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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_ElecCoul_VdwLJ_GeomW3W3_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Coulomb
54 * VdW interaction: LennardJones
55 * Geometry: Water3-Water3
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_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 int vdwjidx1A,vdwjidx1B;
90 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
91 int vdwjidx2A,vdwjidx2B;
92 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
93 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
94 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
95 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
96 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
97 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
98 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
99 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
100 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
101 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
102 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
105 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
108 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
109 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
111 _fjsp_v2r8 dummy_mask,cutoff_mask;
112 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
113 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
114 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
121 jindex = nlist->jindex;
123 shiftidx = nlist->shift;
125 shiftvec = fr->shift_vec[0];
126 fshift = fr->fshift[0];
127 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
128 charge = mdatoms->chargeA;
129 nvdwtype = fr->ntype;
131 vdwtype = mdatoms->typeA;
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
136 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
137 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
141 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
142 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
143 vdwjidx0A = 2*vdwtype[inr+0];
144 qq00 = _fjsp_mul_v2r8(iq0,jq0);
145 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
146 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
147 qq01 = _fjsp_mul_v2r8(iq0,jq1);
148 qq02 = _fjsp_mul_v2r8(iq0,jq2);
149 qq10 = _fjsp_mul_v2r8(iq1,jq0);
150 qq11 = _fjsp_mul_v2r8(iq1,jq1);
151 qq12 = _fjsp_mul_v2r8(iq1,jq2);
152 qq20 = _fjsp_mul_v2r8(iq2,jq0);
153 qq21 = _fjsp_mul_v2r8(iq2,jq1);
154 qq22 = _fjsp_mul_v2r8(iq2,jq2);
156 /* Avoid stupid compiler warnings */
164 /* Start outer loop over neighborlists */
165 for(iidx=0; iidx<nri; iidx++)
167 /* Load shift vector for this list */
168 i_shift_offset = DIM*shiftidx[iidx];
170 /* Load limits for loop over neighbors */
171 j_index_start = jindex[iidx];
172 j_index_end = jindex[iidx+1];
174 /* Get outer coordinate index */
176 i_coord_offset = DIM*inr;
178 /* Load i particle coords and add shift vector */
179 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
180 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
182 fix0 = _fjsp_setzero_v2r8();
183 fiy0 = _fjsp_setzero_v2r8();
184 fiz0 = _fjsp_setzero_v2r8();
185 fix1 = _fjsp_setzero_v2r8();
186 fiy1 = _fjsp_setzero_v2r8();
187 fiz1 = _fjsp_setzero_v2r8();
188 fix2 = _fjsp_setzero_v2r8();
189 fiy2 = _fjsp_setzero_v2r8();
190 fiz2 = _fjsp_setzero_v2r8();
192 /* Reset potential sums */
193 velecsum = _fjsp_setzero_v2r8();
194 vvdwsum = _fjsp_setzero_v2r8();
196 /* Start inner kernel loop */
197 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
200 /* Get j neighbor index, and coordinate index */
203 j_coord_offsetA = DIM*jnrA;
204 j_coord_offsetB = DIM*jnrB;
206 /* load j atom coordinates */
207 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
208 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
210 /* Calculate displacement vector */
211 dx00 = _fjsp_sub_v2r8(ix0,jx0);
212 dy00 = _fjsp_sub_v2r8(iy0,jy0);
213 dz00 = _fjsp_sub_v2r8(iz0,jz0);
214 dx01 = _fjsp_sub_v2r8(ix0,jx1);
215 dy01 = _fjsp_sub_v2r8(iy0,jy1);
216 dz01 = _fjsp_sub_v2r8(iz0,jz1);
217 dx02 = _fjsp_sub_v2r8(ix0,jx2);
218 dy02 = _fjsp_sub_v2r8(iy0,jy2);
219 dz02 = _fjsp_sub_v2r8(iz0,jz2);
220 dx10 = _fjsp_sub_v2r8(ix1,jx0);
221 dy10 = _fjsp_sub_v2r8(iy1,jy0);
222 dz10 = _fjsp_sub_v2r8(iz1,jz0);
223 dx11 = _fjsp_sub_v2r8(ix1,jx1);
224 dy11 = _fjsp_sub_v2r8(iy1,jy1);
225 dz11 = _fjsp_sub_v2r8(iz1,jz1);
226 dx12 = _fjsp_sub_v2r8(ix1,jx2);
227 dy12 = _fjsp_sub_v2r8(iy1,jy2);
228 dz12 = _fjsp_sub_v2r8(iz1,jz2);
229 dx20 = _fjsp_sub_v2r8(ix2,jx0);
230 dy20 = _fjsp_sub_v2r8(iy2,jy0);
231 dz20 = _fjsp_sub_v2r8(iz2,jz0);
232 dx21 = _fjsp_sub_v2r8(ix2,jx1);
233 dy21 = _fjsp_sub_v2r8(iy2,jy1);
234 dz21 = _fjsp_sub_v2r8(iz2,jz1);
235 dx22 = _fjsp_sub_v2r8(ix2,jx2);
236 dy22 = _fjsp_sub_v2r8(iy2,jy2);
237 dz22 = _fjsp_sub_v2r8(iz2,jz2);
239 /* Calculate squared distance and things based on it */
240 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
241 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
242 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
243 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
244 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
245 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
246 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
247 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
248 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
250 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
251 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
252 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
253 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
254 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
255 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
256 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
257 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
258 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
260 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
261 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
262 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
263 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
