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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: LennardJones
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 int vdwjidx1A,vdwjidx1B;
88 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
89 int vdwjidx2A,vdwjidx2B;
90 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
91 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
93 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
94 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
103 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
106 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
107 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
109 _fjsp_v2r8 dummy_mask,cutoff_mask;
110 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
111 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
112 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
119 jindex = nlist->jindex;
121 shiftidx = nlist->shift;
123 shiftvec = fr->shift_vec[0];
124 fshift = fr->fshift[0];
125 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
126 charge = mdatoms->chargeA;
127 nvdwtype = fr->ntype;
129 vdwtype = mdatoms->typeA;
131 /* Setup water-specific parameters */
132 inr = nlist->iinr[0];
133 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
134 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
135 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
139 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
140 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
141 vdwjidx0A = 2*vdwtype[inr+0];
142 qq00 = _fjsp_mul_v2r8(iq0,jq0);
143 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
144 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
145 qq01 = _fjsp_mul_v2r8(iq0,jq1);
146 qq02 = _fjsp_mul_v2r8(iq0,jq2);
147 qq10 = _fjsp_mul_v2r8(iq1,jq0);
148 qq11 = _fjsp_mul_v2r8(iq1,jq1);
149 qq12 = _fjsp_mul_v2r8(iq1,jq2);
150 qq20 = _fjsp_mul_v2r8(iq2,jq0);
151 qq21 = _fjsp_mul_v2r8(iq2,jq1);
152 qq22 = _fjsp_mul_v2r8(iq2,jq2);
154 /* Avoid stupid compiler warnings */
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _fjsp_setzero_v2r8();
181 fiy0 = _fjsp_setzero_v2r8();
182 fiz0 = _fjsp_setzero_v2r8();
183 fix1 = _fjsp_setzero_v2r8();
184 fiy1 = _fjsp_setzero_v2r8();
185 fiz1 = _fjsp_setzero_v2r8();
186 fix2 = _fjsp_setzero_v2r8();
187 fiy2 = _fjsp_setzero_v2r8();
188 fiz2 = _fjsp_setzero_v2r8();
190 /* Reset potential sums */
191 velecsum = _fjsp_setzero_v2r8();
192 vvdwsum = _fjsp_setzero_v2r8();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
198 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
204 /* load j atom coordinates */
205 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
206 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
208 /* Calculate displacement vector */
209 dx00 = _fjsp_sub_v2r8(ix0,jx0);
210 dy00 = _fjsp_sub_v2r8(iy0,jy0);
211 dz00 = _fjsp_sub_v2r8(iz0,jz0);
212 dx01 = _fjsp_sub_v2r8(ix0,jx1);
213 dy01 = _fjsp_sub_v2r8(iy0,jy1);
214 dz01 = _fjsp_sub_v2r8(iz0,jz1);
215 dx02 = _fjsp_sub_v2r8(ix0,jx2);
216 dy02 = _fjsp_sub_v2r8(iy0,jy2);
217 dz02 = _fjsp_sub_v2r8(iz0,jz2);
218 dx10 = _fjsp_sub_v2r8(ix1,jx0);
219 dy10 = _fjsp_sub_v2r8(iy1,jy0);
220 dz10 = _fjsp_sub_v2r8(iz1,jz0);
221 dx11 = _fjsp_sub_v2r8(ix1,jx1);
222 dy11 = _fjsp_sub_v2r8(iy1,jy1);
223 dz11 = _fjsp_sub_v2r8(iz1,jz1);
224 dx12 = _fjsp_sub_v2r8(ix1,jx2);
225 dy12 = _fjsp_sub_v2r8(iy1,jy2);
226 dz12 = _fjsp_sub_v2r8(iz1,jz2);
227 dx20 = _fjsp_sub_v2r8(ix2,jx0);
228 dy20 = _fjsp_sub_v2r8(iy2,jy0);
229 dz20 = _fjsp_sub_v2r8(iz2,jz0);
230 dx21 = _fjsp_sub_v2r8(ix2,jx1);
231 dy21 = _fjsp_sub_v2r8(iy2,jy1);
232 dz21 = _fjsp_sub_v2r8(iz2,jz1);
233 dx22 = _fjsp_sub_v2r8(ix2,jx2);
234 dy22 = _fjsp_sub_v2r8(iy2,jy2);
235 dz22 = _fjsp_sub_v2r8(iz2,jz2);
237 /* Calculate squared distance and things based on it */
238 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
239 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
240 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
241 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
242 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
243 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
244 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
245 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
246 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
248 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
249 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
250 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
251 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
252 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
253 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
254 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
255 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
256 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
258 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
259 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
260 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
261 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
262 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
263 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
264 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
265 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
266 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
268 fjx0 = _fjsp_setzero_v2r8();
269 fjy0 = _fjsp_setzero_v2r8();
270 fjz0 = _fjsp_setzero_v2r8();
271 fjx1 = _fjsp_setzero_v2r8();
272 fjy1 = _fjsp_setzero_v2r8();
273 fjz1 = _fjsp_setzero_v2r8();
274 fjx2 = _fjsp_setzero_v2r8();
275 fjy2 = _fjsp_setzero_v2r8();
276 fjz2 = _fjsp_setzero_v2r8();
278 /**************************
279 * CALCULATE INTERACTIONS *
280 **************************/
282 /* COULOMB ELECTROSTATICS */
283 velec = _fjsp_mul_v2r8(qq00,rinv00);
284 felec = _fjsp_mul_v2r8(velec,rinvsq00);
286 /* LENNARD-JONES DISPERSION/REPULSION */
288 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
289 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
290 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
