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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 "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3P1_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: ReactionField
54 * VdW interaction: LennardJones
55 * Geometry: Water3-Particle
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecRF_VdwLJ_GeomW3P1_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;
84 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
86 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 int vdwjidx0A,vdwjidx0B;
88 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
89 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
90 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
91 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
92 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
95 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
99 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
101 _fjsp_v2r8 dummy_mask,cutoff_mask;
102 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
103 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
104 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
111 jindex = nlist->jindex;
113 shiftidx = nlist->shift;
115 shiftvec = fr->shift_vec[0];
116 fshift = fr->fshift[0];
117 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
118 charge = mdatoms->chargeA;
119 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
120 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
121 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
122 nvdwtype = fr->ntype;
124 vdwtype = mdatoms->typeA;
126 /* Setup water-specific parameters */
127 inr = nlist->iinr[0];
128 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
129 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
130 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 /* Avoid stupid compiler warnings */
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
157 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
159 fix0 = _fjsp_setzero_v2r8();
160 fiy0 = _fjsp_setzero_v2r8();
161 fiz0 = _fjsp_setzero_v2r8();
162 fix1 = _fjsp_setzero_v2r8();
163 fiy1 = _fjsp_setzero_v2r8();
164 fiz1 = _fjsp_setzero_v2r8();
165 fix2 = _fjsp_setzero_v2r8();
166 fiy2 = _fjsp_setzero_v2r8();
167 fiz2 = _fjsp_setzero_v2r8();
169 /* Reset potential sums */
170 velecsum = _fjsp_setzero_v2r8();
171 vvdwsum = _fjsp_setzero_v2r8();
173 /* Start inner kernel loop */
174 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
177 /* Get j neighbor index, and coordinate index */
180 j_coord_offsetA = DIM*jnrA;
181 j_coord_offsetB = DIM*jnrB;
183 /* load j atom coordinates */
184 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
187 /* Calculate displacement vector */
188 dx00 = _fjsp_sub_v2r8(ix0,jx0);
189 dy00 = _fjsp_sub_v2r8(iy0,jy0);
190 dz00 = _fjsp_sub_v2r8(iz0,jz0);
191 dx10 = _fjsp_sub_v2r8(ix1,jx0);
192 dy10 = _fjsp_sub_v2r8(iy1,jy0);
193 dz10 = _fjsp_sub_v2r8(iz1,jz0);
194 dx20 = _fjsp_sub_v2r8(ix2,jx0);
195 dy20 = _fjsp_sub_v2r8(iy2,jy0);
196 dz20 = _fjsp_sub_v2r8(iz2,jz0);
198 /* Calculate squared distance and things based on it */
199 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
200 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
201 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
203 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
204 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
205 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
207 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
208 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
209 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
211 /* Load parameters for j particles */
212 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
213 vdwjidx0A = 2*vdwtype[jnrA+0];
214 vdwjidx0B = 2*vdwtype[jnrB+0];
216 fjx0 = _fjsp_setzero_v2r8();
217 fjy0 = _fjsp_setzero_v2r8();
218 fjz0 = _fjsp_setzero_v2r8();
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
224 /* Compute parameters for interactions between i and j atoms */
225 qq00 = _fjsp_mul_v2r8(iq0,jq0);
226 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
227 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
229 /* REACTION-FIELD ELECTROSTATICS */
230 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
231 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
233 /* LENNARD-JONES DISPERSION/REPULSION */
235 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
236 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
237 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
238 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
239 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
241 /* Update potential sum for this i atom from the interaction with this j atom. */
242 velecsum = _fjsp_add_v2r8(velecsum,velec);
243 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
245 fscal = _fjsp_add_v2r8(felec,fvdw);
247 /* Update vectorial force */
248 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
249 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
250 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
252 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
253 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
254 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
256 /**************************
257 * CALCULATE INTERACTIONS *
258 **************************/
260 /* Compute parameters for interactions between i and j atoms */
261 qq10 = _fjsp_mul_v2r8(iq1,jq0);
263 /* REACTION-FIELD ELECTROSTATICS */
264 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
265 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
267 /* Update potential sum for this i atom from the interaction with this j atom. */
268 velecsum = _fjsp_add_v2r8(velecsum,velec);
272 /* Update vectorial force */
273 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
274 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
275 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
277 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
278 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
279 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
281 /**************************
282 * CALCULATE INTERACTIONS *
283 **************************/
285 /* Compute parameters for interactions between i and j atoms */
286 qq20 = _fjsp_mul_v2r8(iq2,jq0);
288 /* REACTION-FIELD ELECTROSTATICS */
289 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
