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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_ElecRFCut_VdwNone_GeomW4W4_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: None
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_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 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
82 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
84 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
85 int vdwjidx1A,vdwjidx1B;
86 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
87 int vdwjidx2A,vdwjidx2B;
88 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
89 int vdwjidx3A,vdwjidx3B;
90 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
91 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
92 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
93 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
94 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
95 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
96 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
97 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
98 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
99 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
100 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
103 _fjsp_v2r8 dummy_mask,cutoff_mask;
104 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
105 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
106 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
120 charge = mdatoms->chargeA;
121 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
122 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
123 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
125 /* Setup water-specific parameters */
126 inr = nlist->iinr[0];
127 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
128 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
129 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
131 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
132 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
133 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
134 qq11 = _fjsp_mul_v2r8(iq1,jq1);
135 qq12 = _fjsp_mul_v2r8(iq1,jq2);
136 qq13 = _fjsp_mul_v2r8(iq1,jq3);
137 qq21 = _fjsp_mul_v2r8(iq2,jq1);
138 qq22 = _fjsp_mul_v2r8(iq2,jq2);
139 qq23 = _fjsp_mul_v2r8(iq2,jq3);
140 qq31 = _fjsp_mul_v2r8(iq3,jq1);
141 qq32 = _fjsp_mul_v2r8(iq3,jq2);
142 qq33 = _fjsp_mul_v2r8(iq3,jq3);
144 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
145 rcutoff_scalar = fr->rcoulomb;
146 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
147 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
149 /* Avoid stupid compiler warnings */
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
167 /* Get outer coordinate index */
169 i_coord_offset = DIM*inr;
171 /* Load i particle coords and add shift vector */
172 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
173 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
175 fix1 = _fjsp_setzero_v2r8();
176 fiy1 = _fjsp_setzero_v2r8();
177 fiz1 = _fjsp_setzero_v2r8();
178 fix2 = _fjsp_setzero_v2r8();
179 fiy2 = _fjsp_setzero_v2r8();
180 fiz2 = _fjsp_setzero_v2r8();
181 fix3 = _fjsp_setzero_v2r8();
182 fiy3 = _fjsp_setzero_v2r8();
183 fiz3 = _fjsp_setzero_v2r8();
185 /* Reset potential sums */
186 velecsum = _fjsp_setzero_v2r8();
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
192 /* Get j neighbor index, and coordinate index */
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
198 /* load j atom coordinates */
199 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
200 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
202 /* Calculate displacement vector */
203 dx11 = _fjsp_sub_v2r8(ix1,jx1);
204 dy11 = _fjsp_sub_v2r8(iy1,jy1);
205 dz11 = _fjsp_sub_v2r8(iz1,jz1);
206 dx12 = _fjsp_sub_v2r8(ix1,jx2);
207 dy12 = _fjsp_sub_v2r8(iy1,jy2);
208 dz12 = _fjsp_sub_v2r8(iz1,jz2);
209 dx13 = _fjsp_sub_v2r8(ix1,jx3);
210 dy13 = _fjsp_sub_v2r8(iy1,jy3);
211 dz13 = _fjsp_sub_v2r8(iz1,jz3);
212 dx21 = _fjsp_sub_v2r8(ix2,jx1);
213 dy21 = _fjsp_sub_v2r8(iy2,jy1);
214 dz21 = _fjsp_sub_v2r8(iz2,jz1);
215 dx22 = _fjsp_sub_v2r8(ix2,jx2);
216 dy22 = _fjsp_sub_v2r8(iy2,jy2);
217 dz22 = _fjsp_sub_v2r8(iz2,jz2);
218 dx23 = _fjsp_sub_v2r8(ix2,jx3);
219 dy23 = _fjsp_sub_v2r8(iy2,jy3);
220 dz23 = _fjsp_sub_v2r8(iz2,jz3);
221 dx31 = _fjsp_sub_v2r8(ix3,jx1);
222 dy31 = _fjsp_sub_v2r8(iy3,jy1);
223 dz31 = _fjsp_sub_v2r8(iz3,jz1);
224 dx32 = _fjsp_sub_v2r8(ix3,jx2);
225 dy32 = _fjsp_sub_v2r8(iy3,jy2);
226 dz32 = _fjsp_sub_v2r8(iz3,jz2);
227 dx33 = _fjsp_sub_v2r8(ix3,jx3);
228 dy33 = _fjsp_sub_v2r8(iy3,jy3);
229 dz33 = _fjsp_sub_v2r8(iz3,jz3);
231 /* Calculate squared distance and things based on it */
232 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
233 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
234 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
235 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
236 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
237 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
238 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
239 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
240 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
242 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
243 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
244 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
245 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
246 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
247 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
248 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
249 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
250 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
252 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
253 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
254 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
255 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
256 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
257 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
258 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
259 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
260 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
262 fjx1 = _fjsp_setzero_v2r8();
263 fjy1 = _fjsp_setzero_v2r8();
264 fjz1 = _fjsp_setzero_v2r8();
265 fjx2 = _fjsp_setzero_v2r8();
266 fjy2 = _fjsp_setzero_v2r8();
267 fjz2 = _fjsp_setzero_v2r8();
268 fjx3 = _fjsp_setzero_v2r8();
269 fjy3 = _fjsp_setzero_v2r8();
270 fjz3 = _fjsp_setzero_v2r8();
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
276 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
279 /* REACTION-FIELD ELECTROSTATICS */
280 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
281 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
283 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
285 /* Update potential sum for this i atom from the interaction with this j atom. */
286 velec = _fjsp_and_v2r8(velec,cutoff_mask);
287 velecsum = _fjsp_add_v2r8(velecsum,velec);