264 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
265 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
266 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
267 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
268 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
270 fjx0 = _fjsp_setzero_v2r8();
271 fjy0 = _fjsp_setzero_v2r8();
272 fjz0 = _fjsp_setzero_v2r8();
273 fjx1 = _fjsp_setzero_v2r8();
274 fjy1 = _fjsp_setzero_v2r8();
275 fjz1 = _fjsp_setzero_v2r8();
276 fjx2 = _fjsp_setzero_v2r8();
277 fjy2 = _fjsp_setzero_v2r8();
278 fjz2 = _fjsp_setzero_v2r8();
280 /**************************
281 * CALCULATE INTERACTIONS *
282 **************************/
284 /* COULOMB ELECTROSTATICS */
285 velec = _fjsp_mul_v2r8(qq00,rinv00);
286 felec = _fjsp_mul_v2r8(velec,rinvsq00);
288 /* LENNARD-JONES DISPERSION/REPULSION */
290 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
291 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
292 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
293 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
294 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velecsum = _fjsp_add_v2r8(velecsum,velec);
298 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
300 fscal = _fjsp_add_v2r8(felec,fvdw);
302 /* Update vectorial force */
303 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
304 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
305 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
307 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
308 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
309 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 /* COULOMB ELECTROSTATICS */
316 velec = _fjsp_mul_v2r8(qq01,rinv01);
317 felec = _fjsp_mul_v2r8(velec,rinvsq01);
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velecsum = _fjsp_add_v2r8(velecsum,velec);
324 /* Update vectorial force */
325 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
326 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
327 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
329 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
330 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
331 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
333 /**************************
334 * CALCULATE INTERACTIONS *
335 **************************/
337 /* COULOMB ELECTROSTATICS */
338 velec = _fjsp_mul_v2r8(qq02,rinv02);
339 felec = _fjsp_mul_v2r8(velec,rinvsq02);
341 /* Update potential sum for this i atom from the interaction with this j atom. */
342 velecsum = _fjsp_add_v2r8(velecsum,velec);
346 /* Update vectorial force */
347 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
348 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
349 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
351 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
352 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
353 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
355 /**************************
356 * CALCULATE INTERACTIONS *
357 **************************/
359 /* COULOMB ELECTROSTATICS */
360 velec = _fjsp_mul_v2r8(qq10,rinv10);
361 felec = _fjsp_mul_v2r8(velec,rinvsq10);
363 /* Update potential sum for this i atom from the interaction with this j atom. */
364 velecsum = _fjsp_add_v2r8(velecsum,velec);
368 /* Update vectorial force */
369 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
370 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
371 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
373 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
374 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
375 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
381 /* COULOMB ELECTROSTATICS */
382 velec = _fjsp_mul_v2r8(qq11,rinv11);
383 felec = _fjsp_mul_v2r8(velec,rinvsq11);
385 /* Update potential sum for this i atom from the interaction with this j atom. */
386 velecsum = _fjsp_add_v2r8(velecsum,velec);
390 /* Update vectorial force */
391 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
392 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
393 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
395 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
396 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
397 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
399 /**************************
400 * CALCULATE INTERACTIONS *
401 **************************/
403 /* COULOMB ELECTROSTATICS */
404 velec = _fjsp_mul_v2r8(qq12,rinv12);
405 felec = _fjsp_mul_v2r8(velec,rinvsq12);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velecsum = _fjsp_add_v2r8(velecsum,velec);
412 /* Update vectorial force */
413 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
414 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
415 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
417 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
418 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
419 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
421 /**************************
422 * CALCULATE INTERACTIONS *
423 **************************/
425 /* COULOMB ELECTROSTATICS */
426 velec = _fjsp_mul_v2r8(qq20,rinv20);
427 felec = _fjsp_mul_v2r8(velec,rinvsq20);
429 /* Update potential sum for this i atom from the interaction with this j atom. */
430 velecsum = _fjsp_add_v2r8(velecsum,velec);
434 /* Update vectorial force */
435 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
436 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
437 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
439 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
440 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
441 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
447 /* COULOMB ELECTROSTATICS */
448 velec = _fjsp_mul_v2r8(qq21,rinv21);
449 felec = _fjsp_mul_v2r8(velec,rinvsq21);
451 /* Update potential sum for this i atom from the interaction with this j atom. */
452 velecsum = _fjsp_add_v2r8(velecsum,velec);
456 /* Update vectorial force */
457 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
458 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
459 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