290 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
292 /* Update potential sum for this i atom from the interaction with this j atom. */
293 velecsum = _fjsp_add_v2r8(velecsum,velec);
297 /* Update vectorial force */
298 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
299 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
300 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
302 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
303 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
304 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
306 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
308 /* Inner loop uses 120 flops */
315 j_coord_offsetA = DIM*jnrA;
317 /* load j atom coordinates */
318 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
321 /* Calculate displacement vector */
322 dx00 = _fjsp_sub_v2r8(ix0,jx0);
323 dy00 = _fjsp_sub_v2r8(iy0,jy0);
324 dz00 = _fjsp_sub_v2r8(iz0,jz0);
325 dx10 = _fjsp_sub_v2r8(ix1,jx0);
326 dy10 = _fjsp_sub_v2r8(iy1,jy0);
327 dz10 = _fjsp_sub_v2r8(iz1,jz0);
328 dx20 = _fjsp_sub_v2r8(ix2,jx0);
329 dy20 = _fjsp_sub_v2r8(iy2,jy0);
330 dz20 = _fjsp_sub_v2r8(iz2,jz0);
332 /* Calculate squared distance and things based on it */
333 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
334 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
335 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
337 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
338 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
339 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
341 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
342 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
343 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
345 /* Load parameters for j particles */
346 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
347 vdwjidx0A = 2*vdwtype[jnrA+0];
349 fjx0 = _fjsp_setzero_v2r8();
350 fjy0 = _fjsp_setzero_v2r8();
351 fjz0 = _fjsp_setzero_v2r8();
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 /* Compute parameters for interactions between i and j atoms */
358 qq00 = _fjsp_mul_v2r8(iq0,jq0);
359 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
360 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
362 /* REACTION-FIELD ELECTROSTATICS */
363 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
364 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
366 /* LENNARD-JONES DISPERSION/REPULSION */
368 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
369 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
370 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
371 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
372 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
374 /* Update potential sum for this i atom from the interaction with this j atom. */
375 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
376 velecsum = _fjsp_add_v2r8(velecsum,velec);
377 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
378 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
380 fscal = _fjsp_add_v2r8(felec,fvdw);
382 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
384 /* Update vectorial force */
385 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
386 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
387 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
389 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
390 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
391 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
397 /* Compute parameters for interactions between i and j atoms */
398 qq10 = _fjsp_mul_v2r8(iq1,jq0);
400 /* REACTION-FIELD ELECTROSTATICS */
401 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
402 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
406 velecsum = _fjsp_add_v2r8(velecsum,velec);
410 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
412 /* Update vectorial force */
413 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
414 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
415 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
417 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
418 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
419 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 /* Compute parameters for interactions between i and j atoms */
426 qq20 = _fjsp_mul_v2r8(iq2,jq0);
428 /* REACTION-FIELD ELECTROSTATICS */
429 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
430 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
432 /* Update potential sum for this i atom from the interaction with this j atom. */
433 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
434 velecsum = _fjsp_add_v2r8(velecsum,velec);
438 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
440 /* Update vectorial force */
441 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
442 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
443 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
445 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
446 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
447 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
449 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
451 /* Inner loop uses 120 flops */
454 /* End of innermost loop */
456 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
457 f+i_coord_offset,fshift+i_shift_offset);
460 /* Update potential energies */
461 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
462 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
464 /* Increment number of inner iterations */
465 inneriter += j_index_end - j_index_start;
467 /* Outer loop uses 20 flops */
470 /* Increment number of outer iterations */
473 /* Update outer/inner flops */
475 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*120);
478 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
479 * Electrostatics interaction: ReactionField
480 * VdW interaction: LennardJones
481 * Geometry: Water3-Particle
482 * Calculate force/pot: Force
485 nb_kernel_ElecRF_VdwLJ_GeomW3P1_F_sparc64_hpc_ace_double
486 (t_nblist * gmx_restrict nlist,
487 rvec * gmx_restrict xx,
488 rvec * gmx_restrict ff,
489 t_forcerec * gmx_restrict fr,
490 t_mdatoms * gmx_restrict mdatoms,
491 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
492 t_nrnb * gmx_restrict nrnb)
494 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
495 * just 0 for non-waters.
