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Remove nb-parameters from t_forcerec
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_sparc64_hpc_ace_double / nb_kernel_ElecRFCut_VdwNone_GeomW3W3_sparc64_hpc_ace_double.c
blob9a1ab04a06563a6aa49322c31279815d56ddaa9f
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
4 * Copyright (c) 2012,2013,2014,2015,2017, 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.
8 *
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.
13 *
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.
18 *
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.
23 *
24 * If you want to redistribute modifications to GROMACS, please
25 * consider that scientific software is very special. Version
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27 * consider code for inclusion in the official distribution, but
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29 * in the README & COPYING files - if they are missing, get the
30 * official version at http://www.gromacs.org.
31 *
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.
34 */
35 /*
36 * Note: this file was generated by the GROMACS sparc64_hpc_ace_double kernel generator.
37 */
38 #include "gmxpre.h"
39
40 #include "config.h"
41
42 #include <math.h>
43
44 #include "../nb_kernel.h"
45 #include "gromacs/gmxlib/nrnb.h"
46
47 #include "kernelutil_sparc64_hpc_ace_double.h"
48
49 /*
50 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sparc64_hpc_ace_double
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: None
53 * Geometry: Water3-Water3
54 * Calculate force/pot: PotentialAndForce
55 */
56 void
57 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sparc64_hpc_ace_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct 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)
65 {
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.
70 */
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
73 int jnrA,jnrB;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
76 real rcutoff_scalar;
77 real *shiftvec,*fshift,*x,*f;
78 _fjsp_v2r8 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
79 int vdwioffset0;
80 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
81 int vdwioffset1;
82 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
83 int vdwioffset2;
84 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
85 int vdwjidx0A,vdwjidx0B;
86 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
87 int vdwjidx1A,vdwjidx1B;
88 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
89 int vdwjidx2A,vdwjidx2B;
90 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
91 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
92 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
93 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
94 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
95 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
96 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
97 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
98 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
99 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
100 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
101 real *charge;
102 _fjsp_v2r8 itab_tmp;
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;
107
108 x = xx[0];
109 f = ff[0];
110
111 nri = nlist->nri;
112 iinr = nlist->iinr;
113 jindex = nlist->jindex;
114 jjnr = nlist->jjnr;
115 shiftidx = nlist->shift;
116 gid = nlist->gid;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = gmx_fjsp_set1_v2r8(fr->ic->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);
124
125 /* Setup water-specific parameters */
126 inr = nlist->iinr[0];
127 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
128 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
129 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
130
131 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
132 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
133 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
134 qq00 = _fjsp_mul_v2r8(iq0,jq0);
135 qq01 = _fjsp_mul_v2r8(iq0,jq1);
136 qq02 = _fjsp_mul_v2r8(iq0,jq2);
137 qq10 = _fjsp_mul_v2r8(iq1,jq0);
138 qq11 = _fjsp_mul_v2r8(iq1,jq1);
139 qq12 = _fjsp_mul_v2r8(iq1,jq2);
140 qq20 = _fjsp_mul_v2r8(iq2,jq0);
141 qq21 = _fjsp_mul_v2r8(iq2,jq1);
142 qq22 = _fjsp_mul_v2r8(iq2,jq2);
143
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->ic->rcoulomb;
146 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
147 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
148
149 /* Avoid stupid compiler warnings */
150 jnrA = jnrB = 0;
151 j_coord_offsetA = 0;
152 j_coord_offsetB = 0;
153
154 outeriter = 0;
155 inneriter = 0;
156
157 /* Start outer loop over neighborlists */
158 for(iidx=0; iidx<nri; iidx++)
159 {
160 /* Load shift vector for this list */
161 i_shift_offset = DIM*shiftidx[iidx];
162
163 /* Load limits for loop over neighbors */
164 j_index_start = jindex[iidx];
165 j_index_end = jindex[iidx+1];
166
167 /* Get outer coordinate index */
168 inr = iinr[iidx];
169 i_coord_offset = DIM*inr;
170
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,
173 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
174
175 fix0 = _fjsp_setzero_v2r8();
176 fiy0 = _fjsp_setzero_v2r8();
177 fiz0 = _fjsp_setzero_v2r8();
178 fix1 = _fjsp_setzero_v2r8();
179 fiy1 = _fjsp_setzero_v2r8();
180 fiz1 = _fjsp_setzero_v2r8();
181 fix2 = _fjsp_setzero_v2r8();
182 fiy2 = _fjsp_setzero_v2r8();
183 fiz2 = _fjsp_setzero_v2r8();
184
185 /* Reset potential sums */
186 velecsum = _fjsp_setzero_v2r8();
187
188 /* Start inner kernel loop */
189 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
190 {
191
192 /* Get j neighbor index, and coordinate index */
193 jnrA = jjnr[jidx];
194 jnrB = jjnr[jidx+1];
195 j_coord_offsetA = DIM*jnrA;
196 j_coord_offsetB = DIM*jnrB;
197
198 /* load j atom coordinates */
199 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
200 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
201
202 /* Calculate displacement vector */
203 dx00 = _fjsp_sub_v2r8(ix0,jx0);
204 dy00 = _fjsp_sub_v2r8(iy0,jy0);
205 dz00 = _fjsp_sub_v2r8(iz0,jz0);
206 dx01 = _fjsp_sub_v2r8(ix0,jx1);
207 dy01 = _fjsp_sub_v2r8(iy0,jy1);
208 dz01 = _fjsp_sub_v2r8(iz0,jz1);
209 dx02 = _fjsp_sub_v2r8(ix0,jx2);
210 dy02 = _fjsp_sub_v2r8(iy0,jy2);
211 dz02 = _fjsp_sub_v2r8(iz0,jz2);
212 dx10 = _fjsp_sub_v2r8(ix1,jx0);
213 dy10 = _fjsp_sub_v2r8(iy1,jy0);
214 dz10 = _fjsp_sub_v2r8(iz1,jz0);
215 dx11 = _fjsp_sub_v2r8(ix1,jx1);
216 dy11 = _fjsp_sub_v2r8(iy1,jy1);
217 dz11 = _fjsp_sub_v2r8(iz1,jz1);
218 dx12 = _fjsp_sub_v2r8(ix1,jx2);
219 dy12 = _fjsp_sub_v2r8(iy1,jy2);
220 dz12 = _fjsp_sub_v2r8(iz1,jz2);
221 dx20 = _fjsp_sub_v2r8(ix2,jx0);
222 dy20 = _fjsp_sub_v2r8(iy2,jy0);
223 dz20 = _fjsp_sub_v2r8(iz2,jz0);
224 dx21 = _fjsp_sub_v2r8(ix2,jx1);
225 dy21 = _fjsp_sub_v2r8(iy2,jy1);
226 dz21 = _fjsp_sub_v2r8(iz2,jz1);
227 dx22 = _fjsp_sub_v2r8(ix2,jx2);
228 dy22 = _fjsp_sub_v2r8(iy2,jy2);
229 dz22 = _fjsp_sub_v2r8(iz2,jz2);
230
231 /* Calculate squared distance and things based on it */
232 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
233 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