461 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
462 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
463 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
465 /**************************
466 * CALCULATE INTERACTIONS *
467 **************************/
469 /* COULOMB ELECTROSTATICS */
470 velec = _fjsp_mul_v2r8(qq22,rinv22);
471 felec = _fjsp_mul_v2r8(velec,rinvsq22);
473 /* Update potential sum for this i atom from the interaction with this j atom. */
474 velecsum = _fjsp_add_v2r8(velecsum,velec);
478 /* Update vectorial force */
479 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
480 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
481 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
483 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
484 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
485 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
487 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
489 /* Inner loop uses 291 flops */
496 j_coord_offsetA = DIM*jnrA;
498 /* load j atom coordinates */
499 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
500 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
502 /* Calculate displacement vector */
503 dx00 = _fjsp_sub_v2r8(ix0,jx0);
504 dy00 = _fjsp_sub_v2r8(iy0,jy0);
505 dz00 = _fjsp_sub_v2r8(iz0,jz0);
506 dx01 = _fjsp_sub_v2r8(ix0,jx1);
507 dy01 = _fjsp_sub_v2r8(iy0,jy1);
508 dz01 = _fjsp_sub_v2r8(iz0,jz1);
509 dx02 = _fjsp_sub_v2r8(ix0,jx2);
510 dy02 = _fjsp_sub_v2r8(iy0,jy2);
511 dz02 = _fjsp_sub_v2r8(iz0,jz2);
512 dx10 = _fjsp_sub_v2r8(ix1,jx0);
513 dy10 = _fjsp_sub_v2r8(iy1,jy0);
514 dz10 = _fjsp_sub_v2r8(iz1,jz0);
515 dx11 = _fjsp_sub_v2r8(ix1,jx1);
516 dy11 = _fjsp_sub_v2r8(iy1,jy1);
517 dz11 = _fjsp_sub_v2r8(iz1,jz1);
518 dx12 = _fjsp_sub_v2r8(ix1,jx2);
519 dy12 = _fjsp_sub_v2r8(iy1,jy2);
520 dz12 = _fjsp_sub_v2r8(iz1,jz2);
521 dx20 = _fjsp_sub_v2r8(ix2,jx0);
522 dy20 = _fjsp_sub_v2r8(iy2,jy0);
523 dz20 = _fjsp_sub_v2r8(iz2,jz0);
524 dx21 = _fjsp_sub_v2r8(ix2,jx1);
525 dy21 = _fjsp_sub_v2r8(iy2,jy1);
526 dz21 = _fjsp_sub_v2r8(iz2,jz1);
527 dx22 = _fjsp_sub_v2r8(ix2,jx2);
528 dy22 = _fjsp_sub_v2r8(iy2,jy2);
529 dz22 = _fjsp_sub_v2r8(iz2,jz2);
531 /* Calculate squared distance and things based on it */
532 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
533 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
534 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
535 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
536 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
537 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
538 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
539 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
540 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
542 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
543 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
544 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
545 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
546 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
547 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
548 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
549 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
550 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
552 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
553 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
554 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
555 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
556 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
557 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
558 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
559 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
560 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
562 fjx0 = _fjsp_setzero_v2r8();
563 fjy0 = _fjsp_setzero_v2r8();
564 fjz0 = _fjsp_setzero_v2r8();
565 fjx1 = _fjsp_setzero_v2r8();
566 fjy1 = _fjsp_setzero_v2r8();
567 fjz1 = _fjsp_setzero_v2r8();
568 fjx2 = _fjsp_setzero_v2r8();
569 fjy2 = _fjsp_setzero_v2r8();
570 fjz2 = _fjsp_setzero_v2r8();
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 /* COULOMB ELECTROSTATICS */
577 velec = _fjsp_mul_v2r8(qq00,rinv00);
578 felec = _fjsp_mul_v2r8(velec,rinvsq00);
580 /* LENNARD-JONES DISPERSION/REPULSION */
582 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
583 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
584 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
585 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
586 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
588 /* Update potential sum for this i atom from the interaction with this j atom. */
589 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
590 velecsum = _fjsp_add_v2r8(velecsum,velec);
591 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
592 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
594 fscal = _fjsp_add_v2r8(felec,fvdw);
596 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
598 /* Update vectorial force */
599 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
600 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
601 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
603 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
604 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
605 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
607 /**************************
608 * CALCULATE INTERACTIONS *
609 **************************/
611 /* COULOMB ELECTROSTATICS */
612 velec = _fjsp_mul_v2r8(qq01,rinv01);
613 felec = _fjsp_mul_v2r8(velec,rinvsq01);
615 /* Update potential sum for this i atom from the interaction with this j atom. */
616 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
617 velecsum = _fjsp_add_v2r8(velecsum,velec);
621 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
623 /* Update vectorial force */
624 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
625 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
626 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
628 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
