2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
5 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 * and including many others, as listed in the AUTHORS file in the
7 * top-level source directory and at http://www.gromacs.org.
9 * GROMACS is free software; you can redistribute it and/or
10 * modify it under the terms of the GNU Lesser General Public License
11 * as published by the Free Software Foundation; either version 2.1
12 * of the License, or (at your option) any later version.
14 * GROMACS is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 * Lesser General Public License for more details.
19 * You should have received a copy of the GNU Lesser General Public
20 * License along with GROMACS; if not, see
21 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
26 * control is crucial - bugs must be traceable. We will be happy to
27 * consider code for inclusion in the official distribution, but
28 * derived work must not be called official GROMACS. Details are found
29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
32 * To help us fund GROMACS development, we humbly ask that you cite
33 * the research papers on the package. Check out http://www.gromacs.org.
36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "kernelutil_sparc64_hpc_ace_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: Coulomb
52 * VdW interaction: None
53 * Geometry: Water4-Water4
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCoul_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;
122 /* Setup water-specific parameters */
123 inr = nlist->iinr[0];
124 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
125 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
126 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
128 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
129 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
130 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
131 qq11 = _fjsp_mul_v2r8(iq1,jq1);
132 qq12 = _fjsp_mul_v2r8(iq1,jq2);
133 qq13 = _fjsp_mul_v2r8(iq1,jq3);
134 qq21 = _fjsp_mul_v2r8(iq2,jq1);
135 qq22 = _fjsp_mul_v2r8(iq2,jq2);
136 qq23 = _fjsp_mul_v2r8(iq2,jq3);
137 qq31 = _fjsp_mul_v2r8(iq3,jq1);
138 qq32 = _fjsp_mul_v2r8(iq3,jq2);
139 qq33 = _fjsp_mul_v2r8(iq3,jq3);
141 /* Avoid stupid compiler warnings */
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
165 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
167 fix1 = _fjsp_setzero_v2r8();
168 fiy1 = _fjsp_setzero_v2r8();
169 fiz1 = _fjsp_setzero_v2r8();
170 fix2 = _fjsp_setzero_v2r8();
171 fiy2 = _fjsp_setzero_v2r8();
172 fiz2 = _fjsp_setzero_v2r8();
173 fix3 = _fjsp_setzero_v2r8();
174 fiy3 = _fjsp_setzero_v2r8();
175 fiz3 = _fjsp_setzero_v2r8();
177 /* Reset potential sums */
178 velecsum = _fjsp_setzero_v2r8();
180 /* Start inner kernel loop */
181 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
184 /* Get j neighbor index, and coordinate index */
187 j_coord_offsetA = DIM*jnrA;
188 j_coord_offsetB = DIM*jnrB;
190 /* load j atom coordinates */
191 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
192 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
194 /* Calculate displacement vector */
195 dx11 = _fjsp_sub_v2r8(ix1,jx1);
196 dy11 = _fjsp_sub_v2r8(iy1,jy1);
197 dz11 = _fjsp_sub_v2r8(iz1,jz1);
198 dx12 = _fjsp_sub_v2r8(ix1,jx2);
199 dy12 = _fjsp_sub_v2r8(iy1,jy2);
200 dz12 = _fjsp_sub_v2r8(iz1,jz2);
201 dx13 = _fjsp_sub_v2r8(ix1,jx3);
202 dy13 = _fjsp_sub_v2r8(iy1,jy3);
203 dz13 = _fjsp_sub_v2r8(iz1,jz3);
204 dx21 = _fjsp_sub_v2r8(ix2,jx1);
205 dy21 = _fjsp_sub_v2r8(iy2,jy1);
206 dz21 = _fjsp_sub_v2r8(iz2,jz1);
207 dx22 = _fjsp_sub_v2r8(ix2,jx2);
208 dy22 = _fjsp_sub_v2r8(iy2,jy2);
209 dz22 = _fjsp_sub_v2r8(iz2,jz2);
210 dx23 = _fjsp_sub_v2r8(ix2,jx3);
211 dy23 = _fjsp_sub_v2r8(iy2,jy3);
212 dz23 = _fjsp_sub_v2r8(iz2,jz3);
213 dx31 = _fjsp_sub_v2r8(ix3,jx1);
214 dy31 = _fjsp_sub_v2r8(iy3,jy1);
215 dz31 = _fjsp_sub_v2r8(iz3,jz1);
216 dx32 = _fjsp_sub_v2r8(ix3,jx2);
217 dy32 = _fjsp_sub_v2r8(iy3,jy2);
218 dz32 = _fjsp_sub_v2r8(iz3,jz2);
219 dx33 = _fjsp_sub_v2r8(ix3,jx3);
220 dy33 = _fjsp_sub_v2r8(iy3,jy3);
221 dz33 = _fjsp_sub_v2r8(iz3,jz3);
223 /* Calculate squared distance and things based on it */
224 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
225 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
226 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
227 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
228 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
229 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
230 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
231 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
232 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
234 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
235 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
236 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
237 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
238 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
239 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
240 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
241 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
242 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
244 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
245 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
246 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
247 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
248 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
249 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
250 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
251 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
252 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
254 fjx1 = _fjsp_setzero_v2r8();
255 fjy1 = _fjsp_setzero_v2r8();
256 fjz1 = _fjsp_setzero_v2r8();
257 fjx2 = _fjsp_setzero_v2r8();
258 fjy2 = _fjsp_setzero_v2r8();
259 fjz2 = _fjsp_setzero_v2r8();
260 fjx3 = _fjsp_setzero_v2r8();
261 fjy3 = _fjsp_setzero_v2r8();
262 fjz3 = _fjsp_setzero_v2r8();
264 /**************************