234 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
235 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
236 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
237 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
238 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
239 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
240 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
241
242 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
243 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
244 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
245 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
246 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
247 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
248 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
249 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
250 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
251
252 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
253 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
254 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
255 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
256 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
257 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
258 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
259 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
260 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
261
262 fjx0 = _fjsp_setzero_v2r8();
263 fjy0 = _fjsp_setzero_v2r8();
264 fjz0 = _fjsp_setzero_v2r8();
265 fjx1 = _fjsp_setzero_v2r8();
266 fjy1 = _fjsp_setzero_v2r8();
267 fjz1 = _fjsp_setzero_v2r8();
268 fjx2 = _fjsp_setzero_v2r8();
269 fjy2 = _fjsp_setzero_v2r8();
270 fjz2 = _fjsp_setzero_v2r8();
271
272 /**************************
273 * CALCULATE INTERACTIONS *
274 **************************/
275
276 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
277 {
278
279 /* REACTION-FIELD ELECTROSTATICS */
280 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
281 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
282
283 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
284
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);
288
289 fscal = felec;
290
291 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
292
293 /* Update vectorial force */
294 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
295 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
296 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
297
298 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
299 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
300 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
301
302 }
303
304 /**************************
305 * CALCULATE INTERACTIONS *
306 **************************/
307
308 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
309 {
310
311 /* REACTION-FIELD ELECTROSTATICS */
312 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
313 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
314
315 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
316
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);
320
321 fscal = felec;
322
323 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
324
325 /* Update vectorial force */
326 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
327 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
328 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
329
330 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
331 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
332 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
333
334 }
335
336 /**************************
337 * CALCULATE INTERACTIONS *
338 **************************/
339
340 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
341 {
342
343 /* REACTION-FIELD ELECTROSTATICS */
344 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
345 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
346
347 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
348
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);
352
353 fscal = felec;
354
355 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
356
357 /* Update vectorial force */
358 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
359 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
360 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
361
362 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
363 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
364 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
365
366 }
367
368 /**************************
369 * CALCULATE INTERACTIONS *
370 **************************/
371
372 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
373 {
374
375 /* REACTION-FIELD ELECTROSTATICS */
376 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
377 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
378
379 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
380
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);
384
385 fscal = felec;
386
387 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
388
389 /* Update vectorial force */
390 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
391 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
392 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
393
394 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
395 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
396 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
397
398 }
399
400 /**************************
401 * CALCULATE INTERACTIONS *
402 **************************/
403
404 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
405 {
406
407 /* REACTION-FIELD ELECTROSTATICS */
408 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
409 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
410
411 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
412
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);
416
417 fscal = felec;
418
419 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
420
421 /* Update vectorial force */
422 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
423 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
424 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
425
426 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
427 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
428 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
429
430 }
431
432 /**************************
433 * CALCULATE INTERACTIONS *
434 **************************/
435
436 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
437 {
438
439 /* REACTION-FIELD ELECTROSTATICS */
440 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
441 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
442
443 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
444
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);
448
449 fscal = felec;
450
451 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
452
453 /* Update vectorial force */
454 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
455 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
456 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
457
458 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