629 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
630 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
632 /**************************
633 * CALCULATE INTERACTIONS *
634 **************************/
636 /* COULOMB ELECTROSTATICS */
637 velec = _fjsp_mul_v2r8(qq02,rinv02);
638 felec = _fjsp_mul_v2r8(velec,rinvsq02);
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
642 velecsum = _fjsp_add_v2r8(velecsum,velec);
646 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
648 /* Update vectorial force */
649 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
650 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
651 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
653 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
654 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
655 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
657 /**************************
658 * CALCULATE INTERACTIONS *
659 **************************/
661 /* COULOMB ELECTROSTATICS */
662 velec = _fjsp_mul_v2r8(qq10,rinv10);
663 felec = _fjsp_mul_v2r8(velec,rinvsq10);
665 /* Update potential sum for this i atom from the interaction with this j atom. */
666 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
667 velecsum = _fjsp_add_v2r8(velecsum,velec);
671 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
673 /* Update vectorial force */
674 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
675 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
676 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
678 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
679 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
680 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
682 /**************************
683 * CALCULATE INTERACTIONS *
684 **************************/
686 /* COULOMB ELECTROSTATICS */
687 velec = _fjsp_mul_v2r8(qq11,rinv11);
688 felec = _fjsp_mul_v2r8(velec,rinvsq11);
690 /* Update potential sum for this i atom from the interaction with this j atom. */
691 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
692 velecsum = _fjsp_add_v2r8(velecsum,velec);
696 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
698 /* Update vectorial force */
699 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
700 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
701 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
703 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
704 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
705 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 /* COULOMB ELECTROSTATICS */
712 velec = _fjsp_mul_v2r8(qq12,rinv12);
713 felec = _fjsp_mul_v2r8(velec,rinvsq12);
715 /* Update potential sum for this i atom from the interaction with this j atom. */
716 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
717 velecsum = _fjsp_add_v2r8(velecsum,velec);
721 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
723 /* Update vectorial force */
724 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
725 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
726 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
728 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
729 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
730 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
732 /**************************
733 * CALCULATE INTERACTIONS *
734 **************************/
736 /* COULOMB ELECTROSTATICS */
737 velec = _fjsp_mul_v2r8(qq20,rinv20);
738 felec = _fjsp_mul_v2r8(velec,rinvsq20);
740 /* Update potential sum for this i atom from the interaction with this j atom. */
741 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
742 velecsum = _fjsp_add_v2r8(velecsum,velec);
746 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
748 /* Update vectorial force */
749 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
750 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
751 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
753 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
754 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
755 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
757 /**************************
758 * CALCULATE INTERACTIONS *
759 **************************/
761 /* COULOMB ELECTROSTATICS */
762 velec = _fjsp_mul_v2r8(qq21,rinv21);
763 felec = _fjsp_mul_v2r8(velec,rinvsq21);
765 /* Update potential sum for this i atom from the interaction with this j atom. */
766 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
767 velecsum = _fjsp_add_v2r8(velecsum,velec);
771 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
773 /* Update vectorial force */
774 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
775 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
776 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
778 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
779 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
780 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
782 /**************************
783 * CALCULATE INTERACTIONS *
784 **************************/
786 /* COULOMB ELECTROSTATICS */
787 velec = _fjsp_mul_v2r8(qq22,rinv22);
788 felec = _fjsp_mul_v2r8(velec,rinvsq22);
790 /* Update potential sum for this i atom from the interaction with this j atom. */
791 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
792 velecsum = _fjsp_add_v2r8(velecsum,velec);
796 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
798 /* Update vectorial force */
799 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
800 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
801 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
803 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
804 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
805 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
807 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
809 /* Inner loop uses 291 flops */
812 /* End of innermost loop */
814 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
815 f+i_coord_offset,fshift+i_shift_offset);
818 /* Update potential energies */
819 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
820 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