265 * CALCULATE INTERACTIONS *
266 **************************/
268 /* COULOMB ELECTROSTATICS */
269 velec = _fjsp_mul_v2r8(qq11,rinv11);
270 felec = _fjsp_mul_v2r8(velec,rinvsq11);
272 /* Update potential sum for this i atom from the interaction with this j atom. */
273 velecsum = _fjsp_add_v2r8(velecsum,velec);
277 /* Update vectorial force */
278 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
279 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
280 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
282 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
283 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
284 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 /* COULOMB ELECTROSTATICS */
291 velec = _fjsp_mul_v2r8(qq12,rinv12);
292 felec = _fjsp_mul_v2r8(velec,rinvsq12);
294 /* Update potential sum for this i atom from the interaction with this j atom. */
295 velecsum = _fjsp_add_v2r8(velecsum,velec);
299 /* Update vectorial force */
300 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
301 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
302 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
304 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
305 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
306 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
308 /**************************
309 * CALCULATE INTERACTIONS *
310 **************************/
312 /* COULOMB ELECTROSTATICS */
313 velec = _fjsp_mul_v2r8(qq13,rinv13);
314 felec = _fjsp_mul_v2r8(velec,rinvsq13);
316 /* Update potential sum for this i atom from the interaction with this j atom. */
317 velecsum = _fjsp_add_v2r8(velecsum,velec);
321 /* Update vectorial force */
322 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
323 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
324 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
326 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
327 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
328 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
330 /**************************
331 * CALCULATE INTERACTIONS *
332 **************************/
334 /* COULOMB ELECTROSTATICS */
335 velec = _fjsp_mul_v2r8(qq21,rinv21);
336 felec = _fjsp_mul_v2r8(velec,rinvsq21);
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velecsum = _fjsp_add_v2r8(velecsum,velec);
343 /* Update vectorial force */
344 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
345 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
346 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
348 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
349 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
350 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
356 /* COULOMB ELECTROSTATICS */
357 velec = _fjsp_mul_v2r8(qq22,rinv22);
358 felec = _fjsp_mul_v2r8(velec,rinvsq22);
360 /* Update potential sum for this i atom from the interaction with this j atom. */
361 velecsum = _fjsp_add_v2r8(velecsum,velec);
365 /* Update vectorial force */
366 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
367 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
368 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
370 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
371 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
372 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
374 /**************************
375 * CALCULATE INTERACTIONS *
376 **************************/
378 /* COULOMB ELECTROSTATICS */
379 velec = _fjsp_mul_v2r8(qq23,rinv23);
380 felec = _fjsp_mul_v2r8(velec,rinvsq23);
382 /* Update potential sum for this i atom from the interaction with this j atom. */
383 velecsum = _fjsp_add_v2r8(velecsum,velec);
387 /* Update vectorial force */
388 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
389 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
390 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
392 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
393 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
394 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
396 /**************************
397 * CALCULATE INTERACTIONS *
398 **************************/
400 /* COULOMB ELECTROSTATICS */
401 velec = _fjsp_mul_v2r8(qq31,rinv31);
402 felec = _fjsp_mul_v2r8(velec,rinvsq31);
404 /* Update potential sum for this i atom from the interaction with this j atom. */
405 velecsum = _fjsp_add_v2r8(velecsum,velec);
409 /* Update vectorial force */
410 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
411 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
412 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
414 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
415 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
416 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
418 /**************************
419 * CALCULATE INTERACTIONS *
420 **************************/
422 /* COULOMB ELECTROSTATICS */
423 velec = _fjsp_mul_v2r8(qq32,rinv32);
424 felec = _fjsp_mul_v2r8(velec,rinvsq32);
426 /* Update potential sum for this i atom from the interaction with this j atom. */
427 velecsum = _fjsp_add_v2r8(velecsum,velec);
431 /* Update vectorial force */
432 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
433 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
434 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
436 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
437 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
438 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
440 /**************************
441 * CALCULATE INTERACTIONS *
442 **************************/
444 /* COULOMB ELECTROSTATICS */
445 velec = _fjsp_mul_v2r8(qq33,rinv33);
446 felec = _fjsp_mul_v2r8(velec,rinvsq33);
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velecsum = _fjsp_add_v2r8(velecsum,velec);
453 /* Update vectorial force */
454 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
455 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
456 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