459 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
460 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
461
462 }
463
464 /**************************
465 * CALCULATE INTERACTIONS *
466 **************************/
467
468 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
469 {
470
471 /* REACTION-FIELD ELECTROSTATICS */
472 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
473 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
474
475 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
476
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);
480
481 fscal = felec;
482
483 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
484
485 /* Update vectorial force */
486 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
487 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
488 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
489
490 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
491 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
492 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
493
494 }
495
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
499
500 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
501 {
502
503 /* REACTION-FIELD ELECTROSTATICS */
504 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
505 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
506
507 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
508
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);
512
513 fscal = felec;
514
515 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
516
517 /* Update vectorial force */
518 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
519 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
520 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
521
522 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
523 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
524 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
525
526 }
527
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
531
532 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
533 {
534
535 /* REACTION-FIELD ELECTROSTATICS */
536 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
537 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
538
539 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
540
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);
544
545 fscal = felec;
546
547 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
548
549 /* Update vectorial force */
550 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
551 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
552 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
553
554 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
555 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
556 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
557
558 }
559
560 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
561
562 /* Inner loop uses 351 flops */
563 }
564
565 if(jidx<j_index_end)
566 {
567
568 jnrA = jjnr[jidx];
569 j_coord_offsetA = DIM*jnrA;
570
571 /* load j atom coordinates */
572 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
573 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
574
575 /* Calculate displacement vector */
576 dx00 = _fjsp_sub_v2r8(ix0,jx0);
577 dy00 = _fjsp_sub_v2r8(iy0,jy0);
578 dz00 = _fjsp_sub_v2r8(iz0,jz0);
579 dx01 = _fjsp_sub_v2r8(ix0,jx1);
580 dy01 = _fjsp_sub_v2r8(iy0,jy1);
581 dz01 = _fjsp_sub_v2r8(iz0,jz1);
582 dx02 = _fjsp_sub_v2r8(ix0,jx2);
583 dy02 = _fjsp_sub_v2r8(iy0,jy2);
584 dz02 = _fjsp_sub_v2r8(iz0,jz2);
585 dx10 = _fjsp_sub_v2r8(ix1,jx0);
586 dy10 = _fjsp_sub_v2r8(iy1,jy0);
587 dz10 = _fjsp_sub_v2r8(iz1,jz0);
588 dx11 = _fjsp_sub_v2r8(ix1,jx1);
589 dy11 = _fjsp_sub_v2r8(iy1,jy1);
590 dz11 = _fjsp_sub_v2r8(iz1,jz1);
591 dx12 = _fjsp_sub_v2r8(ix1,jx2);
592 dy12 = _fjsp_sub_v2r8(iy1,jy2);
593 dz12 = _fjsp_sub_v2r8(iz1,jz2);
594 dx20 = _fjsp_sub_v2r8(ix2,jx0);
595 dy20 = _fjsp_sub_v2r8(iy2,jy0);
596 dz20 = _fjsp_sub_v2r8(iz2,jz0);
597 dx21 = _fjsp_sub_v2r8(ix2,jx1);
598 dy21 = _fjsp_sub_v2r8(iy2,jy1);
599 dz21 = _fjsp_sub_v2r8(iz2,jz1);
600 dx22 = _fjsp_sub_v2r8(ix2,jx2);
601 dy22 = _fjsp_sub_v2r8(iy2,jy2);
602 dz22 = _fjsp_sub_v2r8(iz2,jz2);
603
604 /* Calculate squared distance and things based on it */
605 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
606 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
607 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
608 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
609 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
610 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
611 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
612 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
613 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
614
615 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
616 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
617 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
618 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
619 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
620 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
621 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
622 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
623 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
624
625 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
626 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
627 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
628 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
629 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
630 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
631 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
632 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
633 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
634
635 fjx0 = _fjsp_setzero_v2r8();
636 fjy0 = _fjsp_setzero_v2r8();
637 fjz0 = _fjsp_setzero_v2r8();
638 fjx1 = _fjsp_setzero_v2r8();
639 fjy1 = _fjsp_setzero_v2r8();
640 fjz1 = _fjsp_setzero_v2r8();
641 fjx2 = _fjsp_setzero_v2r8();
642 fjy2 = _fjsp_setzero_v2r8();
643 fjz2 = _fjsp_setzero_v2r8();
644
645 /**************************
646 * CALCULATE INTERACTIONS *
647 **************************/
648
649 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
650 {
651
652 /* REACTION-FIELD ELECTROSTATICS */
653 velec = _fjsp_mul_v2r8(qq00,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq00,rinv00),crf));
654 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
655
656 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
657
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);
662
663 fscal = felec;
664
665 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
666
667 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
668
669 /* Update vectorial force */
670 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
671 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
672 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
673
674 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
675 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
676 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
677
678 }
679
680 /**************************