822 /* Increment number of inner iterations */
823 inneriter += j_index_end - j_index_start;
825 /* Outer loop uses 20 flops */
828 /* Increment number of outer iterations */
831 /* Update outer/inner flops */
833 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*291);
836 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
837 * Electrostatics interaction: Coulomb
838 * VdW interaction: LennardJones
839 * Geometry: Water3-Water3
840 * Calculate force/pot: Force
843 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
844 (t_nblist * gmx_restrict nlist,
845 rvec * gmx_restrict xx,
846 rvec * gmx_restrict ff,
847 t_forcerec * gmx_restrict fr,
848 t_mdatoms * gmx_restrict mdatoms,
849 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
850 t_nrnb * gmx_restrict nrnb)
852 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
853 * just 0 for non-waters.
854 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
855 * jnr indices corresponding to data put in the four positions in the SIMD register.
857 int i_shift_offset,i_coord_offset,outeriter,inneriter;
858 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
860 int j_coord_offsetA,j_coord_offsetB;
861 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
863 real *shiftvec,*fshift,*x,*f;
864 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
866 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
868 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
870 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
871 int vdwjidx0A,vdwjidx0B;
872 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
873 int vdwjidx1A,vdwjidx1B;
874 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
875 int vdwjidx2A,vdwjidx2B;
876 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
877 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
878 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
879 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
880 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
881 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
882 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
883 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
884 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
885 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
886 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
889 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
892 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
893 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
895 _fjsp_v2r8 dummy_mask,cutoff_mask;
896 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
897 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
898 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
905 jindex = nlist->jindex;
907 shiftidx = nlist->shift;
909 shiftvec = fr->shift_vec[0];
910 fshift = fr->fshift[0];
911 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
912 charge = mdatoms->chargeA;
913 nvdwtype = fr->ntype;
915 vdwtype = mdatoms->typeA;
917 /* Setup water-specific parameters */
918 inr = nlist->iinr[0];
919 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
920 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
921 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
922 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
924 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
925 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
926 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
927 vdwjidx0A = 2*vdwtype[inr+0];
928 qq00 = _fjsp_mul_v2r8(iq0,jq0);
929 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
930 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
931 qq01 = _fjsp_mul_v2r8(iq0,jq1);
932 qq02 = _fjsp_mul_v2r8(iq0,jq2);
933 qq10 = _fjsp_mul_v2r8(iq1,jq0);
934 qq11 = _fjsp_mul_v2r8(iq1,jq1);
935 qq12 = _fjsp_mul_v2r8(iq1,jq2);
936 qq20 = _fjsp_mul_v2r8(iq2,jq0);
937 qq21 = _fjsp_mul_v2r8(iq2,jq1);
938 qq22 = _fjsp_mul_v2r8(iq2,jq2);
940 /* Avoid stupid compiler warnings */
948 /* Start outer loop over neighborlists */
949 for(iidx=0; iidx<nri; iidx++)
951 /* Load shift vector for this list */
952 i_shift_offset = DIM*shiftidx[iidx];
954 /* Load limits for loop over neighbors */
955 j_index_start = jindex[iidx];
956 j_index_end = jindex[iidx+1];
958 /* Get outer coordinate index */
960 i_coord_offset = DIM*inr;
962 /* Load i particle coords and add shift vector */
963 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
964 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
966 fix0 = _fjsp_setzero_v2r8();
967 fiy0 = _fjsp_setzero_v2r8();
968 fiz0 = _fjsp_setzero_v2r8();
969 fix1 = _fjsp_setzero_v2r8();
970 fiy1 = _fjsp_setzero_v2r8();
971 fiz1 = _fjsp_setzero_v2r8();
972 fix2 = _fjsp_setzero_v2r8();
973 fiy2 = _fjsp_setzero_v2r8();
974 fiz2 = _fjsp_setzero_v2r8();
976 /* Start inner kernel loop */
977 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
980 /* Get j neighbor index, and coordinate index */
983 j_coord_offsetA = DIM*jnrA;
984 j_coord_offsetB = DIM*jnrB;
986 /* load j atom coordinates */
987 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
988 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
990 /* Calculate displacement vector */
991 dx00 = _fjsp_sub_v2r8(ix0,jx0);
992 dy00 = _fjsp_sub_v2r8(iy0,jy0);
993 dz00 = _fjsp_sub_v2r8(iz0,jz0);
994 dx01 = _fjsp_sub_v2r8(ix0,jx1);
995 dy01 = _fjsp_sub_v2r8(iy0,jy1);
996 dz01 = _fjsp_sub_v2r8(iz0,jz1);
997 dx02 = _fjsp_sub_v2r8(ix0,jx2);
998 dy02 = _fjsp_sub_v2r8(iy0,jy2);
999 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1000 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1001 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1002 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1003 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1004 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1005 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1006 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1007 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1008 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1009 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1010 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1011 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1012 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1013 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1014 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1015 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1016 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1017 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1019 /* Calculate squared distance and things based on it */
