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36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "kernelutil_sparc64_hpc_ace_double.h"
52 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sparc64_hpc_ace_double
53 * Electrostatics interaction: Coulomb
54 * VdW interaction: None
55 * Geometry: Water4-Water4
56 * Calculate force/pot: PotentialAndForce
59 nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sparc64_hpc_ace_double
60 (t_nblist * gmx_restrict nlist,
61 rvec * gmx_restrict xx,
62 rvec * gmx_restrict ff,
63 t_forcerec * gmx_restrict fr,
64 t_mdatoms * gmx_restrict mdatoms,
65 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
66 t_nrnb * gmx_restrict nrnb)
68 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
69 * just 0 for non-waters.
70 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
71 * jnr indices corresponding to data put in the four positions in the SIMD register.
73 int i_shift_offset,i_coord_offset,outeriter,inneriter;
74 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int j_coord_offsetA,j_coord_offsetB;
77 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
79 real *shiftvec,*fshift,*x,*f;
80 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
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 int vdwjidx3A,vdwjidx3B;
92 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
93 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
94 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
95 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
96 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
97 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
98 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
99 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
100 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
101 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
102 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
105 _fjsp_v2r8 dummy_mask,cutoff_mask;
106 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
107 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
108 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
115 jindex = nlist->jindex;
117 shiftidx = nlist->shift;
119 shiftvec = fr->shift_vec[0];
120 fshift = fr->fshift[0];
121 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
122 charge = mdatoms->chargeA;
124 /* Setup water-specific parameters */
125 inr = nlist->iinr[0];
126 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
127 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
128 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
130 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
131 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
132 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
133 qq11 = _fjsp_mul_v2r8(iq1,jq1);
134 qq12 = _fjsp_mul_v2r8(iq1,jq2);
135 qq13 = _fjsp_mul_v2r8(iq1,jq3);
136 qq21 = _fjsp_mul_v2r8(iq2,jq1);
137 qq22 = _fjsp_mul_v2r8(iq2,jq2);
138 qq23 = _fjsp_mul_v2r8(iq2,jq3);
139 qq31 = _fjsp_mul_v2r8(iq3,jq1);
140 qq32 = _fjsp_mul_v2r8(iq3,jq2);
141 qq33 = _fjsp_mul_v2r8(iq3,jq3);
143 /* Avoid stupid compiler warnings */
151 /* Start outer loop over neighborlists */
152 for(iidx=0; iidx<nri; iidx++)
154 /* Load shift vector for this list */
155 i_shift_offset = DIM*shiftidx[iidx];
157 /* Load limits for loop over neighbors */
158 j_index_start = jindex[iidx];
159 j_index_end = jindex[iidx+1];
161 /* Get outer coordinate index */
163 i_coord_offset = DIM*inr;
165 /* Load i particle coords and add shift vector */
166 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
167 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
169 fix1 = _fjsp_setzero_v2r8();
170 fiy1 = _fjsp_setzero_v2r8();
171 fiz1 = _fjsp_setzero_v2r8();
172 fix2 = _fjsp_setzero_v2r8();
173 fiy2 = _fjsp_setzero_v2r8();
174 fiz2 = _fjsp_setzero_v2r8();
175 fix3 = _fjsp_setzero_v2r8();
176 fiy3 = _fjsp_setzero_v2r8();
177 fiz3 = _fjsp_setzero_v2r8();
179 /* Reset potential sums */
180 velecsum = _fjsp_setzero_v2r8();
182 /* Start inner kernel loop */
183 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
186 /* Get j neighbor index, and coordinate index */
189 j_coord_offsetA = DIM*jnrA;
190 j_coord_offsetB = DIM*jnrB;
192 /* load j atom coordinates */
193 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
194 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
196 /* Calculate displacement vector */
197 dx11 = _fjsp_sub_v2r8(ix1,jx1);
198 dy11 = _fjsp_sub_v2r8(iy1,jy1);
199 dz11 = _fjsp_sub_v2r8(iz1,jz1);
200 dx12 = _fjsp_sub_v2r8(ix1,jx2);
201 dy12 = _fjsp_sub_v2r8(iy1,jy2);
202 dz12 = _fjsp_sub_v2r8(iz1,jz2);
203 dx13 = _fjsp_sub_v2r8(ix1,jx3);
204 dy13 = _fjsp_sub_v2r8(iy1,jy3);
205 dz13 = _fjsp_sub_v2r8(iz1,jz3);
206 dx21 = _fjsp_sub_v2r8(ix2,jx1);
207 dy21 = _fjsp_sub_v2r8(iy2,jy1);
208 dz21 = _fjsp_sub_v2r8(iz2,jz1);
209 dx22 = _fjsp_sub_v2r8(ix2,jx2);
210 dy22 = _fjsp_sub_v2r8(iy2,jy2);
211 dz22 = _fjsp_sub_v2r8(iz2,jz2);
212 dx23 = _fjsp_sub_v2r8(ix2,jx3);
213 dy23 = _fjsp_sub_v2r8(iy2,jy3);
214 dz23 = _fjsp_sub_v2r8(iz2,jz3);
215 dx31 = _fjsp_sub_v2r8(ix3,jx1);
216 dy31 = _fjsp_sub_v2r8(iy3,jy1);
217 dz31 = _fjsp_sub_v2r8(iz3,jz1);
218 dx32 = _fjsp_sub_v2r8(ix3,jx2);
219 dy32 = _fjsp_sub_v2r8(iy3,jy2);
220 dz32 = _fjsp_sub_v2r8(iz3,jz2);
221 dx33 = _fjsp_sub_v2r8(ix3,jx3);
222 dy33 = _fjsp_sub_v2r8(iy3,jy3);
223 dz33 = _fjsp_sub_v2r8(iz3,jz3);
225 /* Calculate squared distance and things based on it */
226 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
227 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
228 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
229 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
230 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
231 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
232 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
233 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
234 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