291 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
292 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velecsum = _fjsp_add_v2r8(velecsum,velec);
296 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
298 fscal = _fjsp_add_v2r8(felec,fvdw);
300 /* Update vectorial force */
301 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
302 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
303 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
305 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
306 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
307 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
309 /**************************
310 * CALCULATE INTERACTIONS *
311 **************************/
313 /* COULOMB ELECTROSTATICS */
314 velec = _fjsp_mul_v2r8(qq01,rinv01);
315 felec = _fjsp_mul_v2r8(velec,rinvsq01);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velecsum = _fjsp_add_v2r8(velecsum,velec);
322 /* Update vectorial force */
323 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
324 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
325 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
327 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
328 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
329 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
331 /**************************
332 * CALCULATE INTERACTIONS *
333 **************************/
335 /* COULOMB ELECTROSTATICS */
336 velec = _fjsp_mul_v2r8(qq02,rinv02);
337 felec = _fjsp_mul_v2r8(velec,rinvsq02);
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velecsum = _fjsp_add_v2r8(velecsum,velec);
344 /* Update vectorial force */
345 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
346 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
347 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
349 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
350 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
351 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
353 /**************************
354 * CALCULATE INTERACTIONS *
355 **************************/
357 /* COULOMB ELECTROSTATICS */
358 velec = _fjsp_mul_v2r8(qq10,rinv10);
359 felec = _fjsp_mul_v2r8(velec,rinvsq10);
361 /* Update potential sum for this i atom from the interaction with this j atom. */
362 velecsum = _fjsp_add_v2r8(velecsum,velec);
366 /* Update vectorial force */
367 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
368 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
369 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
371 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
372 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
373 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 /* COULOMB ELECTROSTATICS */
380 velec = _fjsp_mul_v2r8(qq11,rinv11);
381 felec = _fjsp_mul_v2r8(velec,rinvsq11);
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velecsum = _fjsp_add_v2r8(velecsum,velec);
388 /* Update vectorial force */
389 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
390 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
391 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
393 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
394 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
395 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
397 /**************************
398 * CALCULATE INTERACTIONS *
399 **************************/
401 /* COULOMB ELECTROSTATICS */
402 velec = _fjsp_mul_v2r8(qq12,rinv12);
403 felec = _fjsp_mul_v2r8(velec,rinvsq12);
405 /* Update potential sum for this i atom from the interaction with this j atom. */
406 velecsum = _fjsp_add_v2r8(velecsum,velec);
410 /* Update vectorial force */
411 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
412 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
413 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
415 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
416 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
417 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
419 /**************************
420 * CALCULATE INTERACTIONS *
421 **************************/
423 /* COULOMB ELECTROSTATICS */
424 velec = _fjsp_mul_v2r8(qq20,rinv20);
425 felec = _fjsp_mul_v2r8(velec,rinvsq20);
427 /* Update potential sum for this i atom from the interaction with this j atom. */
428 velecsum = _fjsp_add_v2r8(velecsum,velec);
432 /* Update vectorial force */
433 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
434 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
435 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
437 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
438 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
439 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
441 /**************************
442 * CALCULATE INTERACTIONS *
443 **************************/
445 /* COULOMB ELECTROSTATICS */
446 velec = _fjsp_mul_v2r8(qq21,rinv21);
447 felec = _fjsp_mul_v2r8(velec,rinvsq21);
449 /* Update potential sum for this i atom from the interaction with this j atom. */
450 velecsum = _fjsp_add_v2r8(velecsum,velec);
454 /* Update vectorial force */
455 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
456 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
457 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
459 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
460 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
461 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
463 /**************************
464 * CALCULATE INTERACTIONS *
465 **************************/
467 /* COULOMB ELECTROSTATICS */
468 velec = _fjsp_mul_v2r8(qq22,rinv22);
469 felec = _fjsp_mul_v2r8(velec,rinvsq22);
471 /* Update potential sum for this i atom from the interaction with this j atom. */
472 velecsum = _fjsp_add_v2r8(velecsum,velec);
476 /* Update vectorial force */
477 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
478 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
479 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