458 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
459 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
460 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
462 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);
464 /* Inner loop uses 279 flops */
471 j_coord_offsetA = DIM*jnrA;
473 /* load j atom coordinates */
474 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
475 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
477 /* Calculate displacement vector */
478 dx11 = _fjsp_sub_v2r8(ix1,jx1);
479 dy11 = _fjsp_sub_v2r8(iy1,jy1);
480 dz11 = _fjsp_sub_v2r8(iz1,jz1);
481 dx12 = _fjsp_sub_v2r8(ix1,jx2);
482 dy12 = _fjsp_sub_v2r8(iy1,jy2);
483 dz12 = _fjsp_sub_v2r8(iz1,jz2);
484 dx13 = _fjsp_sub_v2r8(ix1,jx3);
485 dy13 = _fjsp_sub_v2r8(iy1,jy3);
486 dz13 = _fjsp_sub_v2r8(iz1,jz3);
487 dx21 = _fjsp_sub_v2r8(ix2,jx1);
488 dy21 = _fjsp_sub_v2r8(iy2,jy1);
489 dz21 = _fjsp_sub_v2r8(iz2,jz1);
490 dx22 = _fjsp_sub_v2r8(ix2,jx2);
491 dy22 = _fjsp_sub_v2r8(iy2,jy2);
492 dz22 = _fjsp_sub_v2r8(iz2,jz2);
493 dx23 = _fjsp_sub_v2r8(ix2,jx3);
494 dy23 = _fjsp_sub_v2r8(iy2,jy3);
495 dz23 = _fjsp_sub_v2r8(iz2,jz3);
496 dx31 = _fjsp_sub_v2r8(ix3,jx1);
497 dy31 = _fjsp_sub_v2r8(iy3,jy1);
498 dz31 = _fjsp_sub_v2r8(iz3,jz1);
499 dx32 = _fjsp_sub_v2r8(ix3,jx2);
500 dy32 = _fjsp_sub_v2r8(iy3,jy2);
501 dz32 = _fjsp_sub_v2r8(iz3,jz2);
502 dx33 = _fjsp_sub_v2r8(ix3,jx3);
503 dy33 = _fjsp_sub_v2r8(iy3,jy3);
504 dz33 = _fjsp_sub_v2r8(iz3,jz3);
506 /* Calculate squared distance and things based on it */
507 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
508 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
509 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
510 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
511 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
512 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
513 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
514 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
515 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
517 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
518 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
519 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
520 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
521 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
522 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
523 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
524 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
525 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
527 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
528 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
529 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
530 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
531 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
532 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
533 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
534 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
535 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
537 fjx1 = _fjsp_setzero_v2r8();
538 fjy1 = _fjsp_setzero_v2r8();
539 fjz1 = _fjsp_setzero_v2r8();
540 fjx2 = _fjsp_setzero_v2r8();
541 fjy2 = _fjsp_setzero_v2r8();
542 fjz2 = _fjsp_setzero_v2r8();
543 fjx3 = _fjsp_setzero_v2r8();
544 fjy3 = _fjsp_setzero_v2r8();
545 fjz3 = _fjsp_setzero_v2r8();
547 /**************************
548 * CALCULATE INTERACTIONS *
549 **************************/
551 /* COULOMB ELECTROSTATICS */
552 velec = _fjsp_mul_v2r8(qq11,rinv11);
553 felec = _fjsp_mul_v2r8(velec,rinvsq11);
555 /* Update potential sum for this i atom from the interaction with this j atom. */
556 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
557 velecsum = _fjsp_add_v2r8(velecsum,velec);
561 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
563 /* Update vectorial force */
564 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
565 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
566 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
568 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
569 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
570 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
572 /**************************
573 * CALCULATE INTERACTIONS *
574 **************************/
576 /* COULOMB ELECTROSTATICS */
577 velec = _fjsp_mul_v2r8(qq12,rinv12);
578 felec = _fjsp_mul_v2r8(velec,rinvsq12);
580 /* Update potential sum for this i atom from the interaction with this j atom. */
581 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
582 velecsum = _fjsp_add_v2r8(velecsum,velec);
586 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
588 /* Update vectorial force */
589 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
590 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
591 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
593 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
594 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
595 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
597 /**************************
598 * CALCULATE INTERACTIONS *
599 **************************/
601 /* COULOMB ELECTROSTATICS */
602 velec = _fjsp_mul_v2r8(qq13,rinv13);
603 felec = _fjsp_mul_v2r8(velec,rinvsq13);
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
607 velecsum = _fjsp_add_v2r8(velecsum,velec);
611 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
613 /* Update vectorial force */
614 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
615 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
616 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
618 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
619 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
620 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
622 /**************************
623 * CALCULATE INTERACTIONS *
624 **************************/
626 /* COULOMB ELECTROSTATICS */
627 velec = _fjsp_mul_v2r8(qq21,rinv21);
628 felec = _fjsp_mul_v2r8(velec,rinvsq21);
630 /* Update potential sum for this i atom from the interaction with this j atom. */