236 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
237 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
238 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
239 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
240 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
241 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
242 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
243 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
244 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
246 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
247 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
248 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
249 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
250 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
251 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
252 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
253 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
254 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
256 fjx1 = _fjsp_setzero_v2r8();
257 fjy1 = _fjsp_setzero_v2r8();
258 fjz1 = _fjsp_setzero_v2r8();
259 fjx2 = _fjsp_setzero_v2r8();
260 fjy2 = _fjsp_setzero_v2r8();
261 fjz2 = _fjsp_setzero_v2r8();
262 fjx3 = _fjsp_setzero_v2r8();
263 fjy3 = _fjsp_setzero_v2r8();
264 fjz3 = _fjsp_setzero_v2r8();
266 /**************************
267 * CALCULATE INTERACTIONS *
268 **************************/
270 /* COULOMB ELECTROSTATICS */
271 velec = _fjsp_mul_v2r8(qq11,rinv11);
272 felec = _fjsp_mul_v2r8(velec,rinvsq11);
274 /* Update potential sum for this i atom from the interaction with this j atom. */
275 velecsum = _fjsp_add_v2r8(velecsum,velec);
279 /* Update vectorial force */
280 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
281 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
282 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
284 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
285 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
286 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 /* COULOMB ELECTROSTATICS */
293 velec = _fjsp_mul_v2r8(qq12,rinv12);
294 felec = _fjsp_mul_v2r8(velec,rinvsq12);
296 /* Update potential sum for this i atom from the interaction with this j atom. */
297 velecsum = _fjsp_add_v2r8(velecsum,velec);
301 /* Update vectorial force */
302 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
303 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
304 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
306 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
307 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
308 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 /* COULOMB ELECTROSTATICS */
315 velec = _fjsp_mul_v2r8(qq13,rinv13);
316 felec = _fjsp_mul_v2r8(velec,rinvsq13);
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 velecsum = _fjsp_add_v2r8(velecsum,velec);
323 /* Update vectorial force */
324 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
325 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
326 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
328 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
329 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
330 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 /* COULOMB ELECTROSTATICS */
337 velec = _fjsp_mul_v2r8(qq21,rinv21);
338 felec = _fjsp_mul_v2r8(velec,rinvsq21);
340 /* Update potential sum for this i atom from the interaction with this j atom. */
341 velecsum = _fjsp_add_v2r8(velecsum,velec);
345 /* Update vectorial force */
346 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
347 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
348 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
350 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
351 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
352 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
354 /**************************
355 * CALCULATE INTERACTIONS *
356 **************************/
358 /* COULOMB ELECTROSTATICS */
359 velec = _fjsp_mul_v2r8(qq22,rinv22);
360 felec = _fjsp_mul_v2r8(velec,rinvsq22);
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 velecsum = _fjsp_add_v2r8(velecsum,velec);
367 /* Update vectorial force */
368 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
369 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
370 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
372 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
373 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
374 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
376 /**************************
377 * CALCULATE INTERACTIONS *
378 **************************/
380 /* COULOMB ELECTROSTATICS */
381 velec = _fjsp_mul_v2r8(qq23,rinv23);
382 felec = _fjsp_mul_v2r8(velec,rinvsq23);
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velecsum = _fjsp_add_v2r8(velecsum,velec);
389 /* Update vectorial force */
390 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
391 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
392 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
394 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
395 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
396 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
398 /**************************
399 * CALCULATE INTERACTIONS *
400 **************************/
402 /* COULOMB ELECTROSTATICS */
403 velec = _fjsp_mul_v2r8(qq31,rinv31);
404 felec = _fjsp_mul_v2r8(velec,rinvsq31);
406 /* Update potential sum for this i atom from the interaction with this j atom. */
407 velecsum = _fjsp_add_v2r8(velecsum,velec);
411 /* Update vectorial force */
412 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
413 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
414 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
416 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
417 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