481 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
482 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
483 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
485 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
487 /* Inner loop uses 291 flops */
494 j_coord_offsetA = DIM*jnrA;
496 /* load j atom coordinates */
497 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
498 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
500 /* Calculate displacement vector */
501 dx00 = _fjsp_sub_v2r8(ix0,jx0);
502 dy00 = _fjsp_sub_v2r8(iy0,jy0);
503 dz00 = _fjsp_sub_v2r8(iz0,jz0);
504 dx01 = _fjsp_sub_v2r8(ix0,jx1);
505 dy01 = _fjsp_sub_v2r8(iy0,jy1);
506 dz01 = _fjsp_sub_v2r8(iz0,jz1);
507 dx02 = _fjsp_sub_v2r8(ix0,jx2);
508 dy02 = _fjsp_sub_v2r8(iy0,jy2);
509 dz02 = _fjsp_sub_v2r8(iz0,jz2);
510 dx10 = _fjsp_sub_v2r8(ix1,jx0);
511 dy10 = _fjsp_sub_v2r8(iy1,jy0);
512 dz10 = _fjsp_sub_v2r8(iz1,jz0);
513 dx11 = _fjsp_sub_v2r8(ix1,jx1);
514 dy11 = _fjsp_sub_v2r8(iy1,jy1);
515 dz11 = _fjsp_sub_v2r8(iz1,jz1);
516 dx12 = _fjsp_sub_v2r8(ix1,jx2);
517 dy12 = _fjsp_sub_v2r8(iy1,jy2);
518 dz12 = _fjsp_sub_v2r8(iz1,jz2);
519 dx20 = _fjsp_sub_v2r8(ix2,jx0);
520 dy20 = _fjsp_sub_v2r8(iy2,jy0);
521 dz20 = _fjsp_sub_v2r8(iz2,jz0);
522 dx21 = _fjsp_sub_v2r8(ix2,jx1);
523 dy21 = _fjsp_sub_v2r8(iy2,jy1);
524 dz21 = _fjsp_sub_v2r8(iz2,jz1);
525 dx22 = _fjsp_sub_v2r8(ix2,jx2);
526 dy22 = _fjsp_sub_v2r8(iy2,jy2);
527 dz22 = _fjsp_sub_v2r8(iz2,jz2);
529 /* Calculate squared distance and things based on it */
530 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
531 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
532 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
533 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
534 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
535 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
536 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
537 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
538 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
540 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
541 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
542 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
543 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
544 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
545 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
546 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
547 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
548 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
550 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
551 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
552 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
553 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
554 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
555 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
556 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
557 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
558 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
560 fjx0 = _fjsp_setzero_v2r8();
561 fjy0 = _fjsp_setzero_v2r8();
562 fjz0 = _fjsp_setzero_v2r8();
563 fjx1 = _fjsp_setzero_v2r8();
564 fjy1 = _fjsp_setzero_v2r8();
565 fjz1 = _fjsp_setzero_v2r8();
566 fjx2 = _fjsp_setzero_v2r8();
567 fjy2 = _fjsp_setzero_v2r8();
568 fjz2 = _fjsp_setzero_v2r8();
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 /* COULOMB ELECTROSTATICS */
575 velec = _fjsp_mul_v2r8(qq00,rinv00);
576 felec = _fjsp_mul_v2r8(velec,rinvsq00);
578 /* LENNARD-JONES DISPERSION/REPULSION */
580 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
581 vvdw6 = _fjsp_mul_v2r8(c6_00,rinvsix);
582 vvdw12 = _fjsp_mul_v2r8(c12_00,_fjsp_mul_v2r8(rinvsix,rinvsix));
583 vvdw = _fjsp_msub_v2r8( vvdw12,one_twelfth, _fjsp_mul_v2r8(vvdw6,one_sixth) );
584 fvdw = _fjsp_mul_v2r8(_fjsp_sub_v2r8(vvdw12,vvdw6),rinvsq00);
586 /* Update potential sum for this i atom from the interaction with this j atom. */
587 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
588 velecsum = _fjsp_add_v2r8(velecsum,velec);
589 vvdw = _fjsp_unpacklo_v2r8(vvdw,_fjsp_setzero_v2r8());
590 vvdwsum = _fjsp_add_v2r8(vvdwsum,vvdw);
592 fscal = _fjsp_add_v2r8(felec,fvdw);
594 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
596 /* Update vectorial force */
597 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
598 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
599 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
601 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
602 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
603 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
605 /**************************
606 * CALCULATE INTERACTIONS *
607 **************************/
609 /* COULOMB ELECTROSTATICS */
610 velec = _fjsp_mul_v2r8(qq01,rinv01);
611 felec = _fjsp_mul_v2r8(velec,rinvsq01);
613 /* Update potential sum for this i atom from the interaction with this j atom. */
614 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
615 velecsum = _fjsp_add_v2r8(velecsum,velec);
619 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
621 /* Update vectorial force */
622 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
623 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
624 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
626 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
627 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
628 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
630 /**************************
631 * CALCULATE INTERACTIONS *
632 **************************/
634 /* COULOMB ELECTROSTATICS */
635 velec = _fjsp_mul_v2r8(qq02,rinv02);
636 felec = _fjsp_mul_v2r8(velec,rinvsq02);
638 /* Update potential sum for this i atom from the interaction with this j atom. */
639 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
640 velecsum = _fjsp_add_v2r8(velecsum,velec);
644 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
646 /* Update vectorial force */
647 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