1020 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1021 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1022 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1023 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1024 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1025 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1026 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1027 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1028 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1030 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1031 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1032 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1033 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1034 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1035 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1036 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1037 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1038 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1040 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1041 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1042 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1043 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1044 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1045 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1046 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1047 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1048 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1050 fjx0 = _fjsp_setzero_v2r8();
1051 fjy0 = _fjsp_setzero_v2r8();
1052 fjz0 = _fjsp_setzero_v2r8();
1053 fjx1 = _fjsp_setzero_v2r8();
1054 fjy1 = _fjsp_setzero_v2r8();
1055 fjz1 = _fjsp_setzero_v2r8();
1056 fjx2 = _fjsp_setzero_v2r8();
1057 fjy2 = _fjsp_setzero_v2r8();
1058 fjz2 = _fjsp_setzero_v2r8();
1060 /**************************
1061 * CALCULATE INTERACTIONS *
1062 **************************/
1064 /* COULOMB ELECTROSTATICS */
1065 velec = _fjsp_mul_v2r8(qq00,rinv00);
1066 felec = _fjsp_mul_v2r8(velec,rinvsq00);
1068 /* LENNARD-JONES DISPERSION/REPULSION */
1070 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1071 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1073 fscal = _fjsp_add_v2r8(felec,fvdw);
1075 /* Update vectorial force */
1076 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1077 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1078 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1080 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1081 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1082 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1084 /**************************
1085 * CALCULATE INTERACTIONS *
1086 **************************/
1088 /* COULOMB ELECTROSTATICS */
1089 velec = _fjsp_mul_v2r8(qq01,rinv01);
1090 felec = _fjsp_mul_v2r8(velec,rinvsq01);
1094 /* Update vectorial force */
1095 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1096 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1097 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1099 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1100 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1101 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1103 /**************************
1104 * CALCULATE INTERACTIONS *
1105 **************************/
1107 /* COULOMB ELECTROSTATICS */
1108 velec = _fjsp_mul_v2r8(qq02,rinv02);
1109 felec = _fjsp_mul_v2r8(velec,rinvsq02);
1113 /* Update vectorial force */
1114 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1115 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1116 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1118 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1119 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1120 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1122 /**************************
1123 * CALCULATE INTERACTIONS *
1124 **************************/
1126 /* COULOMB ELECTROSTATICS */
1127 velec = _fjsp_mul_v2r8(qq10,rinv10);
1128 felec = _fjsp_mul_v2r8(velec,rinvsq10);
1132 /* Update vectorial force */
1133 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1134 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1135 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1137 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1138 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1139 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1141 /**************************
1142 * CALCULATE INTERACTIONS *
1143 **************************/
1145 /* COULOMB ELECTROSTATICS */
1146 velec = _fjsp_mul_v2r8(qq11,rinv11);
1147 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1151 /* Update vectorial force */
1152 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1153 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1154 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1156 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1157 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1158 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1160 /**************************
1161 * CALCULATE INTERACTIONS *
1162 **************************/
1164 /* COULOMB ELECTROSTATICS */
1165 velec = _fjsp_mul_v2r8(qq12,rinv12);
1166 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1170 /* Update vectorial force */
1171 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1172 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1173 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1175 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1176 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1177 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1179 /**************************