418 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
420 /**************************
421 * CALCULATE INTERACTIONS *
422 **************************/
424 /* COULOMB ELECTROSTATICS */
425 velec = _fjsp_mul_v2r8(qq32,rinv32);
426 felec = _fjsp_mul_v2r8(velec,rinvsq32);
428 /* Update potential sum for this i atom from the interaction with this j atom. */
429 velecsum = _fjsp_add_v2r8(velecsum,velec);
433 /* Update vectorial force */
434 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
435 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
436 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
438 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
439 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
440 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
442 /**************************
443 * CALCULATE INTERACTIONS *
444 **************************/
446 /* COULOMB ELECTROSTATICS */
447 velec = _fjsp_mul_v2r8(qq33,rinv33);
448 felec = _fjsp_mul_v2r8(velec,rinvsq33);
450 /* Update potential sum for this i atom from the interaction with this j atom. */
451 velecsum = _fjsp_add_v2r8(velecsum,velec);
455 /* Update vectorial force */
456 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
457 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
458 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
460 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
461 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
462 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
464 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);
466 /* Inner loop uses 279 flops */
473 j_coord_offsetA = DIM*jnrA;
475 /* load j atom coordinates */
476 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
477 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
479 /* Calculate displacement vector */
480 dx11 = _fjsp_sub_v2r8(ix1,jx1);
481 dy11 = _fjsp_sub_v2r8(iy1,jy1);
482 dz11 = _fjsp_sub_v2r8(iz1,jz1);
483 dx12 = _fjsp_sub_v2r8(ix1,jx2);
484 dy12 = _fjsp_sub_v2r8(iy1,jy2);
485 dz12 = _fjsp_sub_v2r8(iz1,jz2);
486 dx13 = _fjsp_sub_v2r8(ix1,jx3);
487 dy13 = _fjsp_sub_v2r8(iy1,jy3);
488 dz13 = _fjsp_sub_v2r8(iz1,jz3);
489 dx21 = _fjsp_sub_v2r8(ix2,jx1);
490 dy21 = _fjsp_sub_v2r8(iy2,jy1);
491 dz21 = _fjsp_sub_v2r8(iz2,jz1);
492 dx22 = _fjsp_sub_v2r8(ix2,jx2);
493 dy22 = _fjsp_sub_v2r8(iy2,jy2);
494 dz22 = _fjsp_sub_v2r8(iz2,jz2);
495 dx23 = _fjsp_sub_v2r8(ix2,jx3);
496 dy23 = _fjsp_sub_v2r8(iy2,jy3);
497 dz23 = _fjsp_sub_v2r8(iz2,jz3);
498 dx31 = _fjsp_sub_v2r8(ix3,jx1);
499 dy31 = _fjsp_sub_v2r8(iy3,jy1);
500 dz31 = _fjsp_sub_v2r8(iz3,jz1);
501 dx32 = _fjsp_sub_v2r8(ix3,jx2);
502 dy32 = _fjsp_sub_v2r8(iy3,jy2);
503 dz32 = _fjsp_sub_v2r8(iz3,jz2);
504 dx33 = _fjsp_sub_v2r8(ix3,jx3);
505 dy33 = _fjsp_sub_v2r8(iy3,jy3);
506 dz33 = _fjsp_sub_v2r8(iz3,jz3);
508 /* Calculate squared distance and things based on it */
509 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
510 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
511 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
512 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
513 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
514 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
515 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
516 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
517 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
519 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
520 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
521 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
522 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
523 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
524 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
525 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
526 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
527 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
529 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
530 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
531 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
532 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
533 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
534 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
535 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
536 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
537 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
539 fjx1 = _fjsp_setzero_v2r8();
540 fjy1 = _fjsp_setzero_v2r8();
541 fjz1 = _fjsp_setzero_v2r8();
542 fjx2 = _fjsp_setzero_v2r8();
543 fjy2 = _fjsp_setzero_v2r8();
544 fjz2 = _fjsp_setzero_v2r8();
545 fjx3 = _fjsp_setzero_v2r8();
546 fjy3 = _fjsp_setzero_v2r8();
547 fjz3 = _fjsp_setzero_v2r8();
549 /**************************
550 * CALCULATE INTERACTIONS *
551 **************************/
553 /* COULOMB ELECTROSTATICS */
554 velec = _fjsp_mul_v2r8(qq11,rinv11);
555 felec = _fjsp_mul_v2r8(velec,rinvsq11);
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
559 velecsum = _fjsp_add_v2r8(velecsum,velec);
563 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
565 /* Update vectorial force */
566 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
567 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
568 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
570 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
571 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
572 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
574 /**************************
575 * CALCULATE INTERACTIONS *
576 **************************/
578 /* COULOMB ELECTROSTATICS */
579 velec = _fjsp_mul_v2r8(qq12,rinv12);
580 felec = _fjsp_mul_v2r8(velec,rinvsq12);
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
584 velecsum = _fjsp_add_v2r8(velecsum,velec);
588 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
590 /* Update vectorial force */
591 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