291 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
293 /* Update vectorial force */
294 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
295 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
296 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
298 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
299 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
300 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
308 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
311 /* REACTION-FIELD ELECTROSTATICS */
312 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
313 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
315 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
317 /* Update potential sum for this i atom from the interaction with this j atom. */
318 velec = _fjsp_and_v2r8(velec,cutoff_mask);
319 velecsum = _fjsp_add_v2r8(velecsum,velec);
323 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
325 /* Update vectorial force */
326 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
327 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
328 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
330 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
331 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
332 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
340 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
343 /* REACTION-FIELD ELECTROSTATICS */
344 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
345 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
347 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
349 /* Update potential sum for this i atom from the interaction with this j atom. */
350 velec = _fjsp_and_v2r8(velec,cutoff_mask);
351 velecsum = _fjsp_add_v2r8(velecsum,velec);
355 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
357 /* Update vectorial force */
358 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
359 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
360 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
362 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
363 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
364 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
372 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
377 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
379 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
381 /* Update potential sum for this i atom from the interaction with this j atom. */
382 velec = _fjsp_and_v2r8(velec,cutoff_mask);
383 velecsum = _fjsp_add_v2r8(velecsum,velec);
387 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
389 /* Update vectorial force */
390 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
391 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
392 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
394 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
395 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
396 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
404 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
407 /* REACTION-FIELD ELECTROSTATICS */
408 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
409 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
411 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velec = _fjsp_and_v2r8(velec,cutoff_mask);
415 velecsum = _fjsp_add_v2r8(velecsum,velec);
419 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
421 /* Update vectorial force */
422 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
423 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
424 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
426 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
427 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
428 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
436 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
439 /* REACTION-FIELD ELECTROSTATICS */
440 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
441 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
443 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
445 /* Update potential sum for this i atom from the interaction with this j atom. */
446 velec = _fjsp_and_v2r8(velec,cutoff_mask);
447 velecsum = _fjsp_add_v2r8(velecsum,velec);
451 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
453 /* Update vectorial force */
454 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
455 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
456 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
458 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
459 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
460 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
468 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
471 /* REACTION-FIELD ELECTROSTATICS */
472 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
473 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
475 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
477 /* Update potential sum for this i atom from the interaction with this j atom. */
478 velec = _fjsp_and_v2r8(velec,cutoff_mask);
479 velecsum = _fjsp_add_v2r8(velecsum,velec);
483 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
485 /* Update vectorial force */
486 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
487 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
488 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
490 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
491 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
492 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
503 /* REACTION-FIELD ELECTROSTATICS */
504 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
505 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
507 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
509 /* Update potential sum for this i atom from the interaction with this j atom. */
510 velec = _fjsp_and_v2r8(velec,cutoff_mask);
511 velecsum = _fjsp_add_v2r8(velecsum,velec);
515 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
517 /* Update vectorial force */
518 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
519 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
520 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
522 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
523 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
524 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
535 /* REACTION-FIELD ELECTROSTATICS */
536 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
537 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
539 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
541 /* Update potential sum for this i atom from the interaction with this j atom. */
542 velec = _fjsp_and_v2r8(velec,cutoff_mask);
543 velecsum = _fjsp_add_v2r8(velecsum,velec);
547 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
549 /* Update vectorial force */
550 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
551 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
552 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