631 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
632 velecsum = _fjsp_add_v2r8(velecsum,velec);
636 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
638 /* Update vectorial force */
639 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
640 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
641 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
643 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
644 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
645 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
647 /**************************
648 * CALCULATE INTERACTIONS *
649 **************************/
651 /* COULOMB ELECTROSTATICS */
652 velec = _fjsp_mul_v2r8(qq22,rinv22);
653 felec = _fjsp_mul_v2r8(velec,rinvsq22);
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
657 velecsum = _fjsp_add_v2r8(velecsum,velec);
661 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
663 /* Update vectorial force */
664 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
665 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
666 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
668 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
669 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
670 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
672 /**************************
673 * CALCULATE INTERACTIONS *
674 **************************/
676 /* COULOMB ELECTROSTATICS */
677 velec = _fjsp_mul_v2r8(qq23,rinv23);
678 felec = _fjsp_mul_v2r8(velec,rinvsq23);
680 /* Update potential sum for this i atom from the interaction with this j atom. */
681 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
682 velecsum = _fjsp_add_v2r8(velecsum,velec);
686 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
688 /* Update vectorial force */
689 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
690 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
691 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
693 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
694 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
695 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
697 /**************************
698 * CALCULATE INTERACTIONS *
699 **************************/
701 /* COULOMB ELECTROSTATICS */
702 velec = _fjsp_mul_v2r8(qq31,rinv31);
703 felec = _fjsp_mul_v2r8(velec,rinvsq31);
705 /* Update potential sum for this i atom from the interaction with this j atom. */
706 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
707 velecsum = _fjsp_add_v2r8(velecsum,velec);
711 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
713 /* Update vectorial force */
714 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
715 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
716 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
718 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
719 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
720 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
722 /**************************
723 * CALCULATE INTERACTIONS *
724 **************************/
726 /* COULOMB ELECTROSTATICS */
727 velec = _fjsp_mul_v2r8(qq32,rinv32);
728 felec = _fjsp_mul_v2r8(velec,rinvsq32);
730 /* Update potential sum for this i atom from the interaction with this j atom. */
731 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
732 velecsum = _fjsp_add_v2r8(velecsum,velec);
736 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
738 /* Update vectorial force */
739 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
740 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
741 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
743 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
744 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
745 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
747 /**************************
748 * CALCULATE INTERACTIONS *
749 **************************/
751 /* COULOMB ELECTROSTATICS */
752 velec = _fjsp_mul_v2r8(qq33,rinv33);
753 felec = _fjsp_mul_v2r8(velec,rinvsq33);
755 /* Update potential sum for this i atom from the interaction with this j atom. */
756 velec = _fjsp_unpacklo_v2r8(velec,_fjsp_setzero_v2r8());
757 velecsum = _fjsp_add_v2r8(velecsum,velec);
761 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
763 /* Update vectorial force */
764 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
765 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
766 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
768 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
769 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
770 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
772 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
774 /* Inner loop uses 279 flops */
777 /* End of innermost loop */
779 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
780 f+i_coord_offset+DIM,fshift+i_shift_offset);
783 /* Update potential energies */
784 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
786 /* Increment number of inner iterations */
787 inneriter += j_index_end - j_index_start;
789 /* Outer loop uses 19 flops */
792 /* Increment number of outer iterations */
795 /* Update outer/inner flops */
797 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*279);
800 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
801 * Electrostatics interaction: Coulomb
802 * VdW interaction: None
803 * Geometry: Water4-Water4
804 * Calculate force/pot: Force
807 nb_kernel_ElecCoul_VdwNone_GeomW4W4_F_sparc64_hpc_ace_double
808 (t_nblist * gmx_restrict nlist,
809 rvec * gmx_restrict xx,
810 rvec * gmx_restrict ff,
811 t_forcerec * gmx_restrict fr,
812 t_mdatoms * gmx_restrict mdatoms,
813 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
814 t_nrnb * gmx_restrict nrnb)
816 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
817 * just 0 for non-waters.
818 * Suffixes A,B refer to j loop unrolling done with double precision SIMD, e.g. for the two different
819 * jnr indices corresponding to data put in the four positions in the SIMD register.