648 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
649 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
651 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
652 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
653 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
655 /**************************
656 * CALCULATE INTERACTIONS *
657 **************************/
659 /* COULOMB ELECTROSTATICS */
660 velec = _fjsp_mul_v2r8(qq10,rinv10);
661 felec = _fjsp_mul_v2r8(velec,rinvsq10);
663 /* Update potential sum for this i atom from the interaction with this j atom. */
664 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
665 velecsum = _fjsp_add_v2r8(velecsum,velec);
669 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
671 /* Update vectorial force */
672 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
673 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
674 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
676 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
677 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
678 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
680 /**************************
681 * CALCULATE INTERACTIONS *
682 **************************/
684 /* COULOMB ELECTROSTATICS */
685 velec = _fjsp_mul_v2r8(qq11,rinv11);
686 felec = _fjsp_mul_v2r8(velec,rinvsq11);
688 /* Update potential sum for this i atom from the interaction with this j atom. */
689 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
690 velecsum = _fjsp_add_v2r8(velecsum,velec);
694 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
696 /* Update vectorial force */
697 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
698 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
699 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
701 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
702 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
703 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
705 /**************************
706 * CALCULATE INTERACTIONS *
707 **************************/
709 /* COULOMB ELECTROSTATICS */
710 velec = _fjsp_mul_v2r8(qq12,rinv12);
711 felec = _fjsp_mul_v2r8(velec,rinvsq12);
713 /* Update potential sum for this i atom from the interaction with this j atom. */
714 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
715 velecsum = _fjsp_add_v2r8(velecsum,velec);
719 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
721 /* Update vectorial force */
722 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
723 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
724 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
726 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
727 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
728 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
730 /**************************
731 * CALCULATE INTERACTIONS *
732 **************************/
734 /* COULOMB ELECTROSTATICS */
735 velec = _fjsp_mul_v2r8(qq20,rinv20);
736 felec = _fjsp_mul_v2r8(velec,rinvsq20);
738 /* Update potential sum for this i atom from the interaction with this j atom. */
739 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
740 velecsum = _fjsp_add_v2r8(velecsum,velec);
744 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
746 /* Update vectorial force */
747 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
748 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
749 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
751 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
752 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
753 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
755 /**************************
756 * CALCULATE INTERACTIONS *
757 **************************/
759 /* COULOMB ELECTROSTATICS */
760 velec = _fjsp_mul_v2r8(qq21,rinv21);
761 felec = _fjsp_mul_v2r8(velec,rinvsq21);
763 /* Update potential sum for this i atom from the interaction with this j atom. */
764 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
765 velecsum = _fjsp_add_v2r8(velecsum,velec);
769 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
771 /* Update vectorial force */
772 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
773 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
774 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
776 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
777 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
778 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
780 /**************************
781 * CALCULATE INTERACTIONS *
782 **************************/
784 /* COULOMB ELECTROSTATICS */
785 velec = _fjsp_mul_v2r8(qq22,rinv22);
786 felec = _fjsp_mul_v2r8(velec,rinvsq22);
788 /* Update potential sum for this i atom from the interaction with this j atom. */
789 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
790 velecsum = _fjsp_add_v2r8(velecsum,velec);
794 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
796 /* Update vectorial force */
797 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
798 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
799 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
801 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
802 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
803 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
805 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
807 /* Inner loop uses 291 flops */
810 /* End of innermost loop */
812 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
813 f+i_coord_offset,fshift+i_shift_offset);
816 /* Update potential energies */
817 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
818 gmx_fjsp_update_1pot_v2r8(vvdwsum,kernel_data->energygrp_vdw+ggid);
820 /* Increment number of inner iterations */
821 inneriter += j_index_end - j_index_start;
823 /* Outer loop uses 20 flops */
826 /* Increment number of outer iterations */
829 /* Update outer/inner flops */
831 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*291);
834 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