496 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
497 * jnr indices corresponding to data put in the four positions in the SIMD register.
499 int i_shift_offset,i_coord_offset,outeriter,inneriter;
500 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
502 int j_coord_offsetA,j_coord_offsetB;
503 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
505 real *shiftvec,*fshift,*x,*f;
506 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
508 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
510 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
512 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
513 int vdwjidx0A,vdwjidx0B;
514 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
515 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
516 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
517 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
518 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
521 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
524 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
525 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
527 _fjsp_v2r8 dummy_mask,cutoff_mask;
528 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
529 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
530 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
537 jindex = nlist->jindex;
539 shiftidx = nlist->shift;
541 shiftvec = fr->shift_vec[0];
542 fshift = fr->fshift[0];
543 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
544 charge = mdatoms->chargeA;
545 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
546 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
547 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
548 nvdwtype = fr->ntype;
550 vdwtype = mdatoms->typeA;
552 /* Setup water-specific parameters */
553 inr = nlist->iinr[0];
554 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
555 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
556 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
557 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
559 /* Avoid stupid compiler warnings */
567 /* Start outer loop over neighborlists */
568 for(iidx=0; iidx<nri; iidx++)
570 /* Load shift vector for this list */
571 i_shift_offset = DIM*shiftidx[iidx];
573 /* Load limits for loop over neighbors */
574 j_index_start = jindex[iidx];
575 j_index_end = jindex[iidx+1];
577 /* Get outer coordinate index */
579 i_coord_offset = DIM*inr;
581 /* Load i particle coords and add shift vector */
582 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
583 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
585 fix0 = _fjsp_setzero_v2r8();
586 fiy0 = _fjsp_setzero_v2r8();
587 fiz0 = _fjsp_setzero_v2r8();
588 fix1 = _fjsp_setzero_v2r8();
589 fiy1 = _fjsp_setzero_v2r8();
590 fiz1 = _fjsp_setzero_v2r8();
591 fix2 = _fjsp_setzero_v2r8();
592 fiy2 = _fjsp_setzero_v2r8();
593 fiz2 = _fjsp_setzero_v2r8();
595 /* Start inner kernel loop */
596 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
599 /* Get j neighbor index, and coordinate index */
602 j_coord_offsetA = DIM*jnrA;
603 j_coord_offsetB = DIM*jnrB;
605 /* load j atom coordinates */
606 gmx_fjsp_load_1rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
609 /* Calculate displacement vector */
610 dx00 = _fjsp_sub_v2r8(ix0,jx0);
611 dy00 = _fjsp_sub_v2r8(iy0,jy0);
612 dz00 = _fjsp_sub_v2r8(iz0,jz0);
613 dx10 = _fjsp_sub_v2r8(ix1,jx0);
614 dy10 = _fjsp_sub_v2r8(iy1,jy0);
615 dz10 = _fjsp_sub_v2r8(iz1,jz0);
616 dx20 = _fjsp_sub_v2r8(ix2,jx0);
617 dy20 = _fjsp_sub_v2r8(iy2,jy0);
618 dz20 = _fjsp_sub_v2r8(iz2,jz0);
620 /* Calculate squared distance and things based on it */
621 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
622 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
623 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
625 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
626 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
627 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
629 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
630 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
631 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
633 /* Load parameters for j particles */
634 jq0 = gmx_fjsp_load_2real_swizzle_v2r8(charge+jnrA+0,charge+jnrB+0);
635 vdwjidx0A = 2*vdwtype[jnrA+0];
636 vdwjidx0B = 2*vdwtype[jnrB+0];
638 fjx0 = _fjsp_setzero_v2r8();
639 fjy0 = _fjsp_setzero_v2r8();
640 fjz0 = _fjsp_setzero_v2r8();
642 /**************************
643 * CALCULATE INTERACTIONS *
644 **************************/
646 /* Compute parameters for interactions between i and j atoms */
647 qq00 = _fjsp_mul_v2r8(iq0,jq0);
648 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
649 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
651 /* REACTION-FIELD ELECTROSTATICS */
652 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
654 /* LENNARD-JONES DISPERSION/REPULSION */
656 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
657 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
659 fscal = _fjsp_add_v2r8(felec,fvdw);
661 /* Update vectorial force */
662 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
663 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
664 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
666 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
667 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
668 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
670 /**************************
671 * CALCULATE INTERACTIONS *
672 **************************/
674 /* Compute parameters for interactions between i and j atoms */
675 qq10 = _fjsp_mul_v2r8(iq1,jq0);