681 * CALCULATE INTERACTIONS *
682 **************************/
683
684 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
685 {
686
687 /* REACTION-FIELD ELECTROSTATICS */
688 velec = _fjsp_mul_v2r8(qq01,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq01,rinv01),crf));
689 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
690
691 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
692
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);
697
698 fscal = felec;
699
700 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
701
702 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
703
704 /* Update vectorial force */
705 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
706 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
707 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
708
709 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
710 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
711 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
712
713 }
714
715 /**************************
716 * CALCULATE INTERACTIONS *
717 **************************/
718
719 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
720 {
721
722 /* REACTION-FIELD ELECTROSTATICS */
723 velec = _fjsp_mul_v2r8(qq02,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq02,rinv02),crf));
724 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
725
726 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
727
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);
732
733 fscal = felec;
734
735 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
736
737 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
738
739 /* Update vectorial force */
740 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
741 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
742 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
743
744 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
745 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
746 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
747
748 }
749
750 /**************************
751 * CALCULATE INTERACTIONS *
752 **************************/
753
754 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
755 {
756
757 /* REACTION-FIELD ELECTROSTATICS */
758 velec = _fjsp_mul_v2r8(qq10,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq10,rinv10),crf));
759 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
760
761 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
762
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);
767
768 fscal = felec;
769
770 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
771
772 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
773
774 /* Update vectorial force */
775 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
776 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
777 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
778
779 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
780 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
781 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
782
783 }
784
785 /**************************
786 * CALCULATE INTERACTIONS *
787 **************************/
788
789 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
790 {
791
792 /* REACTION-FIELD ELECTROSTATICS */
793 velec = _fjsp_mul_v2r8(qq11,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq11,rinv11),crf));
794 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
795
796 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
797
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);
802
803 fscal = felec;
804
805 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
806
807 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
808
809 /* Update vectorial force */
810 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
811 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
812 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
813
814 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
815 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
816 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
817
818 }
819
820 /**************************
821 * CALCULATE INTERACTIONS *
822 **************************/
823
824 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
825 {
826
827 /* REACTION-FIELD ELECTROSTATICS */
828 velec = _fjsp_mul_v2r8(qq12,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq12,rinv12),crf));
829 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
830
831 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
832
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);
837
838 fscal = felec;
839
840 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
841
842 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
843
844 /* Update vectorial force */
845 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
846 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
847 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
848
849 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
850 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
851 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
852
853 }
854
855 /**************************
856 * CALCULATE INTERACTIONS *
857 **************************/
858
859 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
860 {
861
862 /* REACTION-FIELD ELECTROSTATICS */
863 velec = _fjsp_mul_v2r8(qq20,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq20,rinv20),crf));
864 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
865
866 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
867
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);
872
873 fscal = felec;
874
875 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
876
877 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
878
879 /* Update vectorial force */
880 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
881 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
882 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
883
884 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
885 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
886 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
887
888 }
889
890 /**************************
891 * CALCULATE INTERACTIONS *
892 **************************/
893
894 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
895 {
896
897 /* REACTION-FIELD ELECTROSTATICS */
898 velec = _fjsp_mul_v2r8(qq21,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq21,rinv21),crf));
899 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
900
901 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
902
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);
907
908 fscal = felec;
909
910 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
911
912 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
913
914 /* Update vectorial force */
915 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
916 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
917 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
918
919 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
920 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
921 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