835 * Electrostatics interaction: Coulomb
836 * VdW interaction: LennardJones
837 * Geometry: Water3-Water3
838 * Calculate force/pot: Force
841 nb_kernel_ElecCoul_VdwLJ_GeomW3W3_F_sparc64_hpc_ace_double
842 (t_nblist * gmx_restrict nlist,
843 rvec * gmx_restrict xx,
844 rvec * gmx_restrict ff,
845 t_forcerec * gmx_restrict fr,
846 t_mdatoms * gmx_restrict mdatoms,
847 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
848 t_nrnb * gmx_restrict nrnb)
850 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
851 * just 0 for non-waters.
852 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
853 * jnr indices corresponding to data put in the four positions in the SIMD register.
855 int i_shift_offset,i_coord_offset,outeriter,inneriter;
856 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
858 int j_coord_offsetA,j_coord_offsetB;
859 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
861 real *shiftvec,*fshift,*x,*f;
862 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
864 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
866 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
868 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
869 int vdwjidx0A,vdwjidx0B;
870 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
871 int vdwjidx1A,vdwjidx1B;
872 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
873 int vdwjidx2A,vdwjidx2B;
874 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
875 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
876 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
877 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
878 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
879 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
880 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
881 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
882 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
883 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
884 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
887 _fjsp_v2r8 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
890 _fjsp_v2r8 one_sixth = gmx_fjsp_set1_v2r8(1.0/6.0);
891 _fjsp_v2r8 one_twelfth = gmx_fjsp_set1_v2r8(1.0/12.0);
893 _fjsp_v2r8 dummy_mask,cutoff_mask;
894 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
895 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
896 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
903 jindex = nlist->jindex;
905 shiftidx = nlist->shift;
907 shiftvec = fr->shift_vec[0];
908 fshift = fr->fshift[0];
909 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
910 charge = mdatoms->chargeA;
911 nvdwtype = fr->ntype;
913 vdwtype = mdatoms->typeA;
915 /* Setup water-specific parameters */
916 inr = nlist->iinr[0];
917 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
918 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
919 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
920 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
922 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
923 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
924 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
925 vdwjidx0A = 2*vdwtype[inr+0];
926 qq00 = _fjsp_mul_v2r8(iq0,jq0);
927 c6_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A]);
928 c12_00 = gmx_fjsp_set1_v2r8(vdwparam[vdwioffset0+vdwjidx0A+1]);
929 qq01 = _fjsp_mul_v2r8(iq0,jq1);
930 qq02 = _fjsp_mul_v2r8(iq0,jq2);
931 qq10 = _fjsp_mul_v2r8(iq1,jq0);
932 qq11 = _fjsp_mul_v2r8(iq1,jq1);
933 qq12 = _fjsp_mul_v2r8(iq1,jq2);
934 qq20 = _fjsp_mul_v2r8(iq2,jq0);
935 qq21 = _fjsp_mul_v2r8(iq2,jq1);
936 qq22 = _fjsp_mul_v2r8(iq2,jq2);
938 /* Avoid stupid compiler warnings */
946 /* Start outer loop over neighborlists */
947 for(iidx=0; iidx<nri; iidx++)
949 /* Load shift vector for this list */
950 i_shift_offset = DIM*shiftidx[iidx];
952 /* Load limits for loop over neighbors */
953 j_index_start = jindex[iidx];
954 j_index_end = jindex[iidx+1];
956 /* Get outer coordinate index */
958 i_coord_offset = DIM*inr;
960 /* Load i particle coords and add shift vector */
961 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset,
962 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
964 fix0 = _fjsp_setzero_v2r8();
965 fiy0 = _fjsp_setzero_v2r8();
966 fiz0 = _fjsp_setzero_v2r8();
967 fix1 = _fjsp_setzero_v2r8();
968 fiy1 = _fjsp_setzero_v2r8();
969 fiz1 = _fjsp_setzero_v2r8();
970 fix2 = _fjsp_setzero_v2r8();
971 fiy2 = _fjsp_setzero_v2r8();
972 fiz2 = _fjsp_setzero_v2r8();
974 /* Start inner kernel loop */
975 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
978 /* Get j neighbor index, and coordinate index */
981 j_coord_offsetA = DIM*jnrA;
982 j_coord_offsetB = DIM*jnrB;
984 /* load j atom coordinates */
985 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
986 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
988 /* Calculate displacement vector */
989 dx00 = _fjsp_sub_v2r8(ix0,jx0);
990 dy00 = _fjsp_sub_v2r8(iy0,jy0);
991 dz00 = _fjsp_sub_v2r8(iz0,jz0);
992 dx01 = _fjsp_sub_v2r8(ix0,jx1);
993 dy01 = _fjsp_sub_v2r8(iy0,jy1);
994 dz01 = _fjsp_sub_v2r8(iz0,jz1);
995 dx02 = _fjsp_sub_v2r8(ix0,jx2);
996 dy02 = _fjsp_sub_v2r8(iy0,jy2);
997 dz02 = _fjsp_sub_v2r8(iz0,jz2);
998 dx10 = _fjsp_sub_v2r8(ix1,jx0);
999 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1000 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1001 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1002 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1003 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1004 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1005 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1006 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1007 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1008 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1009 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1010 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1011 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1012 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1013 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1014 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1015 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1017 /* Calculate squared distance and things based on it */