1180 * CALCULATE INTERACTIONS *
1181 **************************/
1183 /* COULOMB ELECTROSTATICS */
1184 velec = _fjsp_mul_v2r8(qq20,rinv20);
1185 felec = _fjsp_mul_v2r8(velec,rinvsq20);
1189 /* Update vectorial force */
1190 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1191 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1192 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1194 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1195 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1196 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1198 /**************************
1199 * CALCULATE INTERACTIONS *
1200 **************************/
1202 /* COULOMB ELECTROSTATICS */
1203 velec = _fjsp_mul_v2r8(qq21,rinv21);
1204 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1208 /* Update vectorial force */
1209 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1210 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1211 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1213 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1214 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1215 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1217 /**************************
1218 * CALCULATE INTERACTIONS *
1219 **************************/
1221 /* COULOMB ELECTROSTATICS */
1222 velec = _fjsp_mul_v2r8(qq22,rinv22);
1223 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1227 /* Update vectorial force */
1228 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1229 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1230 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1232 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1233 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1234 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1236 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1238 /* Inner loop uses 277 flops */
1241 if(jidx<j_index_end)
1245 j_coord_offsetA = DIM*jnrA;
1247 /* load j atom coordinates */
1248 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1249 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1251 /* Calculate displacement vector */
1252 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1253 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1254 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1255 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1256 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1257 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1258 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1259 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1260 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1261 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1262 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1263 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1264 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1265 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1266 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1267 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1268 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1269 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1270 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1271 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1272 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1273 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1274 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1275 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1276 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1277 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1278 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1280 /* Calculate squared distance and things based on it */
1281 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1282 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1283 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1284 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1285 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1286 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1287 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1288 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1289 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1291 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1292 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1293 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1294 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1295 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1296 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1297 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1298 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1299 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1301 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1302 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1303 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1304 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1305 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1306 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1307 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1308 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1309 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1311 fjx0 = _fjsp_setzero_v2r8();
1312 fjy0 = _fjsp_setzero_v2r8();
1313 fjz0 = _fjsp_setzero_v2r8();
1314 fjx1 = _fjsp_setzero_v2r8();
1315 fjy1 = _fjsp_setzero_v2r8();
1316 fjz1 = _fjsp_setzero_v2r8();
1317 fjx2 = _fjsp_setzero_v2r8();
1318 fjy2 = _fjsp_setzero_v2r8();
1319 fjz2 = _fjsp_setzero_v2r8();
1321 /**************************
1322 * CALCULATE INTERACTIONS *
1323 **************************/
1325 /* COULOMB ELECTROSTATICS */
1326 velec = _fjsp_mul_v2r8(qq00,rinv00);
1327 felec = _fjsp_mul_v2r8(velec,rinvsq00);
1329 /* LENNARD-JONES DISPERSION/REPULSION */
1331 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1332 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1334 fscal = _fjsp_add_v2r8(felec,fvdw);
1336 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1338 /* Update vectorial force */