922
923 }
924
925 /**************************
926 * CALCULATE INTERACTIONS *
927 **************************/
928
929 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
930 {
931
932 /* REACTION-FIELD ELECTROSTATICS */
933 velec = _fjsp_mul_v2r8(qq22,_fjsp_sub_v2r8(_fjsp_madd_v2r8(krf,rsq22,rinv22),crf));
934 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
935
936 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
937
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);
942
943 fscal = felec;
944
945 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
946
947 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
948
949 /* Update vectorial force */
950 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
951 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
952 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
953
954 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
955 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
956 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
957
958 }
959
960 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
961
962 /* Inner loop uses 351 flops */
963 }
964
965 /* End of innermost loop */
966
967 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
968 f+i_coord_offset,fshift+i_shift_offset);
969
970 ggid = gid[iidx];
971 /* Update potential energies */
972 gmx_fjsp_update_1pot_v2r8(velecsum,kernel_data->energygrp_elec+ggid);
973
974 /* Increment number of inner iterations */
975 inneriter += j_index_end - j_index_start;
976
977 /* Outer loop uses 19 flops */
978 }
979
980 /* Increment number of outer iterations */
981 outeriter += nri;
982
983 /* Update outer/inner flops */
984
985 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*351);
986 }
987 /*
988 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sparc64_hpc_ace_double
989 * Electrostatics interaction: ReactionField
990 * VdW interaction: None
991 * Geometry: Water3-Water3
992 * Calculate force/pot: Force
993 */
994 void
995 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sparc64_hpc_ace_double
996 (t_nblist * gmx_restrict nlist,
997 rvec * gmx_restrict xx,
998 rvec * gmx_restrict ff,
999 struct 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)
1003 {
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.
1008 */
1009 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1010 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1011 int jnrA,jnrB;
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;
1017 int vdwioffset0;
1018 _fjsp_v2r8 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1019 int vdwioffset1;
1020 _fjsp_v2r8 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1021 int vdwioffset2;
1022 _fjsp_v2r8 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1023 int vdwjidx0A,vdwjidx0B;
1024 _fjsp_v2r8 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1025 int vdwjidx1A,vdwjidx1B;
1026 _fjsp_v2r8 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1027 int vdwjidx2A,vdwjidx2B;
1028 _fjsp_v2r8 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1029 _fjsp_v2r8 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1030 _fjsp_v2r8 dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1031 _fjsp_v2r8 dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1032 _fjsp_v2r8 dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1033 _fjsp_v2r8 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1034 _fjsp_v2r8 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1035 _fjsp_v2r8 dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1036 _fjsp_v2r8 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1037 _fjsp_v2r8 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1038 _fjsp_v2r8 velec,felec,velecsum,facel,crf,krf,krf2;
1039 real *charge;
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;
1045
1046 x = xx[0];
1047 f = ff[0];
1048
1049 nri = nlist->nri;
1050 iinr = nlist->iinr;
1051 jindex = nlist->jindex;
1052 jjnr = nlist->jjnr;
1053 shiftidx = nlist->shift;
1054 gid = nlist->gid;
1055 shiftvec = fr->shift_vec[0];
1056 fshift = fr->fshift[0];
1057 facel = gmx_fjsp_set1_v2r8(fr->ic->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);
1062
1063 /* Setup water-specific parameters */
1064 inr = nlist->iinr[0];
1065 iq0 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+0]));
1066 iq1 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+1]));
1067 iq2 = _fjsp_mul_v2r8(facel,gmx_fjsp_set1_v2r8(charge[inr+2]));
1068
1069 jq0 = gmx_fjsp_set1_v2r8(charge[inr+0]);
1070 jq1 = gmx_fjsp_set1_v2r8(charge[inr+1]);
1071 jq2 = gmx_fjsp_set1_v2r8(charge[inr+2]);
1072 qq00 = _fjsp_mul_v2r8(iq0,jq0);
1073 qq01 = _fjsp_mul_v2r8(iq0,jq1);
1074 qq02 = _fjsp_mul_v2r8(iq0,jq2);
1075 qq10 = _fjsp_mul_v2r8(iq1,jq0);
1076 qq11 = _fjsp_mul_v2r8(iq1,jq1);
1077 qq12 = _fjsp_mul_v2r8(iq1,jq2);
1078 qq20 = _fjsp_mul_v2r8(iq2,jq0);
1079 qq21 = _fjsp_mul_v2r8(iq2,jq1);
1080 qq22 = _fjsp_mul_v2r8(iq2,jq2);
1081
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->ic->rcoulomb;
1084 rcutoff = gmx_fjsp_set1_v2r8(rcutoff_scalar);
1085 rcutoff2 = _fjsp_mul_v2r8(rcutoff,rcutoff);
1086
1087 /* Avoid stupid compiler warnings */
1088 jnrA = jnrB = 0;
1089 j_coord_offsetA = 0;
1090 j_coord_offsetB = 0;
1091
1092 outeriter = 0;
1093 inneriter = 0;
1094
1095 /* Start outer loop over neighborlists */
1096 for(iidx=0; iidx<nri; iidx++)
1097 {
1098 /* Load shift vector for this list */
1099 i_shift_offset = DIM*shiftidx[iidx];
1100
1101 /* Load limits for loop over neighbors */
1102 j_index_start = jindex[iidx];
1103 j_index_end = jindex[iidx+1];
1104
1105 /* Get outer coordinate index */
1106 inr = iinr[iidx];
1107 i_coord_offset = DIM*inr;
1108
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,
1111 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1112
1113 fix0 = _fjsp_setzero_v2r8();
1114 fiy0 = _fjsp_setzero_v2r8();
1115 fiz0 = _fjsp_setzero_v2r8();
1116 fix1 = _fjsp_setzero_v2r8();
1117 fiy1 = _fjsp_setzero_v2r8();
1118 fiz1 = _fjsp_setzero_v2r8();
1119 fix2 = _fjsp_setzero_v2r8();
1120 fiy2 = _fjsp_setzero_v2r8();
1121 fiz2 = _fjsp_setzero_v2r8();
1122
1123 /* Start inner kernel loop */
1124 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1125 {
1126
1127 /* Get j neighbor index, and coordinate index */
1128 jnrA = jjnr[jidx];
1129 jnrB = jjnr[jidx+1];
1130 j_coord_offsetA = DIM*jnrA;
1131 j_coord_offsetB = DIM*jnrB;
1132
1133 /* load j atom coordinates */
1134 gmx_fjsp_load_3rvec_2ptr_swizzle_v2r8(x+j_coord_offsetA,x+j_coord_offsetB,
1135 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1136
1137 /* Calculate displacement vector */