554 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
555 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
556 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
560 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
562 /* Inner loop uses 351 flops */
569 j_coord_offsetA = DIM*jnrA;
571 /* load j atom coordinates */
572 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
573 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
575 /* Calculate displacement vector */
576 dx11 = _fjsp_sub_v2r8(ix1,jx1);
577 dy11 = _fjsp_sub_v2r8(iy1,jy1);
578 dz11 = _fjsp_sub_v2r8(iz1,jz1);
579 dx12 = _fjsp_sub_v2r8(ix1,jx2);
580 dy12 = _fjsp_sub_v2r8(iy1,jy2);
581 dz12 = _fjsp_sub_v2r8(iz1,jz2);
582 dx13 = _fjsp_sub_v2r8(ix1,jx3);
583 dy13 = _fjsp_sub_v2r8(iy1,jy3);
584 dz13 = _fjsp_sub_v2r8(iz1,jz3);
585 dx21 = _fjsp_sub_v2r8(ix2,jx1);
586 dy21 = _fjsp_sub_v2r8(iy2,jy1);
587 dz21 = _fjsp_sub_v2r8(iz2,jz1);
588 dx22 = _fjsp_sub_v2r8(ix2,jx2);
589 dy22 = _fjsp_sub_v2r8(iy2,jy2);
590 dz22 = _fjsp_sub_v2r8(iz2,jz2);
591 dx23 = _fjsp_sub_v2r8(ix2,jx3);
592 dy23 = _fjsp_sub_v2r8(iy2,jy3);
593 dz23 = _fjsp_sub_v2r8(iz2,jz3);
594 dx31 = _fjsp_sub_v2r8(ix3,jx1);
595 dy31 = _fjsp_sub_v2r8(iy3,jy1);
596 dz31 = _fjsp_sub_v2r8(iz3,jz1);
597 dx32 = _fjsp_sub_v2r8(ix3,jx2);
598 dy32 = _fjsp_sub_v2r8(iy3,jy2);
599 dz32 = _fjsp_sub_v2r8(iz3,jz2);
600 dx33 = _fjsp_sub_v2r8(ix3,jx3);
601 dy33 = _fjsp_sub_v2r8(iy3,jy3);
602 dz33 = _fjsp_sub_v2r8(iz3,jz3);
604 /* Calculate squared distance and things based on it */
605 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
606 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
607 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
608 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
609 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
610 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
611 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
612 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
613 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
615 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
616 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
617 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
618 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
619 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
620 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
621 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
622 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
623 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
625 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
626 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
627 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
628 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
629 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
630 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
631 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
632 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
633 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
635 fjx1 = _fjsp_setzero_v2r8();
636 fjy1 = _fjsp_setzero_v2r8();
637 fjz1 = _fjsp_setzero_v2r8();
638 fjx2 = _fjsp_setzero_v2r8();
639 fjy2 = _fjsp_setzero_v2r8();
640 fjz2 = _fjsp_setzero_v2r8();
641 fjx3 = _fjsp_setzero_v2r8();
642 fjy3 = _fjsp_setzero_v2r8();
643 fjz3 = _fjsp_setzero_v2r8();
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
649 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
652 /* REACTION-FIELD ELECTROSTATICS */
653 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
654 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
656 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
658 /* Update potential sum for this i atom from the interaction with this j atom. */
659 velec = _fjsp_and_v2r8(velec,cutoff_mask);
660 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
661 velecsum = _fjsp_add_v2r8(velecsum,velec);
665 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
667 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
669 /* Update vectorial force */
670 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
671 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
672 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
674 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
675 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
676 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
680 /**************************
681 * CALCULATE INTERACTIONS *
682 **************************/
684 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
687 /* REACTION-FIELD ELECTROSTATICS */
688 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
689 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
691 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
693 /* Update potential sum for this i atom from the interaction with this j atom. */
694 velec = _fjsp_and_v2r8(velec,cutoff_mask);
695 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
696 velecsum = _fjsp_add_v2r8(velecsum,velec);
700 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
702 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
704 /* Update vectorial force */
705 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
706 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
707 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
709 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
710 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
711 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
719 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
722 /* REACTION-FIELD ELECTROSTATICS */
723 velec = _fjsp_mul_v2r8(qq13,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq13,rinv13),crf));
724 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
726 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
728 /* Update potential sum for this i atom from the interaction with this j atom. */
729 velec = _fjsp_and_v2r8(velec,cutoff_mask);
730 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
731 velecsum = _fjsp_add_v2r8(velecsum,velec);
735 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
737 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
739 /* Update vectorial force */
740 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
741 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
742 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
744 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
745 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
746 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
750 /**************************
751 * CALCULATE INTERACTIONS *
752 **************************/
754 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
757 /* REACTION-FIELD ELECTROSTATICS */
758 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
759 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
761 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
763 /* Update potential sum for this i atom from the interaction with this j atom. */
764 velec = _fjsp_and_v2r8(velec,cutoff_mask);