1018 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1019 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1020 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1021 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1022 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1023 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1024 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1025 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1026 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1028 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1029 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1030 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1031 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1032 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1033 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1034 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1035 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1036 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1038 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1039 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1040 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1041 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1042 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1043 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1044 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1045 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1046 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1048 fjx0 = _fjsp_setzero_v2r8();
1049 fjy0 = _fjsp_setzero_v2r8();
1050 fjz0 = _fjsp_setzero_v2r8();
1051 fjx1 = _fjsp_setzero_v2r8();
1052 fjy1 = _fjsp_setzero_v2r8();
1053 fjz1 = _fjsp_setzero_v2r8();
1054 fjx2 = _fjsp_setzero_v2r8();
1055 fjy2 = _fjsp_setzero_v2r8();
1056 fjz2 = _fjsp_setzero_v2r8();
1058 /**************************
1059 * CALCULATE INTERACTIONS *
1060 **************************/
1062 /* COULOMB ELECTROSTATICS */
1063 velec = _fjsp_mul_v2r8(qq00,rinv00);
1064 felec = _fjsp_mul_v2r8(velec,rinvsq00);
1066 /* LENNARD-JONES DISPERSION/REPULSION */
1068 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1069 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1071 fscal = _fjsp_add_v2r8(felec,fvdw);
1073 /* Update vectorial force */
1074 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1075 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1076 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1078 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1079 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1080 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1082 /**************************
1083 * CALCULATE INTERACTIONS *
1084 **************************/
1086 /* COULOMB ELECTROSTATICS */
1087 velec = _fjsp_mul_v2r8(qq01,rinv01);
1088 felec = _fjsp_mul_v2r8(velec,rinvsq01);
1092 /* Update vectorial force */
1093 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1094 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1095 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1097 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1098 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1099 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 /* COULOMB ELECTROSTATICS */
1106 velec = _fjsp_mul_v2r8(qq02,rinv02);
1107 felec = _fjsp_mul_v2r8(velec,rinvsq02);
1111 /* Update vectorial force */
1112 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1113 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1114 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1116 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1117 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1118 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1120 /**************************
1121 * CALCULATE INTERACTIONS *
1122 **************************/
1124 /* COULOMB ELECTROSTATICS */
1125 velec = _fjsp_mul_v2r8(qq10,rinv10);
1126 felec = _fjsp_mul_v2r8(velec,rinvsq10);
1130 /* Update vectorial force */
1131 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1132 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1133 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1135 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1136 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1137 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1139 /**************************
1140 * CALCULATE INTERACTIONS *
1141 **************************/
1143 /* COULOMB ELECTROSTATICS */
1144 velec = _fjsp_mul_v2r8(qq11,rinv11);
1145 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1149 /* Update vectorial force */
1150 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1151 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1152 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1154 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1155 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1156 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1158 /**************************
1159 * CALCULATE INTERACTIONS *
1160 **************************/
1162 /* COULOMB ELECTROSTATICS */
1163 velec = _fjsp_mul_v2r8(qq12,rinv12);
1164 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1168 /* Update vectorial force */
1169 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1170 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1171 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1173 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1174 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1175 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1177 /**************************
1178 * CALCULATE INTERACTIONS *
1179 **************************/
1181 /* COULOMB ELECTROSTATICS */
1182 velec = _fjsp_mul_v2r8(qq20,rinv20);
1183 felec = _fjsp_mul_v2r8(velec,rinvsq20);
1187 /* Update vectorial force */