821 int i_shift_offset,i_coord_offset,outeriter,inneriter;
822 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
824 int j_coord_offsetA,j_coord_offsetB;
825 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
827 real *shiftvec,*fshift,*x,*f;
828 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
830 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
832 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
834 _fjsp_v2r8 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
835 int vdwjidx1A,vdwjidx1B;
836 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
837 int vdwjidx2A,vdwjidx2B;
838 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
839 int vdwjidx3A,vdwjidx3B;
840 _fjsp_v2r8 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
841 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
842 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
843 _fjsp_v2r8 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
844 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
845 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
846 _fjsp_v2r8 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
847 _fjsp_v2r8 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
848 _fjsp_v2r8 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
849 _fjsp_v2r8 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
850 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
853 _fjsp_v2r8 dummy_mask,cutoff_mask;
854 _fjsp_v2r8 one = gmx_fjsp_set1_v2r8(1.0);
855 _fjsp_v2r8 two = gmx_fjsp_set1_v2r8(2.0);
856 union { _fjsp_v2r8 simd; long long int i[2]; } vfconv,gbconv,ewconv;
863 jindex = nlist->jindex;
865 shiftidx = nlist->shift;
867 shiftvec = fr->shift_vec[0];
868 fshift = fr->fshift[0];
869 facel = gmx_fjsp_set1_v2r8(fr->epsfac);
870 charge = mdatoms->chargeA;
872 /* Setup water-specific parameters */
873 inr = nlist->iinr[0];
874 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
875 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
876 iq3 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+3]));
878 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
879 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
880 jq3 = gmx_fjsp_set1_v2r8(charge[inr+3]);
881 qq11 = _fjsp_mul_v2r8(iq1,jq1);
882 qq12 = _fjsp_mul_v2r8(iq1,jq2);
883 qq13 = _fjsp_mul_v2r8(iq1,jq3);
884 qq21 = _fjsp_mul_v2r8(iq2,jq1);
885 qq22 = _fjsp_mul_v2r8(iq2,jq2);
886 qq23 = _fjsp_mul_v2r8(iq2,jq3);
887 qq31 = _fjsp_mul_v2r8(iq3,jq1);
888 qq32 = _fjsp_mul_v2r8(iq3,jq2);
889 qq33 = _fjsp_mul_v2r8(iq3,jq3);
891 /* Avoid stupid compiler warnings */
899 /* Start outer loop over neighborlists */
900 for(iidx=0; iidx<nri; iidx++)
902 /* Load shift vector for this list */
903 i_shift_offset = DIM*shiftidx[iidx];
905 /* Load limits for loop over neighbors */
906 j_index_start = jindex[iidx];
907 j_index_end = jindex[iidx+1];
909 /* Get outer coordinate index */
911 i_coord_offset = DIM*inr;
913 /* Load i particle coords and add shift vector */
914 gmx_fjsp_load_shift_and_3rvec_broadcast_v2r8(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
915 &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
917 fix1 = _fjsp_setzero_v2r8();
918 fiy1 = _fjsp_setzero_v2r8();
919 fiz1 = _fjsp_setzero_v2r8();
920 fix2 = _fjsp_setzero_v2r8();
921 fiy2 = _fjsp_setzero_v2r8();
922 fiz2 = _fjsp_setzero_v2r8();
923 fix3 = _fjsp_setzero_v2r8();
924 fiy3 = _fjsp_setzero_v2r8();
925 fiz3 = _fjsp_setzero_v2r8();
927 /* Start inner kernel loop */
928 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
931 /* Get j neighbor index, and coordinate index */
934 j_coord_offsetA = DIM*jnrA;
935 j_coord_offsetB = DIM*jnrB;
937 /* load j atom coordinates */
938 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
939 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
941 /* Calculate displacement vector */
942 dx11 = _fjsp_sub_v2r8(ix1,jx1);
943 dy11 = _fjsp_sub_v2r8(iy1,jy1);
944 dz11 = _fjsp_sub_v2r8(iz1,jz1);
945 dx12 = _fjsp_sub_v2r8(ix1,jx2);
946 dy12 = _fjsp_sub_v2r8(iy1,jy2);
947 dz12 = _fjsp_sub_v2r8(iz1,jz2);
948 dx13 = _fjsp_sub_v2r8(ix1,jx3);
949 dy13 = _fjsp_sub_v2r8(iy1,jy3);
950 dz13 = _fjsp_sub_v2r8(iz1,jz3);
951 dx21 = _fjsp_sub_v2r8(ix2,jx1);
952 dy21 = _fjsp_sub_v2r8(iy2,jy1);
953 dz21 = _fjsp_sub_v2r8(iz2,jz1);
954 dx22 = _fjsp_sub_v2r8(ix2,jx2);
955 dy22 = _fjsp_sub_v2r8(iy2,jy2);
956 dz22 = _fjsp_sub_v2r8(iz2,jz2);
957 dx23 = _fjsp_sub_v2r8(ix2,jx3);
958 dy23 = _fjsp_sub_v2r8(iy2,jy3);
959 dz23 = _fjsp_sub_v2r8(iz2,jz3);
960 dx31 = _fjsp_sub_v2r8(ix3,jx1);
961 dy31 = _fjsp_sub_v2r8(iy3,jy1);
962 dz31 = _fjsp_sub_v2r8(iz3,jz1);
963 dx32 = _fjsp_sub_v2r8(ix3,jx2);
964 dy32 = _fjsp_sub_v2r8(iy3,jy2);
965 dz32 = _fjsp_sub_v2r8(iz3,jz2);
966 dx33 = _fjsp_sub_v2r8(ix3,jx3);
967 dy33 = _fjsp_sub_v2r8(iy3,jy3);
968 dz33 = _fjsp_sub_v2r8(iz3,jz3);
970 /* Calculate squared distance and things based on it */
971 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
972 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
973 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
974 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
975 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
976 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
977 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
978 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
979 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