765 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
766 velecsum = _fjsp_add_v2r8(velecsum,velec);
770 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
772 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
774 /* Update vectorial force */
775 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
776 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
777 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
779 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
780 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
781 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
789 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
792 /* REACTION-FIELD ELECTROSTATICS */
793 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
794 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
796 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
798 /* Update potential sum for this i atom from the interaction with this j atom. */
799 velec = _fjsp_and_v2r8(velec,cutoff_mask);
800 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
801 velecsum = _fjsp_add_v2r8(velecsum,velec);
805 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
807 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
809 /* Update vectorial force */
810 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
811 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
812 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
814 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
815 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
816 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
824 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
827 /* REACTION-FIELD ELECTROSTATICS */
828 velec = _fjsp_mul_v2r8(qq23,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq23,rinv23),crf));
829 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
831 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
833 /* Update potential sum for this i atom from the interaction with this j atom. */
834 velec = _fjsp_and_v2r8(velec,cutoff_mask);
835 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
836 velecsum = _fjsp_add_v2r8(velecsum,velec);
840 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
842 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
844 /* Update vectorial force */
845 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
846 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
847 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
849 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
850 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
851 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
855 /**************************
856 * CALCULATE INTERACTIONS *
857 **************************/
859 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
862 /* REACTION-FIELD ELECTROSTATICS */
863 velec = _fjsp_mul_v2r8(qq31,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq31,rinv31),crf));
864 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
866 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
868 /* Update potential sum for this i atom from the interaction with this j atom. */
869 velec = _fjsp_and_v2r8(velec,cutoff_mask);
870 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
871 velecsum = _fjsp_add_v2r8(velecsum,velec);
875 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
877 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
879 /* Update vectorial force */
880 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
881 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
882 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
884 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
885 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
886 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
894 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
897 /* REACTION-FIELD ELECTROSTATICS */
898 velec = _fjsp_mul_v2r8(qq32,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq32,rinv32),crf));
899 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
901 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
903 /* Update potential sum for this i atom from the interaction with this j atom. */
904 velec = _fjsp_and_v2r8(velec,cutoff_mask);
905 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
906 velecsum = _fjsp_add_v2r8(velecsum,velec);
910 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
912 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
914 /* Update vectorial force */
915 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
916 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
917 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
919 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
920 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
921 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
929 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
932 /* REACTION-FIELD ELECTROSTATICS */
933 velec = _fjsp_mul_v2r8(qq33,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq33,rinv33),crf));
934 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
936 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
938 /* Update potential sum for this i atom from the interaction with this j atom. */
939 velec = _fjsp_and_v2r8(velec,cutoff_mask);
940 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
941 velecsum = _fjsp_add_v2r8(velecsum,velec);
945 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
947 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
949 /* Update vectorial force */
950 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
951 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
952 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
954 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
955 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
956 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
960 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
962 /* Inner loop uses 351 flops */
965 /* End of innermost loop */
967 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
968 f+i_coord_offset+DIM,fshift+i_shift_offset);
971 /* Update potential energies */
972 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
974 /* Increment number of inner iterations */
975 inneriter += j_index_end - j_index_start;
977 /* Outer loop uses 19 flops */
980 /* Increment number of outer iterations */
983 /* Update outer/inner flops */
985 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*351);
988 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
989 * Electrostatics interaction: ReactionField
990 * VdW interaction: None
991 * Geometry: Water4-Water4
992 * Calculate force/pot: Force
995 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
996 (t_nblist * gmx_restrict nlist,
997 rvec * gmx_restrict xx,
998 rvec * gmx_restrict ff,
999 t_forcerec * gmx_restrict fr,
1000 t_mdatoms * gmx_restrict mdatoms,
1001 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1002 t_nrnb * gmx_restrict nrnb)
1004 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1005 * just 0 for non-waters.