592 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
593 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
595 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
596 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
597 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
599 /**************************
600 * CALCULATE INTERACTIONS *
601 **************************/
603 /* COULOMB ELECTROSTATICS */
604 velec = _fjsp_mul_v2r8(qq13,rinv13);
605 felec = _fjsp_mul_v2r8(velec,rinvsq13);
607 /* Update potential sum for this i atom from the interaction with this j atom. */
608 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
609 velecsum = _fjsp_add_v2r8(velecsum,velec);
613 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
615 /* Update vectorial force */
616 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
617 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
618 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
620 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
621 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
622 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
624 /**************************
625 * CALCULATE INTERACTIONS *
626 **************************/
628 /* COULOMB ELECTROSTATICS */
629 velec = _fjsp_mul_v2r8(qq21,rinv21);
630 felec = _fjsp_mul_v2r8(velec,rinvsq21);
632 /* Update potential sum for this i atom from the interaction with this j atom. */
633 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
634 velecsum = _fjsp_add_v2r8(velecsum,velec);
638 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
640 /* Update vectorial force */
641 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
642 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
643 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
645 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
646 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
647 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
649 /**************************
650 * CALCULATE INTERACTIONS *
651 **************************/
653 /* COULOMB ELECTROSTATICS */
654 velec = _fjsp_mul_v2r8(qq22,rinv22);
655 felec = _fjsp_mul_v2r8(velec,rinvsq22);
657 /* Update potential sum for this i atom from the interaction with this j atom. */
658 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
659 velecsum = _fjsp_add_v2r8(velecsum,velec);
663 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
665 /* Update vectorial force */
666 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
667 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
668 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
670 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
671 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
672 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
674 /**************************
675 * CALCULATE INTERACTIONS *
676 **************************/
678 /* COULOMB ELECTROSTATICS */
679 velec = _fjsp_mul_v2r8(qq23,rinv23);
680 felec = _fjsp_mul_v2r8(velec,rinvsq23);
682 /* Update potential sum for this i atom from the interaction with this j atom. */
683 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
684 velecsum = _fjsp_add_v2r8(velecsum,velec);
688 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
690 /* Update vectorial force */
691 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
692 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
693 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
695 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
696 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
697 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
699 /**************************
700 * CALCULATE INTERACTIONS *
701 **************************/
703 /* COULOMB ELECTROSTATICS */
704 velec = _fjsp_mul_v2r8(qq31,rinv31);
705 felec = _fjsp_mul_v2r8(velec,rinvsq31);
707 /* Update potential sum for this i atom from the interaction with this j atom. */
708 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
709 velecsum = _fjsp_add_v2r8(velecsum,velec);
713 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
715 /* Update vectorial force */
716 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
717 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
718 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
720 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
721 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
722 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
724 /**************************
725 * CALCULATE INTERACTIONS *
726 **************************/
728 /* COULOMB ELECTROSTATICS */
729 velec = _fjsp_mul_v2r8(qq32,rinv32);
730 felec = _fjsp_mul_v2r8(velec,rinvsq32);
732 /* Update potential sum for this i atom from the interaction with this j atom. */
733 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
734 velecsum = _fjsp_add_v2r8(velecsum,velec);
738 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
740 /* Update vectorial force */
741 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
742 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
743 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
745 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
746 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
747 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
749 /**************************
750 * CALCULATE INTERACTIONS *
751 **************************/
753 /* COULOMB ELECTROSTATICS */
754 velec = _fjsp_mul_v2r8(qq33,rinv33);
755 felec = _fjsp_mul_v2r8(velec,rinvsq33);
757 /* Update potential sum for this i atom from the interaction with this j atom. */
758 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
759 velecsum = _fjsp_add_v2r8(velecsum,velec);
763 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
765 /* Update vectorial force */
766 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
767 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