1339 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1340 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1341 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1343 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1344 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1345 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1347 /**************************
1348 * CALCULATE INTERACTIONS *
1349 **************************/
1351 /* COULOMB ELECTROSTATICS */
1352 velec = _fjsp_mul_v2r8(qq01,rinv01);
1353 felec = _fjsp_mul_v2r8(velec,rinvsq01);
1357 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1359 /* Update vectorial force */
1360 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1361 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1362 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1364 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1365 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1366 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1368 /**************************
1369 * CALCULATE INTERACTIONS *
1370 **************************/
1372 /* COULOMB ELECTROSTATICS */
1373 velec = _fjsp_mul_v2r8(qq02,rinv02);
1374 felec = _fjsp_mul_v2r8(velec,rinvsq02);
1378 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1380 /* Update vectorial force */
1381 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1382 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1383 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1385 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1386 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1387 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1389 /**************************
1390 * CALCULATE INTERACTIONS *
1391 **************************/
1393 /* COULOMB ELECTROSTATICS */
1394 velec = _fjsp_mul_v2r8(qq10,rinv10);
1395 felec = _fjsp_mul_v2r8(velec,rinvsq10);
1399 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1401 /* Update vectorial force */
1402 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1403 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1404 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1406 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1407 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1408 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1410 /**************************
1411 * CALCULATE INTERACTIONS *
1412 **************************/
1414 /* COULOMB ELECTROSTATICS */
1415 velec = _fjsp_mul_v2r8(qq11,rinv11);
1416 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1420 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1422 /* Update vectorial force */
1423 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1424 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1425 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1427 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1428 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1429 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1431 /**************************
1432 * CALCULATE INTERACTIONS *
1433 **************************/
1435 /* COULOMB ELECTROSTATICS */
1436 velec = _fjsp_mul_v2r8(qq12,rinv12);
1437 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1441 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1443 /* Update vectorial force */
1444 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1445 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1446 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1448 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1449 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1450 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1452 /**************************
1453 * CALCULATE INTERACTIONS *
1454 **************************/
1456 /* COULOMB ELECTROSTATICS */
1457 velec = _fjsp_mul_v2r8(qq20,rinv20);
1458 felec = _fjsp_mul_v2r8(velec,rinvsq20);
1462 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1464 /* Update vectorial force */
1465 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1466 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1467 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1469 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1470 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1471 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1473 /**************************
1474 * CALCULATE INTERACTIONS *
1475 **************************/
1477 /* COULOMB ELECTROSTATICS */
1478 velec = _fjsp_mul_v2r8(qq21,rinv21);
1479 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1483 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1485 /* Update vectorial force */
1486 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1487 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1488 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1490 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1491 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1492 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1494 /**************************
1495 * CALCULATE INTERACTIONS *
1496 **************************/
1498 /* COULOMB ELECTROSTATICS */
1499 velec = _fjsp_mul_v2r8(qq22,rinv22);
1500 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1504 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1506 /* Update vectorial force */
1507 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1508 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1509 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1511 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1512 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1513 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1515 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1517 /* Inner loop uses 277 flops */
1520 /* End of innermost loop */
1522 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1523 f+i_coord_offset,fshift+i_shift_offset);
1525 /* Increment number of inner iterations */
1526 inneriter += j_index_end - j_index_start;
1528 /* Outer loop uses 18 flops */
1531 /* Increment number of outer iterations */
1534 /* Update outer/inner flops */
1536 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);