1006 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
1007 * jnr indices corresponding to data put in the four positions in the SIMD register.
1009 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1010 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1012 int j_coord_offsetA,j_coord_offsetB;
1013 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1014 real rcutoff_scalar;
1015 real *shiftvec,*fshift,*x,*f;
1016 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1018 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1020 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1022 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1023 int vdwjidx1A,vdwjidx1B;
1024 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1025 int vdwjidx2A,vdwjidx2B;
1026 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1027 int vdwjidx3A,vdwjidx3B;
1028 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1029 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1030 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1031 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1032 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1033 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1034 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1035 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1036 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1037 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1038 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1040 _fjsp_v2r8 itab_tmp;
1041 _fjsp_v2r8 dummy_mask,cutoff_mask;
1042 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
1043 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
1044 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
1051 jindex = nlist->jindex;
1053 shiftidx = nlist->shift;
1055 shiftvec = fr->shift_vec[0];
1056 fshift = fr->fshift[0];
1057 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
1058 charge = mdatoms->chargeA;
1059 krf = gmx_fjsp_set1_v2r8(fr->ic->k_rf);
1060 krf2 = gmx_fjsp_set1_v2r8(fr->ic->k_rf*2.0);
1061 crf = gmx_fjsp_set1_v2r8(fr->ic->c_rf);
1063 /* Setup water-specific parameters */
1064 inr = nlist->iinr[0];
1065 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1066 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1067 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
1069 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1070 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1071 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
1072 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1073 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1074 qq13 = _fjsp_mul_v2r8(iq1,jq3);
1075 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1076 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1077 qq23 = _fjsp_mul_v2r8(iq2,jq3);
1078 qq31 = _fjsp_mul_v2r8(iq3,jq1);
1079 qq32 = _fjsp_mul_v2r8(iq3,jq2);
1080 qq33 = _fjsp_mul_v2r8(iq3,jq3);
1082 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1083 rcutoff_scalar = fr->rcoulomb;
1084 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1085 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1087 /* Avoid stupid compiler warnings */
1089 j_coord_offsetA = 0;
1090 j_coord_offsetB = 0;
1095 /* Start outer loop over neighborlists */
1096 for(iidx=0; iidx<nri; iidx++)
1098 /* Load shift vector for this list */
1099 i_shift_offset = DIM*shiftidx[iidx];
1101 /* Load limits for loop over neighbors */
1102 j_index_start = jindex[iidx];
1103 j_index_end = jindex[iidx+1];
1105 /* Get outer coordinate index */
1107 i_coord_offset = DIM*inr;
1109 /* Load i particle coords and add shift vector */
1110 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1111 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1113 fix1 = _fjsp_setzero_v2r8();
1114 fiy1 = _fjsp_setzero_v2r8();
1115 fiz1 = _fjsp_setzero_v2r8();
1116 fix2 = _fjsp_setzero_v2r8();
1117 fiy2 = _fjsp_setzero_v2r8();
1118 fiz2 = _fjsp_setzero_v2r8();
1119 fix3 = _fjsp_setzero_v2r8();
1120 fiy3 = _fjsp_setzero_v2r8();
1121 fiz3 = _fjsp_setzero_v2r8();
1123 /* Start inner kernel loop */
1124 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1127 /* Get j neighbor index, and coordinate index */
1129 jnrB = jjnr[jidx+1];
1130 j_coord_offsetA = DIM*jnrA;
1131 j_coord_offsetB = DIM*jnrB;
1133 /* load j atom coordinates */
1134 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1135 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1137 /* Calculate displacement vector */
1138 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1139 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1140 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1141 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1142 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1143 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1144 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1145 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1146 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1147 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1148 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1149 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1150 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1151 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1152 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1153 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1154 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1155 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1156 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1157 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1158 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1159 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1160 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1161 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1162 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1163 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1164 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1166 /* Calculate squared distance and things based on it */
1167 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1168 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1169 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1170 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1171 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1172 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1173 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1174 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1175 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1177 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1178 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1179 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1180 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1181 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1182 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1183 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1184 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1185 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1187 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1188 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1189 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1190 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1191 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1192 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1193 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1194 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1195 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1197 fjx1 = _fjsp_setzero_v2r8();
1198 fjy1 = _fjsp_setzero_v2r8();
1199 fjz1 = _fjsp_setzero_v2r8();
1200 fjx2 = _fjsp_setzero_v2r8();
1201 fjy2 = _fjsp_setzero_v2r8();
1202 fjz2 = _fjsp_setzero_v2r8();
1203 fjx3 = _fjsp_setzero_v2r8();
1204 fjy3 = _fjsp_setzero_v2r8();
1205 fjz3 = _fjsp_setzero_v2r8();
1207 /**************************
1208 * CALCULATE INTERACTIONS *
1209 **************************/
1211 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1214 /* REACTION-FIELD ELECTROSTATICS */
1215 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1217 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1221 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1223 /* Update vectorial force */
1224 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1225 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1226 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1228 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1229 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1230 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1234 /**************************
