummy_mask,cutoff_mask;
428 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
429 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
430 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
437 jindex = nlist->jindex;
439 shiftidx = nlist->shift;
441 shiftvec = fr->shift_vec[0];
442 fshift = fr->fshift[0];
443 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
444 charge = mdatoms->chargeA;
445 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
446 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
447 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
448 nvdwtype = fr->ntype;
450 vdwtype = mdatoms->typeA;
452 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
453 rcutoff_scalar = fr->rcoulomb;
454 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
455 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
457 rswitch_scalar = fr->rvdw_switch;
458 rswitch = gmx_fjsp_set1_v2r8(rswitch_scalar);
459 /* Setup switch parameters */
460 d_scalar = rcutoff_scalar-rswitch_scalar;
461 d = gmx_fjsp_set1_v2r8(d_scalar);
462 swV3 = gmx_fjsp_set1_v2r8(-10.0/(d_scalar*d_scalar*d_scalar));
463 swV4 = gmx_fjsp_set1_v2r8( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
464 swV5 = gmx_fjsp_set1_v2r8( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
465 swF2 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar));
466 swF3 = gmx_fjsp_set1_v2r8( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
467 swF4 = gmx_fjsp_set1_v2r8(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
469 /* Avoid stupid compiler warnings */
477 /* Start outer loop over neighborlists */
478 for(iidx=0; iidx<nri; iidx++)
480 /* Load shift vector for this list */
481 i_shift_offset = DIM*shiftidx[iidx];
483 /* Load limits for loop over neighbors */
484 j_index_start = jindex[iidx];
485 j_index_end = jindex[iidx+1];
487 /* Get outer coordinate index */
489 i_coord_offset = DIM*inr;
491 /* Load i particle coords and add shift vector */
492 gmx_fjsp_load_shift_and_1rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
494 fix0 = _fjsp_setzero_v2r8();
495 fiy0 = _fjsp_setzero_v2r8();
496 fiz0 = _fjsp_setzero_v2r8();
498 /* Load parameters for i particles */
499 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_load1_v2r8(charge+inr+0));
500 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
502 /* Start inner kernel loop */
503 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
506 /* Get j neighbor index, and coordinate index */
509 j_coord_offsetA = DIM*jnrA;
510 j_coord_offsetB = DIM*jnrB;
512 /* load j atom coordinates */
513 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
516 /* Calculate displacement vector */
517 dx00 = _fjsp_sub_v2r8(ix0,jx0);
518 dy00 = _fjsp_sub_v2r8(iy0,jy0);
519 dz00 = _fjsp_sub_v2r8(iz0,jz0);
521 /* Calculate squared distance and things based on it */
522 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
524 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
526 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
528 /* Load parameters for j particles */
529 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
530 vdwjidx0A = 2*vdwtype[jnrA+0];
531 vdwjidx0B = 2*vdwtype[jnrB+0];
533 /**************************
534 * CALCULATE INTERACTIONS *
535 **************************/
537 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
540 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
542 /* Compute parameters for interactions between i and j atoms */
543 qq00 = _fjsp_mul_v2r8(iq0,jq0);
544 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
545 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
547 /* REACTION-FIELD ELECTROSTATICS */
548 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
550 /* LENNARD-JONES DISPERSION/REPULSION */
552 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
553 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
554 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
555 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
556 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
558 d = _fjsp_sub_v2r8(r00,rswitch);
559 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
560 d2 = _fjsp_mul_v2r8(d,d);
561 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
563 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
565 /* Evaluate switch function */
566 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
567 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
568 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
570 fscal = _fjsp_add_v2r8(felec,fvdw);
572 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
574 /* Update vectorial force */
575 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
576 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
577 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
579 gmx_fjsp_decrement_fma_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fscal,dx00,dy00,dz00);
583 /* Inner loop uses 64 flops */
590 j_coord_offsetA = DIM*jnrA;
592 /* load j atom coordinates */
593 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
596 /* Calculate displacement vector */
597 dx00 = _fjsp_sub_v2r8(ix0,jx0);
598 dy00 = _fjsp_sub_v2r8(iy0,jy0);
599 dz00 = _fjsp_sub_v2r8(iz0,jz0);
601 /* Calculate squared distance and things based on it */
602 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
604 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
606 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
608 /* Load parameters for j particles */
609 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
610 vdwjidx0A = 2*vdwtype[jnrA+0];
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
619 r00 = _fjsp_mul_v2r8(rsq00,rinv00);
621 /* Compute parameters for interactions between i and j atoms */
622 qq00 = _fjsp_mul_v2r8(iq0,jq0);
623 gmx_fjsp_load_1pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
625 /* REACTION-FIELD ELECTROSTATICS */
626 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
628 /* LENNARD-JONES DISPERSION/REPULSION */
630 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
631 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
632 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
633 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
634 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
636 d = _fjsp_sub_v2r8(r00,rswitch);
637 d = _fjsp_max_v2r8(d,_fjsp_setzero_v2r8());
638 d2 = _fjsp_mul_v2r8(d,d);
639 sw = _fjsp_add_v2r8(one,_fjsp_mul_v2r8(d2,_fjsp_mul_v2r8(d,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swV5,swV4),swV3))));
641 dsw = _fjsp_mul_v2r8(d2,_fjsp_madd_v2r8(d,_fjsp_madd_v2r8(d,swF4,swF3),swF2));
643 /* Evaluate switch function */
644 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
645 fvdw = _fjsp_msub_v2r8( fvdw,sw , _fjsp_mul_v2r8(rinv00,_fjsp_mul_v2r8(vvdw,dsw)) );
646 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
648 fscal = _fjsp_add_v2r8(felec,fvdw);
650 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
652 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
654 /* Update vectorial force */
655 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
656 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
657 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
659 gmx_fjsp_decrement_fma_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fscal,dx00,dy00,dz00);
663 /* Inner loop uses 64 flops */
666 /* End of innermost loop */
668 gmx_fjsp_update_iforce_1atom_swizzle_v2r8(fix0,fiy0,fiz0,
669 f+i_coord_offset,fshift+i_shift_offset);
671 /* Increment number of inner iterations */
672 inneriter += j_index_end - j_index_start;
674 /* Outer loop uses 7 flops */
677 /* Increment number of outer iterations */
680 /* Update outer/inner flops */
682 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);