768 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
770 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
771 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
772 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
774 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
776 /* Inner loop uses 279 flops */
779 /* End of innermost loop */
781 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
782 f+i_coord_offset+DIM,fshift+i_shift_offset);
785 /* Update potential energies */
786 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
788 /* Increment number of inner iterations */
789 inneriter += j_index_end - j_index_start;
791 /* Outer loop uses 19 flops */
794 /* Increment number of outer iterations */
797 /* Update outer/inner flops */
799 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*279);
802 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
803 * Electrostatics interaction: Coulomb
804 * VdW interaction: None
805 * Geometry: Water4-Water4
806 * Calculate force/pot: Force
809 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
810 (t_nblist * gmx_restrict nlist,
811 rvec * gmx_restrict xx,
812 rvec * gmx_restrict ff,
813 t_forcerec * gmx_restrict fr,
814 t_mdatoms * gmx_restrict mdatoms,
815 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
816 t_nrnb * gmx_restrict nrnb)
818 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
819 * just 0 for non-waters.
820 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
821 * jnr indices corresponding to data put in the four positions in the SIMD register.
823 int i_shift_offset,i_coord_offset,outeriter,inneriter;
824 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
826 int j_coord_offsetA,j_coord_offsetB;
827 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
829 real *shiftvec,*fshift,*x,*f;
830 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
832 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
834 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
836 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
837 int vdwjidx1A,vdwjidx1B;
838 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
839 int vdwjidx2A,vdwjidx2B;
840 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
841 int vdwjidx3A,vdwjidx3B;
842 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
843 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
844 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
845 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
846 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
847 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
848 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
849 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
850 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
851 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
852 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
855 _fjsp_v2r8 dummy_mask,cutoff_mask;
856 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
857 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
858 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
865 jindex = nlist->jindex;
867 shiftidx = nlist->shift;
869 shiftvec = fr->shift_vec[0];
870 fshift = fr->fshift[0];
871 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
872 charge = mdatoms->chargeA;
874 /* Setup water-specific parameters */
875 inr = nlist->iinr[0];
876 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
877 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
878 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
880 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
881 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
882 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
883 qq11 = _fjsp_mul_v2r8(iq1,jq1);
884 qq12 = _fjsp_mul_v2r8(iq1,jq2);
885 qq13 = _fjsp_mul_v2r8(iq1,jq3);
886 qq21 = _fjsp_mul_v2r8(iq2,jq1);
887 qq22 = _fjsp_mul_v2r8(iq2,jq2);
888 qq23 = _fjsp_mul_v2r8(iq2,jq3);
889 qq31 = _fjsp_mul_v2r8(iq3,jq1);
890 qq32 = _fjsp_mul_v2r8(iq3,jq2);
891 qq33 = _fjsp_mul_v2r8(iq3,jq3);
893 /* Avoid stupid compiler warnings */
901 /* Start outer loop over neighborlists */
902 for(iidx=0; iidx<nri; iidx++)
904 /* Load shift vector for this list */
905 i_shift_offset = DIM*shiftidx[iidx];
907 /* Load limits for loop over neighbors */
908 j_index_start = jindex[iidx];
909 j_index_end = jindex[iidx+1];
911 /* Get outer coordinate index */
913 i_coord_offset = DIM*inr;
915 /* Load i particle coords and add shift vector */
916 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
917 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
919 fix1 = _fjsp_setzero_v2r8();
920 fiy1 = _fjsp_setzero_v2r8();
921 fiz1 = _fjsp_setzero_v2r8();
922 fix2 = _fjsp_setzero_v2r8();
923 fiy2 = _fjsp_setzero_v2r8();
924 fiz2 = _fjsp_setzero_v2r8();
925 fix3 = _fjsp_setzero_v2r8();
926 fiy3 = _fjsp_setzero_v2r8();
927 fiz3 = _fjsp_setzero_v2r8();
929 /* Start inner kernel loop */
930 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
933 /* Get j neighbor index, and coordinate index */
936 j_coord_offsetA = DIM*jnrA;
937 j_coord_offsetB = DIM*jnrB;
939 /* load j atom coordinates */
940 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
941 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
943 /* Calculate displacement vector */
944 dx11 = _fjsp_sub_v2r8(ix1,jx1);
945 dy11 = _fjsp_sub_v2r8(iy1,jy1);
946 dz11 = _fjsp_sub_v2r8(iz1,jz1);
947 dx12 = _fjsp_sub_v2r8(ix1,jx2);
948 dy12 = _fjsp_sub_v2r8(iy1,jy2);
949 dz12 = _fjsp_sub_v2r8(iz1,jz2);
950 dx13 = _fjsp_sub_v2r8(ix1,jx3);
951 dy13 = _fjsp_sub_v2r8(iy1,jy3);
952 dz13 = _fjsp_sub_v2r8(iz1,jz3);
953 dx21 = _fjsp_sub_v2r8(ix2,jx1);
954 dy21 = _fjsp_sub_v2r8(iy2,jy1);
955 dz21 = _fjsp_sub_v2r8(iz2,jz1);
956 dx22 = _fjsp_sub_v2r8(ix2,jx2);
957 dy22 = _fjsp_sub_v2r8(iy2,jy2);
958 dz22 = _fjsp_sub_v2r8(iz2,jz2);
959 dx23 = _fjsp_sub_v2r8(ix2,jx3);
960 dy23 = _fjsp_sub_v2r8(iy2,jy3);
961 dz23 = _fjsp_sub_v2r8(iz2,jz3);