1235 * CALCULATE INTERACTIONS *
1236 **************************/
1238 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1241 /* REACTION-FIELD ELECTROSTATICS */
1242 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1244 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1248 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1250 /* Update vectorial force */
1251 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1252 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1253 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1255 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1256 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1257 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1265 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1268 /* REACTION-FIELD ELECTROSTATICS */
1269 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1271 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1275 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1277 /* Update vectorial force */
1278 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1279 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1280 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1282 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1283 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1284 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1295 /* REACTION-FIELD ELECTROSTATICS */
1296 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1298 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1302 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1304 /* Update vectorial force */
1305 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1306 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1307 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1309 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1310 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1311 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1315 /**************************
1316 * CALCULATE INTERACTIONS *
1317 **************************/
1319 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1322 /* REACTION-FIELD ELECTROSTATICS */
1323 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1325 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1329 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1331 /* Update vectorial force */
1332 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1333 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1334 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1336 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1337 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1338 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1342 /**************************
1343 * CALCULATE INTERACTIONS *
1344 **************************/
1346 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1349 /* REACTION-FIELD ELECTROSTATICS */
1350 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1352 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1356 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1358 /* Update vectorial force */
1359 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1360 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1361 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1363 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1364 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1365 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1373 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1376 /* REACTION-FIELD ELECTROSTATICS */
1377 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1379 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1383 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1385 /* Update vectorial force */
1386 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1387 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1388 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1390 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1391 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1392 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1396 /**************************
1397 * CALCULATE INTERACTIONS *
1398 **************************/
1400 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1403 /* REACTION-FIELD ELECTROSTATICS */
1404 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1406 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1410 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1412 /* Update vectorial force */
1413 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1414 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1415 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1417 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1418 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1419 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1423 /**************************
1424 * CALCULATE INTERACTIONS *
1425 **************************/
1427 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1430 /* REACTION-FIELD ELECTROSTATICS */
1431 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1433 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1437 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1439 /* Update vectorial force */
1440 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1441 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1442 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1444 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1445 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1446 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1450 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1452 /* Inner loop uses 297 flops */
1455 if(jidx<j_index_end)
1459 j_coord_offsetA = DIM*jnrA;
1461 /* load j atom coordinates */
1462 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
1463 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1465 /* Calculate displacement vector */
1466 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1467 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1468 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1469 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1470 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1471 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1472 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1473 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1474 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1475 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1476 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1477 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1478 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1479 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1480 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1481 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1482 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1483 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1484 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1485 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1486 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1487 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1488 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1489 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1490 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1491 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1492 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1494 /* Calculate squared distance and things based on it */
1495 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1496 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1497 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1498 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1499 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1500 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1501 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1502 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1503 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1505 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1506 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1507 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1508 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1509 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1510 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1511 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1512 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1513 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1515 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1516 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1517 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1518 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1519 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1520 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1521 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1522 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1523 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1525 fjx1 = _fjsp_setzero_v2r8();