981 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
982 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
983 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
984 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
985 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
986 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
987 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
988 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
989 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
991 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
992 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
993 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
994 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
995 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
996 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
997 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
998 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
999 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1001 fjx1 = _fjsp_setzero_v2r8();
1002 fjy1 = _fjsp_setzero_v2r8();
1003 fjz1 = _fjsp_setzero_v2r8();
1004 fjx2 = _fjsp_setzero_v2r8();
1005 fjy2 = _fjsp_setzero_v2r8();
1006 fjz2 = _fjsp_setzero_v2r8();
1007 fjx3 = _fjsp_setzero_v2r8();
1008 fjy3 = _fjsp_setzero_v2r8();
1009 fjz3 = _fjsp_setzero_v2r8();
1011 /**************************
1012 * CALCULATE INTERACTIONS *
1013 **************************/
1015 /* COULOMB ELECTROSTATICS */
1016 velec = _fjsp_mul_v2r8(qq11,rinv11);
1017 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1021 /* Update vectorial force */
1022 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1023 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1024 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1026 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1027 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1028 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1034 /* COULOMB ELECTROSTATICS */
1035 velec = _fjsp_mul_v2r8(qq12,rinv12);
1036 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1040 /* Update vectorial force */
1041 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1042 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1043 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1045 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1046 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1047 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1049 /**************************
1050 * CALCULATE INTERACTIONS *
1051 **************************/
1053 /* COULOMB ELECTROSTATICS */
1054 velec = _fjsp_mul_v2r8(qq13,rinv13);
1055 felec = _fjsp_mul_v2r8(velec,rinvsq13);
1059 /* Update vectorial force */
1060 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1061 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1062 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1064 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1065 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1066 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1068 /**************************
1069 * CALCULATE INTERACTIONS *
1070 **************************/
1072 /* COULOMB ELECTROSTATICS */
1073 velec = _fjsp_mul_v2r8(qq21,rinv21);
1074 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1078 /* Update vectorial force */
1079 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1080 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1081 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1083 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1084 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1085 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1087 /**************************
1088 * CALCULATE INTERACTIONS *
1089 **************************/
1091 /* COULOMB ELECTROSTATICS */
1092 velec = _fjsp_mul_v2r8(qq22,rinv22);
1093 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1097 /* Update vectorial force */
1098 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1099 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1100 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1102 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1103 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1104 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1106 /**************************
1107 * CALCULATE INTERACTIONS *
1108 **************************/
1110 /* COULOMB ELECTROSTATICS */
1111 velec = _fjsp_mul_v2r8(qq23,rinv23);
1112 felec = _fjsp_mul_v2r8(velec,rinvsq23);
1116 /* Update vectorial force */
1117 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1118 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1119 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1121 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1122 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1123 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1125 /**************************
1126 * CALCULATE INTERACTIONS *
1127 **************************/
1129 /* COULOMB ELECTROSTATICS */
1130 velec = _fjsp_mul_v2r8(qq31,rinv31);
1131 felec = _fjsp_mul_v2r8(velec,rinvsq31);
1135 /* Update vectorial force */