962 dx31 = _fjsp_sub_v2r8(ix3,jx1);
963 dy31 = _fjsp_sub_v2r8(iy3,jy1);
964 dz31 = _fjsp_sub_v2r8(iz3,jz1);
965 dx32 = _fjsp_sub_v2r8(ix3,jx2);
966 dy32 = _fjsp_sub_v2r8(iy3,jy2);
967 dz32 = _fjsp_sub_v2r8(iz3,jz2);
968 dx33 = _fjsp_sub_v2r8(ix3,jx3);
969 dy33 = _fjsp_sub_v2r8(iy3,jy3);
970 dz33 = _fjsp_sub_v2r8(iz3,jz3);
972 /* Calculate squared distance and things based on it */
973 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
974 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
975 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
976 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
977 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
978 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
979 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
980 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
981 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
983 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
984 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
985 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
986 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
987 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
988 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
989 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
990 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
991 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
993 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
994 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
995 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
996 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
997 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
998 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
999 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1000 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1001 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1003 fjx1 = _fjsp_setzero_v2r8();
1004 fjy1 = _fjsp_setzero_v2r8();
1005 fjz1 = _fjsp_setzero_v2r8();
1006 fjx2 = _fjsp_setzero_v2r8();
1007 fjy2 = _fjsp_setzero_v2r8();
1008 fjz2 = _fjsp_setzero_v2r8();
1009 fjx3 = _fjsp_setzero_v2r8();
1010 fjy3 = _fjsp_setzero_v2r8();
1011 fjz3 = _fjsp_setzero_v2r8();
1013 /**************************
1014 * CALCULATE INTERACTIONS *
1015 **************************/
1017 /* COULOMB ELECTROSTATICS */
1018 velec = _fjsp_mul_v2r8(qq11,rinv11);
1019 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1023 /* Update vectorial force */
1024 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1025 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1026 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1028 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1029 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1030 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1032 /**************************
1033 * CALCULATE INTERACTIONS *
1034 **************************/
1036 /* COULOMB ELECTROSTATICS */
1037 velec = _fjsp_mul_v2r8(qq12,rinv12);
1038 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1042 /* Update vectorial force */
1043 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1044 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1045 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1047 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1048 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1049 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1051 /**************************
1052 * CALCULATE INTERACTIONS *
1053 **************************/
1055 /* COULOMB ELECTROSTATICS */
1056 velec = _fjsp_mul_v2r8(qq13,rinv13);
1057 felec = _fjsp_mul_v2r8(velec,rinvsq13);
1061 /* Update vectorial force */
1062 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1063 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1064 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1066 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1067 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1068 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 /* COULOMB ELECTROSTATICS */
1075 velec = _fjsp_mul_v2r8(qq21,rinv21);
1076 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1080 /* Update vectorial force */
1081 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1082 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1083 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1085 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1086 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1087 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1089 /**************************
1090 * CALCULATE INTERACTIONS *
1091 **************************/
1093 /* COULOMB ELECTROSTATICS */
1094 velec = _fjsp_mul_v2r8(qq22,rinv22);
1095 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1099 /* Update vectorial force */
1100 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1101 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1102 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1104 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1105 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1106 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1108 /**************************
1109 * CALCULATE INTERACTIONS *
1110 **************************/
1112 /* COULOMB ELECTROSTATICS */
1113 velec = _fjsp_mul_v2r8(qq23,rinv23);
1114 felec = _fjsp_mul_v2r8(velec,rinvsq23);
1118 /* Update vectorial force */
1119 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1120 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1121 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1123 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1124 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1125 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1127 /**************************
1128 * CALCULATE INTERACTIONS *
1129 **************************/
1131 /* COULOMB ELECTROSTATICS */