1526 fjy1 = _fjsp_setzero_v2r8();
1527 fjz1 = _fjsp_setzero_v2r8();
1528 fjx2 = _fjsp_setzero_v2r8();
1529 fjy2 = _fjsp_setzero_v2r8();
1530 fjz2 = _fjsp_setzero_v2r8();
1531 fjx3 = _fjsp_setzero_v2r8();
1532 fjy3 = _fjsp_setzero_v2r8();
1533 fjz3 = _fjsp_setzero_v2r8();
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1539 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1542 /* REACTION-FIELD ELECTROSTATICS */
1543 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1545 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1549 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1551 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1553 /* Update vectorial force */
1554 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1555 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1556 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1558 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1559 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1560 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1564 /**************************
1565 * CALCULATE INTERACTIONS *
1566 **************************/
1568 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1571 /* REACTION-FIELD ELECTROSTATICS */
1572 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1574 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1578 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1580 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1582 /* Update vectorial force */
1583 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1584 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1585 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1587 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1588 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1589 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1593 /**************************
1594 * CALCULATE INTERACTIONS *
1595 **************************/
1597 if (gmx_fjsp_any_lt_v2r8(rsq13,rcutoff2))
1600 /* REACTION-FIELD ELECTROSTATICS */
1601 felec = _fjsp_mul_v2r8(qq13,_fjsp_msub_v2r8(rinv13,rinvsq13,krf2));
1603 cutoff_mask = _fjsp_cmplt_v2r8(rsq13,rcutoff2);
1607 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1609 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1611 /* Update vectorial force */
1612 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1613 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1614 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1616 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1617 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1618 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1622 /**************************
1623 * CALCULATE INTERACTIONS *
1624 **************************/
1626 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1629 /* REACTION-FIELD ELECTROSTATICS */
1630 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1632 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1636 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1638 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1640 /* Update vectorial force */
1641 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1642 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1643 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1645 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1646 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1647 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1651 /**************************
1652 * CALCULATE INTERACTIONS *
1653 **************************/
1655 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1658 /* REACTION-FIELD ELECTROSTATICS */
1659 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1661 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1665 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1667 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1669 /* Update vectorial force */
1670 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1671 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1672 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1674 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1675 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1676 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1680 /**************************
1681 * CALCULATE INTERACTIONS *
1682 **************************/
1684 if (gmx_fjsp_any_lt_v2r8(rsq23,rcutoff2))
1687 /* REACTION-FIELD ELECTROSTATICS */
1688 felec = _fjsp_mul_v2r8(qq23,_fjsp_msub_v2r8(rinv23,rinvsq23,krf2));
1690 cutoff_mask = _fjsp_cmplt_v2r8(rsq23,rcutoff2);
1694 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1696 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1698 /* Update vectorial force */
1699 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1700 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1701 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1703 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1704 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1705 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1709 /**************************
1710 * CALCULATE INTERACTIONS *
1711 **************************/
1713 if (gmx_fjsp_any_lt_v2r8(rsq31,rcutoff2))
1716 /* REACTION-FIELD ELECTROSTATICS */
1717 felec = _fjsp_mul_v2r8(qq31,_fjsp_msub_v2r8(rinv31,rinvsq31,krf2));
1719 cutoff_mask = _fjsp_cmplt_v2r8(rsq31,rcutoff2);
1723 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1725 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1727 /* Update vectorial force */
1728 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1729 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1730 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1732 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1733 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1734 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1738 /**************************
1739 * CALCULATE INTERACTIONS *
1740 **************************/
1742 if (gmx_fjsp_any_lt_v2r8(rsq32,rcutoff2))
1745 /* REACTION-FIELD ELECTROSTATICS */
1746 felec = _fjsp_mul_v2r8(qq32,_fjsp_msub_v2r8(rinv32,rinvsq32,krf2));
1748 cutoff_mask = _fjsp_cmplt_v2r8(rsq32,rcutoff2);
1752 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1754 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1756 /* Update vectorial force */
1757 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1758 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1759 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1761 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1762 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1763 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1767 /**************************
1768 * CALCULATE INTERACTIONS *
1769 **************************/
1771 if (gmx_fjsp_any_lt_v2r8(rsq33,rcutoff2))
1774 /* REACTION-FIELD ELECTROSTATICS */
1775 felec = _fjsp_mul_v2r8(qq33,_fjsp_msub_v2r8(rinv33,rinvsq33,krf2));
1777 cutoff_mask = _fjsp_cmplt_v2r8(rsq33,rcutoff2);
1781 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1783 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1785 /* Update vectorial force */
1786 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1787 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1788 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1790 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1791 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1792 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1796 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1798 /* Inner loop uses 297 flops */
1801 /* End of innermost loop */
1803 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1804 f+i_coord_offset+DIM,fshift+i_shift_offset);
1806 /* Increment number of inner iterations */
1807 inneriter += j_index_end - j_index_start;
1809 /* Outer loop uses 18 flops */
1812 /* Increment number of outer iterations */
1815 /* Update outer/inner flops */
1817 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*297);