1138 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1139 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1140 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1141 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1142 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1143 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1144 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1145 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1146 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1147 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1148 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1149 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1150 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1151 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1152 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1153 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1154 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1155 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1156 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1157 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1158 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1159 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1160 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1161 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1162 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1163 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1164 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1165
1166 /* Calculate squared distance and things based on it */
1167 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1168 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1169 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1170 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1171 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1172 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1173 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1174 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1175 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1176
1177 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1178 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1179 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1180 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1181 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1182 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1183 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1184 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1185 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1186
1187 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1188 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1189 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1190 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1191 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1192 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1193 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1194 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1195 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1196
1197 fjx0 = _fjsp_setzero_v2r8();
1198 fjy0 = _fjsp_setzero_v2r8();
1199 fjz0 = _fjsp_setzero_v2r8();
1200 fjx1 = _fjsp_setzero_v2r8();
1201 fjy1 = _fjsp_setzero_v2r8();
1202 fjz1 = _fjsp_setzero_v2r8();
1203 fjx2 = _fjsp_setzero_v2r8();
1204 fjy2 = _fjsp_setzero_v2r8();
1205 fjz2 = _fjsp_setzero_v2r8();
1206
1207 /**************************
1208 * CALCULATE INTERACTIONS *
1209 **************************/
1210
1211 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1212 {
1213
1214 /* REACTION-FIELD ELECTROSTATICS */
1215 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1216
1217 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1218
1219 fscal = felec;
1220
1221 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1222
1223 /* Update vectorial force */
1224 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1225 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1226 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1227
1228 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1229 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1230 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1231
1232 }
1233
1234 /**************************
1235 * CALCULATE INTERACTIONS *
1236 **************************/
1237
1238 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1239 {
1240
1241 /* REACTION-FIELD ELECTROSTATICS */
1242 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1243
1244 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1245
1246 fscal = felec;
1247
1248 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1249
1250 /* Update vectorial force */
1251 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1252 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1253 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1254
1255 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1256 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1257 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1258
1259 }
1260
1261 /**************************
1262 * CALCULATE INTERACTIONS *
1263 **************************/
1264
1265 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1266 {
1267
1268 /* REACTION-FIELD ELECTROSTATICS */
1269 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1270
1271 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1272
1273 fscal = felec;
1274
1275 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1276
1277 /* Update vectorial force */
1278 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1279 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1280 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1281
1282 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1283 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1284 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1285
1286 }
1287
1288 /**************************
1289 * CALCULATE INTERACTIONS *
1290 **************************/
1291
1292 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1293 {
1294
1295 /* REACTION-FIELD ELECTROSTATICS */
1296 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1297
1298 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1299
1300 fscal = felec;
1301
1302 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1303
1304 /* Update vectorial force */
1305 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1306 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1307 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1308
1309 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1310 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1311 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1312
1313 }
1314
1315 /**************************
1316 * CALCULATE INTERACTIONS *
1317 **************************/
1318
1319 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1320 {
1321
1322 /* REACTION-FIELD ELECTROSTATICS */
1323 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1324
1325 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1326
1327 fscal = felec;
1328
1329 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1330
1331 /* Update vectorial force */
1332 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1333 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1334 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1335
1336 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1337 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1338 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1339
1340 }
1341
1342 /**************************
1343 * CALCULATE INTERACTIONS *
1344 **************************/
1345
1346 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1347 {