1132 velec = _fjsp_mul_v2r8(qq31,rinv31);
1133 felec = _fjsp_mul_v2r8(velec,rinvsq31);
1137 /* Update vectorial force */
1138 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1139 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1140 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1142 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1143 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1144 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1150 /* COULOMB ELECTROSTATICS */
1151 velec = _fjsp_mul_v2r8(qq32,rinv32);
1152 felec = _fjsp_mul_v2r8(velec,rinvsq32);
1156 /* Update vectorial force */
1157 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1158 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1159 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1161 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1162 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1163 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1165 /**************************
1166 * CALCULATE INTERACTIONS *
1167 **************************/
1169 /* COULOMB ELECTROSTATICS */
1170 velec = _fjsp_mul_v2r8(qq33,rinv33);
1171 felec = _fjsp_mul_v2r8(velec,rinvsq33);
1175 /* Update vectorial force */
1176 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1177 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1178 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1180 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1181 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1182 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1184 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);
1186 /* Inner loop uses 270 flops */
1189 if(jidx<j_index_end)
1193 j_coord_offsetA = DIM*jnrA;
1195 /* load j atom coordinates */
1196 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
1197 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1199 /* Calculate displacement vector */
1200 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1201 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1202 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1203 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1204 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1205 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1206 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1207 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1208 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1209 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1210 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1211 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1212 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1213 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1214 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1215 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1216 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1217 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1218 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1219 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1220 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1221 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1222 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1223 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1224 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1225 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1226 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1228 /* Calculate squared distance and things based on it */
1229 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1230 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1231 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1232 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1233 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1234 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1235 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1236 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1237 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1239 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1240 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1241 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1242 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1243 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1244 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1245 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1246 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1247 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1249 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1250 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1251 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1252 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1253 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1254 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1255 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1256 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1257 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1259 fjx1 = _fjsp_setzero_v2r8();
1260 fjy1 = _fjsp_setzero_v2r8();
1261 fjz1 = _fjsp_setzero_v2r8();
1262 fjx2 = _fjsp_setzero_v2r8();
1263 fjy2 = _fjsp_setzero_v2r8();
1264 fjz2 = _fjsp_setzero_v2r8();
1265 fjx3 = _fjsp_setzero_v2r8();
1266 fjy3 = _fjsp_setzero_v2r8();
1267 fjz3 = _fjsp_setzero_v2r8();
1269 /**************************
1270 * CALCULATE INTERACTIONS *
1271 **************************/
1273 /* COULOMB ELECTROSTATICS */
1274 velec = _fjsp_mul_v2r8(qq11,rinv11);
1275 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1279 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1281 /* Update vectorial force */
1282 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1283 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1284 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1286 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1287 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1288 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1290 /**************************