677 /* REACTION-FIELD ELECTROSTATICS */
678 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
682 /* Update vectorial force */
683 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
684 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
685 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
687 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
688 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
689 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
691 /**************************
692 * CALCULATE INTERACTIONS *
693 **************************/
695 /* Compute parameters for interactions between i and j atoms */
696 qq20 = _fjsp_mul_v2r8(iq2,jq0);
698 /* REACTION-FIELD ELECTROSTATICS */
699 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
703 /* Update vectorial force */
704 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
705 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
706 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
708 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
709 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
710 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
712 gmx_fjsp_decrement_1rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
714 /* Inner loop uses 100 flops */
721 j_coord_offsetA = DIM*jnrA;
723 /* load j atom coordinates */
724 gmx_fjsp_load_1rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
727 /* Calculate displacement vector */
728 dx00 = _fjsp_sub_v2r8(ix0,jx0);
729 dy00 = _fjsp_sub_v2r8(iy0,jy0);
730 dz00 = _fjsp_sub_v2r8(iz0,jz0);
731 dx10 = _fjsp_sub_v2r8(ix1,jx0);
732 dy10 = _fjsp_sub_v2r8(iy1,jy0);
733 dz10 = _fjsp_sub_v2r8(iz1,jz0);
734 dx20 = _fjsp_sub_v2r8(ix2,jx0);
735 dy20 = _fjsp_sub_v2r8(iy2,jy0);
736 dz20 = _fjsp_sub_v2r8(iz2,jz0);
738 /* Calculate squared distance and things based on it */
739 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
740 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
741 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
743 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
744 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
745 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
747 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
748 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
749 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
751 /* Load parameters for j particles */
752 jq0 = _fjsp_loadl_v2r8(_fjsp_setzero_v2r8(),charge+jnrA+0);
753 vdwjidx0A = 2*vdwtype[jnrA+0];
755 fjx0 = _fjsp_setzero_v2r8();
756 fjy0 = _fjsp_setzero_v2r8();
757 fjz0 = _fjsp_setzero_v2r8();
759 /**************************
760 * CALCULATE INTERACTIONS *
761 **************************/
763 /* Compute parameters for interactions between i and j atoms */
764 qq00 = _fjsp_mul_v2r8(iq0,jq0);
765 gmx_fjsp_load_2pair_swizzle_v2r8(vdwparam+vdwioffset0+vdwjidx0A,
766 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
768 /* REACTION-FIELD ELECTROSTATICS */
769 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
771 /* LENNARD-JONES DISPERSION/REPULSION */
773 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
774 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
776 fscal = _fjsp_add_v2r8(felec,fvdw);
778 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
780 /* Update vectorial force */
781 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
782 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
783 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
785 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
786 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
787 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
789 /**************************
790 * CALCULATE INTERACTIONS *
791 **************************/
793 /* Compute parameters for interactions between i and j atoms */
794 qq10 = _fjsp_mul_v2r8(iq1,jq0);
796 /* REACTION-FIELD ELECTROSTATICS */
797 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
801 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
803 /* Update vectorial force */
804 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
805 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
806 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
808 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
809 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
810 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
812 /**************************
813 * CALCULATE INTERACTIONS *
814 **************************/
816 /* Compute parameters for interactions between i and j atoms */
817 qq20 = _fjsp_mul_v2r8(iq2,jq0);
819 /* REACTION-FIELD ELECTROSTATICS */
820 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
824 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
826 /* Update vectorial force */
827 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
828 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
829 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
831 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
832 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
833 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
835 gmx_fjsp_decrement_1rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0);
837 /* Inner loop uses 100 flops */
840 /* End of innermost loop */
842 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
843 f+i_coord_offset,fshift+i_shift_offset);
845 /* Increment number of inner iterations */
846 inneriter += j_index_end - j_index_start;
848 /* Outer loop uses 18 flops */
851 /* Increment number of outer iterations */
854 /* Update outer/inner flops */
856 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*100);