1136 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1137 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1138 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1140 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1141 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1142 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1144 /**************************
1145 * CALCULATE INTERACTIONS *
1146 **************************/
1148 /* COULOMB ELECTROSTATICS */
1149 velec = _fjsp_mul_v2r8(qq32,rinv32);
1150 felec = _fjsp_mul_v2r8(velec,rinvsq32);
1154 /* Update vectorial force */
1155 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1156 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1157 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1159 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1160 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1161 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1163 /**************************
1164 * CALCULATE INTERACTIONS *
1165 **************************/
1167 /* COULOMB ELECTROSTATICS */
1168 velec = _fjsp_mul_v2r8(qq33,rinv33);
1169 felec = _fjsp_mul_v2r8(velec,rinvsq33);
1173 /* Update vectorial force */
1174 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1175 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1176 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1178 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1179 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1180 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1182 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);
1184 /* Inner loop uses 270 flops */
1187 if(jidx<j_index_end)
1191 j_coord_offsetA = DIM*jnrA;
1193 /* load j atom coordinates */
1194 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA+DIM,
1195 &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1197 /* Calculate displacement vector */
1198 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1199 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1200 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1201 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1202 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1203 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1204 dx13 = _fjsp_sub_v2r8(ix1,jx3);
1205 dy13 = _fjsp_sub_v2r8(iy1,jy3);
1206 dz13 = _fjsp_sub_v2r8(iz1,jz3);
1207 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1208 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1209 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1210 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1211 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1212 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1213 dx23 = _fjsp_sub_v2r8(ix2,jx3);
1214 dy23 = _fjsp_sub_v2r8(iy2,jy3);
1215 dz23 = _fjsp_sub_v2r8(iz2,jz3);
1216 dx31 = _fjsp_sub_v2r8(ix3,jx1);
1217 dy31 = _fjsp_sub_v2r8(iy3,jy1);
1218 dz31 = _fjsp_sub_v2r8(iz3,jz1);
1219 dx32 = _fjsp_sub_v2r8(ix3,jx2);
1220 dy32 = _fjsp_sub_v2r8(iy3,jy2);
1221 dz32 = _fjsp_sub_v2r8(iz3,jz2);
1222 dx33 = _fjsp_sub_v2r8(ix3,jx3);
1223 dy33 = _fjsp_sub_v2r8(iy3,jy3);
1224 dz33 = _fjsp_sub_v2r8(iz3,jz3);
1226 /* Calculate squared distance and things based on it */
1227 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1228 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1229 rsq13 = gmx_fjsp_calc_rsq_v2r8(dx13,dy13,dz13);
1230 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1231 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1232 rsq23 = gmx_fjsp_calc_rsq_v2r8(dx23,dy23,dz23);
1233 rsq31 = gmx_fjsp_calc_rsq_v2r8(dx31,dy31,dz31);
1234 rsq32 = gmx_fjsp_calc_rsq_v2r8(dx32,dy32,dz32);
1235 rsq33 = gmx_fjsp_calc_rsq_v2r8(dx33,dy33,dz33);
1237 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1238 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1239 rinv13 = gmx_fjsp_invsqrt_v2r8(rsq13);
1240 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1241 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1242 rinv23 = gmx_fjsp_invsqrt_v2r8(rsq23);
1243 rinv31 = gmx_fjsp_invsqrt_v2r8(rsq31);
1244 rinv32 = gmx_fjsp_invsqrt_v2r8(rsq32);
1245 rinv33 = gmx_fjsp_invsqrt_v2r8(rsq33);
1247 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1248 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1249 rinvsq13 = _fjsp_mul_v2r8(rinv13,rinv13);
1250 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1251 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1252 rinvsq23 = _fjsp_mul_v2r8(rinv23,rinv23);
1253 rinvsq31 = _fjsp_mul_v2r8(rinv31,rinv31);
1254 rinvsq32 = _fjsp_mul_v2r8(rinv32,rinv32);
1255 rinvsq33 = _fjsp_mul_v2r8(rinv33,rinv33);
1257 fjx1 = _fjsp_setzero_v2r8();
1258 fjy1 = _fjsp_setzero_v2r8();
1259 fjz1 = _fjsp_setzero_v2r8();
1260 fjx2 = _fjsp_setzero_v2r8();
1261 fjy2 = _fjsp_setzero_v2r8();
1262 fjz2 = _fjsp_setzero_v2r8();
1263 fjx3 = _fjsp_setzero_v2r8();
1264 fjy3 = _fjsp_setzero_v2r8();
1265 fjz3 = _fjsp_setzero_v2r8();
1267 /**************************
1268 * CALCULATE INTERACTIONS *
1269 **************************/
1271 /* COULOMB ELECTROSTATICS */
1272 velec = _fjsp_mul_v2r8(qq11,rinv11);
1273 felec = _fjsp_mul_v2r8(velec,rinvsq11);
1277 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1279 /* Update vectorial force */
1280 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1281 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1282 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1284 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1285 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1286 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1292 /* COULOMB ELECTROSTATICS */