1291 * CALCULATE INTERACTIONS *
1292 **************************/
1294 /* COULOMB ELECTROSTATICS */
1295 velec = _fjsp_mul_v2r8(qq12,rinv12);
1296 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1300 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1302 /* Update vectorial force */
1303 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1304 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1305 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1307 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1308 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1309 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1311 /**************************
1312 * CALCULATE INTERACTIONS *
1313 **************************/
1315 /* COULOMB ELECTROSTATICS */
1316 velec = _fjsp_mul_v2r8(qq13,rinv13);
1317 felec = _fjsp_mul_v2r8(velec,rinvsq13);
1321 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1323 /* Update vectorial force */
1324 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1325 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1326 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1328 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1329 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1330 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1332 /**************************
1333 * CALCULATE INTERACTIONS *
1334 **************************/
1336 /* COULOMB ELECTROSTATICS */
1337 velec = _fjsp_mul_v2r8(qq21,rinv21);
1338 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1342 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1344 /* Update vectorial force */
1345 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1346 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1347 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1349 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1350 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1351 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1353 /**************************
1354 * CALCULATE INTERACTIONS *
1355 **************************/
1357 /* COULOMB ELECTROSTATICS */
1358 velec = _fjsp_mul_v2r8(qq22,rinv22);
1359 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1363 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1365 /* Update vectorial force */
1366 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1367 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1368 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1370 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1371 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1372 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1374 /**************************
1375 * CALCULATE INTERACTIONS *
1376 **************************/
1378 /* COULOMB ELECTROSTATICS */
1379 velec = _fjsp_mul_v2r8(qq23,rinv23);
1380 felec = _fjsp_mul_v2r8(velec,rinvsq23);
1384 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1386 /* Update vectorial force */
1387 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1388 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1389 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1391 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1392 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1393 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1395 /**************************
1396 * CALCULATE INTERACTIONS *
1397 **************************/
1399 /* COULOMB ELECTROSTATICS */
1400 velec = _fjsp_mul_v2r8(qq31,rinv31);
1401 felec = _fjsp_mul_v2r8(velec,rinvsq31);
1405 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1407 /* Update vectorial force */
1408 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1409 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1410 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1412 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1413 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1414 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1416 /**************************
1417 * CALCULATE INTERACTIONS *
1418 **************************/
1420 /* COULOMB ELECTROSTATICS */
1421 velec = _fjsp_mul_v2r8(qq32,rinv32);
1422 felec = _fjsp_mul_v2r8(velec,rinvsq32);
1426 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1428 /* Update vectorial force */
1429 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1430 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1431 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1433 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1434 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1435 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1437 /**************************
1438 * CALCULATE INTERACTIONS *
1439 **************************/
1441 /* COULOMB ELECTROSTATICS */
1442 velec = _fjsp_mul_v2r8(qq33,rinv33);
1443 felec = _fjsp_mul_v2r8(velec,rinvsq33);
1447 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1449 /* Update vectorial force */
1450 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1451 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1452 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1454 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1455 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1456 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1458 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1460 /* Inner loop uses 270 flops */
1463 /* End of innermost loop */
1465 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1466 f+i_coord_offset+DIM,fshift+i_shift_offset);
1468 /* Increment number of inner iterations */
1469 inneriter += j_index_end - j_index_start;
1471 /* Outer loop uses 18 flops */
1474 /* Increment number of outer iterations */
1477 /* Update outer/inner flops */
1479 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);