1188 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1189 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1190 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1192 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1193 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1194 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1196 /**************************
1197 * CALCULATE INTERACTIONS *
1198 **************************/
1200 /* COULOMB ELECTROSTATICS */
1201 velec = _fjsp_mul_v2r8(qq21,rinv21);
1202 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1206 /* Update vectorial force */
1207 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1208 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1209 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1211 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1212 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1213 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1215 /**************************
1216 * CALCULATE INTERACTIONS *
1217 **************************/
1219 /* COULOMB ELECTROSTATICS */
1220 velec = _fjsp_mul_v2r8(qq22,rinv22);
1221 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1225 /* Update vectorial force */
1226 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1227 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1228 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1230 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1231 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1232 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1234 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1236 /* Inner loop uses 277 flops */
1239 if(jidx<j_index_end)
1243 j_coord_offsetA = DIM*jnrA;
1245 /* load j atom coordinates */
1246 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1247 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1249 /* Calculate displacement vector */
1250 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1251 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1252 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1253 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1254 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1255 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1256 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1257 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1258 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1259 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1260 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1261 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1262 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1263 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1264 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1265 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1266 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1267 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1268 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1269 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1270 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1271 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1272 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1273 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1274 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1275 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1276 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1278 /* Calculate squared distance and things based on it */
1279 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1280 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1281 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1282 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1283 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1284 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1285 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1286 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1287 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1289 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1290 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1291 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1292 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1293 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1294 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1295 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1296 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1297 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1299 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1300 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1301 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1302 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1303 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1304 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1305 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1306 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1307 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1309 fjx0 = _fjsp_setzero_v2r8();
1310 fjy0 = _fjsp_setzero_v2r8();
1311 fjz0 = _fjsp_setzero_v2r8();
1312 fjx1 = _fjsp_setzero_v2r8();
1313 fjy1 = _fjsp_setzero_v2r8();
1314 fjz1 = _fjsp_setzero_v2r8();
1315 fjx2 = _fjsp_setzero_v2r8();
1316 fjy2 = _fjsp_setzero_v2r8();
1317 fjz2 = _fjsp_setzero_v2r8();
1319 /**************************
1320 * CALCULATE INTERACTIONS *
1321 **************************/
1323 /* COULOMB ELECTROSTATICS */
1324 velec = _fjsp_mul_v2r8(qq00,rinv00);
1325 felec = _fjsp_mul_v2r8(velec,rinvsq00);
1327 /* LENNARD-JONES DISPERSION/REPULSION */
1329 rinvsix = _fjsp_mul_v2r8(_fjsp_mul_v2r8(rinvsq00,rinvsq00),rinvsq00);
1330 fvdw = _fjsp_mul_v2r8(_fjsp_msub_v2r8(c12_00,rinvsix,c6_00),_fjsp_mul_v2r8(rinvsix,rinvsq00));
1332 fscal = _fjsp_add_v2r8(felec,fvdw);
1334 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1336 /* Update vectorial force */