1293 velec = _fjsp_mul_v2r8(qq12,rinv12);
1294 felec = _fjsp_mul_v2r8(velec,rinvsq12);
1298 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1300 /* Update vectorial force */
1301 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1302 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1303 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1305 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1306 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1307 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1309 /**************************
1310 * CALCULATE INTERACTIONS *
1311 **************************/
1313 /* COULOMB ELECTROSTATICS */
1314 velec = _fjsp_mul_v2r8(qq13,rinv13);
1315 felec = _fjsp_mul_v2r8(velec,rinvsq13);
1319 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1321 /* Update vectorial force */
1322 fix1 = _fjsp_madd_v2r8(dx13,fscal,fix1);
1323 fiy1 = _fjsp_madd_v2r8(dy13,fscal,fiy1);
1324 fiz1 = _fjsp_madd_v2r8(dz13,fscal,fiz1);
1326 fjx3 = _fjsp_madd_v2r8(dx13,fscal,fjx3);
1327 fjy3 = _fjsp_madd_v2r8(dy13,fscal,fjy3);
1328 fjz3 = _fjsp_madd_v2r8(dz13,fscal,fjz3);
1330 /**************************
1331 * CALCULATE INTERACTIONS *
1332 **************************/
1334 /* COULOMB ELECTROSTATICS */
1335 velec = _fjsp_mul_v2r8(qq21,rinv21);
1336 felec = _fjsp_mul_v2r8(velec,rinvsq21);
1340 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1342 /* Update vectorial force */
1343 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1344 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1345 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1347 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1348 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1349 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1351 /**************************
1352 * CALCULATE INTERACTIONS *
1353 **************************/
1355 /* COULOMB ELECTROSTATICS */
1356 velec = _fjsp_mul_v2r8(qq22,rinv22);
1357 felec = _fjsp_mul_v2r8(velec,rinvsq22);
1361 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1363 /* Update vectorial force */
1364 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1365 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1366 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1368 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1369 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1370 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1372 /**************************
1373 * CALCULATE INTERACTIONS *
1374 **************************/
1376 /* COULOMB ELECTROSTATICS */
1377 velec = _fjsp_mul_v2r8(qq23,rinv23);
1378 felec = _fjsp_mul_v2r8(velec,rinvsq23);
1382 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1384 /* Update vectorial force */
1385 fix2 = _fjsp_madd_v2r8(dx23,fscal,fix2);
1386 fiy2 = _fjsp_madd_v2r8(dy23,fscal,fiy2);
1387 fiz2 = _fjsp_madd_v2r8(dz23,fscal,fiz2);
1389 fjx3 = _fjsp_madd_v2r8(dx23,fscal,fjx3);
1390 fjy3 = _fjsp_madd_v2r8(dy23,fscal,fjy3);
1391 fjz3 = _fjsp_madd_v2r8(dz23,fscal,fjz3);
1393 /**************************
1394 * CALCULATE INTERACTIONS *
1395 **************************/
1397 /* COULOMB ELECTROSTATICS */
1398 velec = _fjsp_mul_v2r8(qq31,rinv31);
1399 felec = _fjsp_mul_v2r8(velec,rinvsq31);
1403 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1405 /* Update vectorial force */
1406 fix3 = _fjsp_madd_v2r8(dx31,fscal,fix3);
1407 fiy3 = _fjsp_madd_v2r8(dy31,fscal,fiy3);
1408 fiz3 = _fjsp_madd_v2r8(dz31,fscal,fiz3);
1410 fjx1 = _fjsp_madd_v2r8(dx31,fscal,fjx1);
1411 fjy1 = _fjsp_madd_v2r8(dy31,fscal,fjy1);
1412 fjz1 = _fjsp_madd_v2r8(dz31,fscal,fjz1);
1414 /**************************
1415 * CALCULATE INTERACTIONS *
1416 **************************/
1418 /* COULOMB ELECTROSTATICS */
1419 velec = _fjsp_mul_v2r8(qq32,rinv32);
1420 felec = _fjsp_mul_v2r8(velec,rinvsq32);
1424 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1426 /* Update vectorial force */
1427 fix3 = _fjsp_madd_v2r8(dx32,fscal,fix3);
1428 fiy3 = _fjsp_madd_v2r8(dy32,fscal,fiy3);
1429 fiz3 = _fjsp_madd_v2r8(dz32,fscal,fiz3);
1431 fjx2 = _fjsp_madd_v2r8(dx32,fscal,fjx2);
1432 fjy2 = _fjsp_madd_v2r8(dy32,fscal,fjy2);
1433 fjz2 = _fjsp_madd_v2r8(dz32,fscal,fjz2);
1435 /**************************
1436 * CALCULATE INTERACTIONS *
1437 **************************/
1439 /* COULOMB ELECTROSTATICS */
1440 velec = _fjsp_mul_v2r8(qq33,rinv33);
1441 felec = _fjsp_mul_v2r8(velec,rinvsq33);
1445 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1447 /* Update vectorial force */
1448 fix3 = _fjsp_madd_v2r8(dx33,fscal,fix3);
1449 fiy3 = _fjsp_madd_v2r8(dy33,fscal,fiy3);
1450 fiz3 = _fjsp_madd_v2r8(dz33,fscal,fiz3);
1452 fjx3 = _fjsp_madd_v2r8(dx33,fscal,fjx3);
1453 fjy3 = _fjsp_madd_v2r8(dy33,fscal,fjy3);
1454 fjz3 = _fjsp_madd_v2r8(dz33,fscal,fjz3);
1456 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1458 /* Inner loop uses 270 flops */
1461 /* End of innermost loop */
1463 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1464 f+i_coord_offset+DIM,fshift+i_shift_offset);
1466 /* Increment number of inner iterations */
1467 inneriter += j_index_end - j_index_start;
1469 /* Outer loop uses 18 flops */
1472 /* Increment number of outer iterations */
1475 /* Update outer/inner flops */
1477 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);