1348
1349 /* REACTION-FIELD ELECTROSTATICS */
1350 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1351
1352 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1353
1354 fscal = felec;
1355
1356 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1357
1358 /* Update vectorial force */
1359 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1360 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1361 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1362
1363 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1364 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1365 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1366
1367 }
1368
1369 /**************************
1370 * CALCULATE INTERACTIONS *
1371 **************************/
1372
1373 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1374 {
1375
1376 /* REACTION-FIELD ELECTROSTATICS */
1377 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1378
1379 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1380
1381 fscal = felec;
1382
1383 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1384
1385 /* Update vectorial force */
1386 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1387 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1388 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1389
1390 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1391 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1392 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1393
1394 }
1395
1396 /**************************
1397 * CALCULATE INTERACTIONS *
1398 **************************/
1399
1400 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1401 {
1402
1403 /* REACTION-FIELD ELECTROSTATICS */
1404 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1405
1406 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1407
1408 fscal = felec;
1409
1410 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1411
1412 /* Update vectorial force */
1413 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1414 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1415 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1416
1417 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1418 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1419 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1420
1421 }
1422
1423 /**************************
1424 * CALCULATE INTERACTIONS *
1425 **************************/
1426
1427 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1428 {
1429
1430 /* REACTION-FIELD ELECTROSTATICS */
1431 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1432
1433 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1434
1435 fscal = felec;
1436
1437 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1438
1439 /* Update vectorial force */
1440 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1441 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1442 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1443
1444 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1445 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1446 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1447
1448 }
1449
1450 gmx_fjsp_decrement_3rvec_2ptr_swizzle_v2r8(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1451
1452 /* Inner loop uses 297 flops */
1453 }
1454
1455 if(jidx<j_index_end)
1456 {
1457
1458 jnrA = jjnr[jidx];
1459 j_coord_offsetA = DIM*jnrA;
1460
1461 /* load j atom coordinates */
1462 gmx_fjsp_load_3rvec_1ptr_swizzle_v2r8(x+j_coord_offsetA,
1463 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1464
1465 /* Calculate displacement vector */
1466 dx00 = _fjsp_sub_v2r8(ix0,jx0);
1467 dy00 = _fjsp_sub_v2r8(iy0,jy0);
1468 dz00 = _fjsp_sub_v2r8(iz0,jz0);
1469 dx01 = _fjsp_sub_v2r8(ix0,jx1);
1470 dy01 = _fjsp_sub_v2r8(iy0,jy1);
1471 dz01 = _fjsp_sub_v2r8(iz0,jz1);
1472 dx02 = _fjsp_sub_v2r8(ix0,jx2);
1473 dy02 = _fjsp_sub_v2r8(iy0,jy2);
1474 dz02 = _fjsp_sub_v2r8(iz0,jz2);
1475 dx10 = _fjsp_sub_v2r8(ix1,jx0);
1476 dy10 = _fjsp_sub_v2r8(iy1,jy0);
1477 dz10 = _fjsp_sub_v2r8(iz1,jz0);
1478 dx11 = _fjsp_sub_v2r8(ix1,jx1);
1479 dy11 = _fjsp_sub_v2r8(iy1,jy1);
1480 dz11 = _fjsp_sub_v2r8(iz1,jz1);
1481 dx12 = _fjsp_sub_v2r8(ix1,jx2);
1482 dy12 = _fjsp_sub_v2r8(iy1,jy2);
1483 dz12 = _fjsp_sub_v2r8(iz1,jz2);
1484 dx20 = _fjsp_sub_v2r8(ix2,jx0);
1485 dy20 = _fjsp_sub_v2r8(iy2,jy0);
1486 dz20 = _fjsp_sub_v2r8(iz2,jz0);
1487 dx21 = _fjsp_sub_v2r8(ix2,jx1);
1488 dy21 = _fjsp_sub_v2r8(iy2,jy1);
1489 dz21 = _fjsp_sub_v2r8(iz2,jz1);
1490 dx22 = _fjsp_sub_v2r8(ix2,jx2);
1491 dy22 = _fjsp_sub_v2r8(iy2,jy2);
1492 dz22 = _fjsp_sub_v2r8(iz2,jz2);
1493
1494 /* Calculate squared distance and things based on it */
1495 rsq00 = gmx_fjsp_calc_rsq_v2r8(dx00,dy00,dz00);
1496 rsq01 = gmx_fjsp_calc_rsq_v2r8(dx01,dy01,dz01);
1497 rsq02 = gmx_fjsp_calc_rsq_v2r8(dx02,dy02,dz02);
1498 rsq10 = gmx_fjsp_calc_rsq_v2r8(dx10,dy10,dz10);
1499 rsq11 = gmx_fjsp_calc_rsq_v2r8(dx11,dy11,dz11);
1500 rsq12 = gmx_fjsp_calc_rsq_v2r8(dx12,dy12,dz12);
1501 rsq20 = gmx_fjsp_calc_rsq_v2r8(dx20,dy20,dz20);
1502 rsq21 = gmx_fjsp_calc_rsq_v2r8(dx21,dy21,dz21);
1503 rsq22 = gmx_fjsp_calc_rsq_v2r8(dx22,dy22,dz22);
1504
1505 rinv00 = gmx_fjsp_invsqrt_v2r8(rsq00);
1506 rinv01 = gmx_fjsp_invsqrt_v2r8(rsq01);
1507 rinv02 = gmx_fjsp_invsqrt_v2r8(rsq02);
1508 rinv10 = gmx_fjsp_invsqrt_v2r8(rsq10);
1509 rinv11 = gmx_fjsp_invsqrt_v2r8(rsq11);
1510 rinv12 = gmx_fjsp_invsqrt_v2r8(rsq12);
1511 rinv20 = gmx_fjsp_invsqrt_v2r8(rsq20);
1512 rinv21 = gmx_fjsp_invsqrt_v2r8(rsq21);
1513 rinv22 = gmx_fjsp_invsqrt_v2r8(rsq22);
1514
1515 rinvsq00 = _fjsp_mul_v2r8(rinv00,rinv00);
1516 rinvsq01 = _fjsp_mul_v2r8(rinv01,rinv01);
1517 rinvsq02 = _fjsp_mul_v2r8(rinv02,rinv02);
1518 rinvsq10 = _fjsp_mul_v2r8(rinv10,rinv10);
1519 rinvsq11 = _fjsp_mul_v2r8(rinv11,rinv11);
1520 rinvsq12 = _fjsp_mul_v2r8(rinv12,rinv12);
1521 rinvsq20 = _fjsp_mul_v2r8(rinv20,rinv20);
1522 rinvsq21 = _fjsp_mul_v2r8(rinv21,rinv21);
1523 rinvsq22 = _fjsp_mul_v2r8(rinv22,rinv22);
1524
1525 fjx0 = _fjsp_setzero_v2r8();
1526 fjy0 = _fjsp_setzero_v2r8();
1527 fjz0 = _fjsp_setzero_v2r8();
1528 fjx1 = _fjsp_setzero_v2r8();
1529 fjy1 = _fjsp_setzero_v2r8();
1530 fjz1 = _fjsp_setzero_v2r8();
1531 fjx2 = _fjsp_setzero_v2r8();
1532 fjy2 = _fjsp_setzero_v2r8();
1533 fjz2 = _fjsp_setzero_v2r8();
1534
1535 /**************************
1536 * CALCULATE INTERACTIONS *
1537 **************************/
1538
1539 if (gmx_fjsp_any_lt_v2r8(rsq00,rcutoff2))
1540 {
1541
1542 /* REACTION-FIELD ELECTROSTATICS */
1543 felec = _fjsp_mul_v2r8(qq00,_fjsp_msub_v2r8(rinv00,rinvsq00,krf2));
1544
1545 cutoff_mask = _fjsp_cmplt_v2r8(rsq00,rcutoff2);
1546
1547 fscal = felec;
1548
1549 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1550
1551 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1552
1553 /* Update vectorial force */
1554 fix0 = _fjsp_madd_v2r8(dx00,fscal,fix0);
1555 fiy0 = _fjsp_madd_v2r8(dy00,fscal,fiy0);
1556 fiz0 = _fjsp_madd_v2r8(dz00,fscal,fiz0);
1557
1558 fjx0 = _fjsp_madd_v2r8(dx00,fscal,fjx0);
1559 fjy0 = _fjsp_madd_v2r8(dy00,fscal,fjy0);
1560 fjz0 = _fjsp_madd_v2r8(dz00,fscal,fjz0);
1561
1562 }
1563
1564 /**************************
1565 * CALCULATE INTERACTIONS *