1337 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1338 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1339 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1341 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1342 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1343 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1345 /**************************
1346 * CALCULATE INTERACTIONS *
1347 **************************/
1349 /* COULOMB ELECTROSTATICS */
1350 velec = _fjsp_mul_v2r8(qq01,rinv01);
1351 felec = _fjsp_mul_v2r8(velec,rinvsq01);
1355 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1357 /* Update vectorial force */
1358 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1359 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1360 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1362 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1363 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1364 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1366 /**************************
1367 * CALCULATE INTERACTIONS *
1368 **************************/
1370 /* COULOMB ELECTROSTATICS */
1371 velec = _fjsp_mul_v2r8(qq02,rinv02);
1372 felec = _fjsp_mul_v2r8(velec,rinvsq02);
1376 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1378 /* Update vectorial force */
1379 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1380 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1381 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1383 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1384 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1385 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1387 /**************************
1388 * CALCULATE INTERACTIONS *
1389 **************************/
1391 /* COULOMB ELECTROSTATICS */
1392 velec = _fjsp_mul_v2r8(qq10,rinv10);
1393 felec = _fjsp_mul_v2r8(velec,rinvsq10);
1397 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1399 /* Update vectorial force */
1400 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1401 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1402 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1404 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1405 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1406 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1408 /**************************
1409 * CALCULATE INTERACTIONS *
1410 **************************/
1412 /* COULOMB ELECTROSTATICS */
1413 velec = _fjsp_mul_v2r8(qq11,rinv11);
1414 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1418 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1420 /* Update vectorial force */
1421 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1422 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1423 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1425 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1426 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1427 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1429 /**************************
1430 * CALCULATE INTERACTIONS *
1431 **************************/
1433 /* COULOMB ELECTROSTATICS */
1434 velec = _fjsp_mul_v2r8(qq12,rinv12);
1435 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1439 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1441 /* Update vectorial force */
1442 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1443 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1444 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1446 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1447 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1448 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1450 /**************************
1451 * CALCULATE INTERACTIONS *
1452 **************************/
1454 /* COULOMB ELECTROSTATICS */
1455 velec = _fjsp_mul_v2r8(qq20,rinv20);
1456 felec = _fjsp_mul_v2r8(velec,rinvsq20);
1460 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1462 /* Update vectorial force */
1463 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1464 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1465 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1467 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1468 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1469 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1471 /**************************
1472 * CALCULATE INTERACTIONS *
1473 **************************/
1475 /* COULOMB ELECTROSTATICS */
1476 velec = _fjsp_mul_v2r8(qq21,rinv21);
1477 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1481 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1483 /* Update vectorial force */
1484 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1485 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1486 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1488 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1489 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1490 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1492 /**************************
1493 * CALCULATE INTERACTIONS *
1494 **************************/
1496 /* COULOMB ELECTROSTATICS */
1497 velec = _fjsp_mul_v2r8(qq22,rinv22);
1498 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1502 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1504 /* Update vectorial force */
1505 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1506 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1507 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1509 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1510 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1511 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1513 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1515 /* Inner loop uses 277 flops */
1518 /* End of innermost loop */
1520 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1521 f+i_coord_offset,fshift+i_shift_offset);
1523 /* Increment number of inner iterations */
1524 inneriter += j_index_end - j_index_start;
1526 /* Outer loop uses 18 flops */
1529 /* Increment number of outer iterations */
1532 /* Update outer/inner flops */
1534 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);