1566 **************************/
1567
1568 if (gmx_fjsp_any_lt_v2r8(rsq01,rcutoff2))
1569 {
1570
1571 /* REACTION-FIELD ELECTROSTATICS */
1572 felec = _fjsp_mul_v2r8(qq01,_fjsp_msub_v2r8(rinv01,rinvsq01,krf2));
1573
1574 cutoff_mask = _fjsp_cmplt_v2r8(rsq01,rcutoff2);
1575
1576 fscal = felec;
1577
1578 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1579
1580 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1581
1582 /* Update vectorial force */
1583 fix0 = _fjsp_madd_v2r8(dx01,fscal,fix0);
1584 fiy0 = _fjsp_madd_v2r8(dy01,fscal,fiy0);
1585 fiz0 = _fjsp_madd_v2r8(dz01,fscal,fiz0);
1586
1587 fjx1 = _fjsp_madd_v2r8(dx01,fscal,fjx1);
1588 fjy1 = _fjsp_madd_v2r8(dy01,fscal,fjy1);
1589 fjz1 = _fjsp_madd_v2r8(dz01,fscal,fjz1);
1590
1591 }
1592
1593 /**************************
1594 * CALCULATE INTERACTIONS *
1595 **************************/
1596
1597 if (gmx_fjsp_any_lt_v2r8(rsq02,rcutoff2))
1598 {
1599
1600 /* REACTION-FIELD ELECTROSTATICS */
1601 felec = _fjsp_mul_v2r8(qq02,_fjsp_msub_v2r8(rinv02,rinvsq02,krf2));
1602
1603 cutoff_mask = _fjsp_cmplt_v2r8(rsq02,rcutoff2);
1604
1605 fscal = felec;
1606
1607 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1608
1609 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1610
1611 /* Update vectorial force */
1612 fix0 = _fjsp_madd_v2r8(dx02,fscal,fix0);
1613 fiy0 = _fjsp_madd_v2r8(dy02,fscal,fiy0);
1614 fiz0 = _fjsp_madd_v2r8(dz02,fscal,fiz0);
1615
1616 fjx2 = _fjsp_madd_v2r8(dx02,fscal,fjx2);
1617 fjy2 = _fjsp_madd_v2r8(dy02,fscal,fjy2);
1618 fjz2 = _fjsp_madd_v2r8(dz02,fscal,fjz2);
1619
1620 }
1621
1622 /**************************
1623 * CALCULATE INTERACTIONS *
1624 **************************/
1625
1626 if (gmx_fjsp_any_lt_v2r8(rsq10,rcutoff2))
1627 {
1628
1629 /* REACTION-FIELD ELECTROSTATICS */
1630 felec = _fjsp_mul_v2r8(qq10,_fjsp_msub_v2r8(rinv10,rinvsq10,krf2));
1631
1632 cutoff_mask = _fjsp_cmplt_v2r8(rsq10,rcutoff2);
1633
1634 fscal = felec;
1635
1636 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1637
1638 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1639
1640 /* Update vectorial force */
1641 fix1 = _fjsp_madd_v2r8(dx10,fscal,fix1);
1642 fiy1 = _fjsp_madd_v2r8(dy10,fscal,fiy1);
1643 fiz1 = _fjsp_madd_v2r8(dz10,fscal,fiz1);
1644
1645 fjx0 = _fjsp_madd_v2r8(dx10,fscal,fjx0);
1646 fjy0 = _fjsp_madd_v2r8(dy10,fscal,fjy0);
1647 fjz0 = _fjsp_madd_v2r8(dz10,fscal,fjz0);
1648
1649 }
1650
1651 /**************************
1652 * CALCULATE INTERACTIONS *
1653 **************************/
1654
1655 if (gmx_fjsp_any_lt_v2r8(rsq11,rcutoff2))
1656 {
1657
1658 /* REACTION-FIELD ELECTROSTATICS */
1659 felec = _fjsp_mul_v2r8(qq11,_fjsp_msub_v2r8(rinv11,rinvsq11,krf2));
1660
1661 cutoff_mask = _fjsp_cmplt_v2r8(rsq11,rcutoff2);
1662
1663 fscal = felec;
1664
1665 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1666
1667 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1668
1669 /* Update vectorial force */
1670 fix1 = _fjsp_madd_v2r8(dx11,fscal,fix1);
1671 fiy1 = _fjsp_madd_v2r8(dy11,fscal,fiy1);
1672 fiz1 = _fjsp_madd_v2r8(dz11,fscal,fiz1);
1673
1674 fjx1 = _fjsp_madd_v2r8(dx11,fscal,fjx1);
1675 fjy1 = _fjsp_madd_v2r8(dy11,fscal,fjy1);
1676 fjz1 = _fjsp_madd_v2r8(dz11,fscal,fjz1);
1677
1678 }
1679
1680 /**************************
1681 * CALCULATE INTERACTIONS *
1682 **************************/
1683
1684 if (gmx_fjsp_any_lt_v2r8(rsq12,rcutoff2))
1685 {
1686
1687 /* REACTION-FIELD ELECTROSTATICS */
1688 felec = _fjsp_mul_v2r8(qq12,_fjsp_msub_v2r8(rinv12,rinvsq12,krf2));
1689
1690 cutoff_mask = _fjsp_cmplt_v2r8(rsq12,rcutoff2);
1691
1692 fscal = felec;
1693
1694 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1695
1696 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1697
1698 /* Update vectorial force */
1699 fix1 = _fjsp_madd_v2r8(dx12,fscal,fix1);
1700 fiy1 = _fjsp_madd_v2r8(dy12,fscal,fiy1);
1701 fiz1 = _fjsp_madd_v2r8(dz12,fscal,fiz1);
1702
1703 fjx2 = _fjsp_madd_v2r8(dx12,fscal,fjx2);
1704 fjy2 = _fjsp_madd_v2r8(dy12,fscal,fjy2);
1705 fjz2 = _fjsp_madd_v2r8(dz12,fscal,fjz2);
1706
1707 }
1708
1709 /**************************
1710 * CALCULATE INTERACTIONS *
1711 **************************/
1712
1713 if (gmx_fjsp_any_lt_v2r8(rsq20,rcutoff2))
1714 {
1715
1716 /* REACTION-FIELD ELECTROSTATICS */
1717 felec = _fjsp_mul_v2r8(qq20,_fjsp_msub_v2r8(rinv20,rinvsq20,krf2));
1718
1719 cutoff_mask = _fjsp_cmplt_v2r8(rsq20,rcutoff2);
1720
1721 fscal = felec;
1722
1723 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1724
1725 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1726
1727 /* Update vectorial force */
1728 fix2 = _fjsp_madd_v2r8(dx20,fscal,fix2);
1729 fiy2 = _fjsp_madd_v2r8(dy20,fscal,fiy2);
1730 fiz2 = _fjsp_madd_v2r8(dz20,fscal,fiz2);
1731
1732 fjx0 = _fjsp_madd_v2r8(dx20,fscal,fjx0);
1733 fjy0 = _fjsp_madd_v2r8(dy20,fscal,fjy0);
1734 fjz0 = _fjsp_madd_v2r8(dz20,fscal,fjz0);
1735
1736 }
1737
1738 /**************************
1739 * CALCULATE INTERACTIONS *
1740 **************************/
1741
1742 if (gmx_fjsp_any_lt_v2r8(rsq21,rcutoff2))
1743 {
1744
1745 /* REACTION-FIELD ELECTROSTATICS */
1746 felec = _fjsp_mul_v2r8(qq21,_fjsp_msub_v2r8(rinv21,rinvsq21,krf2));
1747
1748 cutoff_mask = _fjsp_cmplt_v2r8(rsq21,rcutoff2);
1749
1750 fscal = felec;
1751
1752 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1753
1754 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1755
1756 /* Update vectorial force */
1757 fix2 = _fjsp_madd_v2r8(dx21,fscal,fix2);
1758 fiy2 = _fjsp_madd_v2r8(dy21,fscal,fiy2);
1759 fiz2 = _fjsp_madd_v2r8(dz21,fscal,fiz2);
1760
1761 fjx1 = _fjsp_madd_v2r8(dx21,fscal,fjx1);
1762 fjy1 = _fjsp_madd_v2r8(dy21,fscal,fjy1);
1763 fjz1 = _fjsp_madd_v2r8(dz21,fscal,fjz1);
1764
1765 }
1766
1767 /**************************
1768 * CALCULATE INTERACTIONS *
1769 **************************/
1770
1771 if (gmx_fjsp_any_lt_v2r8(rsq22,rcutoff2))
1772 {
1773
1774 /* REACTION-FIELD ELECTROSTATICS */
1775 felec = _fjsp_mul_v2r8(qq22,_fjsp_msub_v2r8(rinv22,rinvsq22,krf2));
1776
1777 cutoff_mask = _fjsp_cmplt_v2r8(rsq22,rcutoff2);
1778
1779 fscal = felec;
1780
1781 fscal = _fjsp_and_v2r8(fscal,cutoff_mask);
1782
1783 fscal = _fjsp_unpacklo_v2r8(fscal,_fjsp_setzero_v2r8());
1784
1785 /* Update vectorial force */
1786 fix2 = _fjsp_madd_v2r8(dx22,fscal,fix2);
1787 fiy2 = _fjsp_madd_v2r8(dy22,fscal,fiy2);
1788 fiz2 = _fjsp_madd_v2r8(dz22,fscal,fiz2);
1789
1790 fjx2 = _fjsp_madd_v2r8(dx22,fscal,fjx2);
1791 fjy2 = _fjsp_madd_v2r8(dy22,fscal,fjy2);
1792 fjz2 = _fjsp_madd_v2r8(dz22,fscal,fjz2);
1793
1794 }
1795
1796 gmx_fjsp_decrement_3rvec_1ptr_swizzle_v2r8(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1797
1798 /* Inner loop uses 297 flops */
1799 }
1800
1801 /* End of innermost loop */
1802
1803 gmx_fjsp_update_iforce_3atom_swizzle_v2r8(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1804 f+i_coord_offset,fshift+i_shift_offset);
1805
1806 /* Increment number of inner iterations */
1807 inneriter += j_index_end - j_index_start;
1808
1809 /* Outer loop uses 18 flops */
1810 }
1811
1812 /* Increment number of outer iterations */
1813 outeriter += nri;
1814
1815 /* Update outer/inner flops */
1816
1817 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*297);
1818 }
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