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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_c / nb_kernel_ElecRF_VdwLJ_GeomW4W4_c.c
blob91e9a18d879aacfaa79bc70fff2735fbb43bdcbf
1 /*
2 * This file is part of the GROMACS molecular simulation package.
3 *
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.
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
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.
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 c kernel generator.
37 */
38 #include "config.h"
39
40 #include <math.h>
41
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "nrnb.h"
46
47 /*
48 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_c
49 * Electrostatics interaction: ReactionField
50 * VdW interaction: LennardJones
51 * Geometry: Water4-Water4
52 * Calculate force/pot: PotentialAndForce
53 */
54 void
55 nb_kernel_ElecRF_VdwLJ_GeomW4W4_VF_c
56 (t_nblist * gmx_restrict nlist,
57 rvec * gmx_restrict xx,
58 rvec * gmx_restrict ff,
59 t_forcerec * gmx_restrict fr,
60 t_mdatoms * gmx_restrict mdatoms,
61 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
62 t_nrnb * gmx_restrict nrnb)
63 {
64 int i_shift_offset,i_coord_offset,j_coord_offset;
65 int j_index_start,j_index_end;
66 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
67 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
68 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
69 real *shiftvec,*fshift,*x,*f;
70 int vdwioffset0;
71 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
72 int vdwioffset1;
73 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
74 int vdwioffset2;
75 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
76 int vdwioffset3;
77 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
78 int vdwjidx0;
79 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
80 int vdwjidx1;
81 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
82 int vdwjidx2;
83 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
84 int vdwjidx3;
85 real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
86 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
87 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
88 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
89 real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
90 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
91 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
92 real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
93 real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
94 real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
95 real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
96 real velec,felec,velecsum,facel,crf,krf,krf2;
97 real *charge;
98 int nvdwtype;
99 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
100 int *vdwtype;
101 real *vdwparam;
102
103 x = xx[0];
104 f = ff[0];
105
106 nri = nlist->nri;
107 iinr = nlist->iinr;
108 jindex = nlist->jindex;
109 jjnr = nlist->jjnr;
110 shiftidx = nlist->shift;
111 gid = nlist->gid;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = fr->epsfac;
115 charge = mdatoms->chargeA;
116 krf = fr->ic->k_rf;
117 krf2 = krf*2.0;
118 crf = fr->ic->c_rf;
119 nvdwtype = fr->ntype;
120 vdwparam = fr->nbfp;
121 vdwtype = mdatoms->typeA;
122
123 /* Setup water-specific parameters */
124 inr = nlist->iinr[0];
125 iq1 = facel*charge[inr+1];
126 iq2 = facel*charge[inr+2];
127 iq3 = facel*charge[inr+3];
128 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
129
130 jq1 = charge[inr+1];
131 jq2 = charge[inr+2];
132 jq3 = charge[inr+3];
133 vdwjidx0 = 2*vdwtype[inr+0];
134 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
135 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
136 qq11 = iq1*jq1;
137 qq12 = iq1*jq2;
138 qq13 = iq1*jq3;
139 qq21 = iq2*jq1;
140 qq22 = iq2*jq2;
141 qq23 = iq2*jq3;
142 qq31 = iq3*jq1;
143 qq32 = iq3*jq2;
144 qq33 = iq3*jq3;
145
146 outeriter = 0;
147 inneriter = 0;
148
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
151 {
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
154 shX = shiftvec[i_shift_offset+XX];
155 shY = shiftvec[i_shift_offset+YY];
156 shZ = shiftvec[i_shift_offset+ZZ];
157
158 /* Load limits for loop over neighbors */
159 j_index_start = jindex[iidx];
160 j_index_end = jindex[iidx+1];
161
162 /* Get outer coordinate index */
163 inr = iinr[iidx];
164 i_coord_offset = DIM*inr;
165
166 /* Load i particle coords and add shift vector */
167 ix0 = shX + x[i_coord_offset+DIM*0+XX];
168 iy0 = shY + x[i_coord_offset+DIM*0+YY];
169 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
170 ix1 = shX + x[i_coord_offset+DIM*1+XX];
171 iy1 = shY + x[i_coord_offset+DIM*1+YY];
172 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
173 ix2 = shX + x[i_coord_offset+DIM*2+XX];
174 iy2 = shY + x[i_coord_offset+DIM*2+YY];
175 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
176 ix3 = shX + x[i_coord_offset+DIM*3+XX];
177 iy3 = shY + x[i_coord_offset+DIM*3+YY];
178 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
179
180 fix0 = 0.0;
181 fiy0 = 0.0;
182 fiz0 = 0.0;
183 fix1 = 0.0;
184 fiy1 = 0.0;
185 fiz1 = 0.0;
186 fix2 = 0.0;
187 fiy2 = 0.0;
188 fiz2 = 0.0;
189 fix3 = 0.0;
190 fiy3 = 0.0;
191 fiz3 = 0.0;
192
193 /* Reset potential sums */
194 velecsum = 0.0;
195 vvdwsum = 0.0;
196
197 /* Start inner kernel loop */
198 for(jidx=j_index_start; jidx<j_index_end; jidx++)
199 {
200 /* Get j neighbor index, and coordinate index */
201 jnr = jjnr[jidx];
202 j_coord_offset = DIM*jnr;
203
204 /* load j atom coordinates */
205 jx0 = x[j_coord_offset+DIM*0+XX];
206 jy0 = x[j_coord_offset+DIM*0+YY];
207 jz0 = x[j_coord_offset+DIM*0+ZZ];
208 jx1 = x[j_coord_offset+DIM*1+XX];
209 jy1 = x[j_coord_offset+DIM*1+YY];
210 jz1 = x[j_coord_offset+DIM*1+ZZ];
211 jx2 = x[j_coord_offset+DIM*2+XX];
212 jy2 = x[j_coord_offset+DIM*2+YY];
213 jz2 = x[j_coord_offset+DIM*2+ZZ];
214 jx3 = x[j_coord_offset+DIM*3+XX];
215 jy3 = x[j_coord_offset+DIM*3+YY];
216 jz3 = x[j_coord_offset+DIM*3+ZZ];
217
218 /* Calculate displacement vector */
219 dx00 = ix0 - jx0;
220 dy00 = iy0 - jy0;
221 dz00 = iz0 - jz0;
222 dx11 = ix1 - jx1;
223 dy11 = iy1 - jy1;
224 dz11 = iz1 - jz1;
225 dx12 = ix1 - jx2;
226 dy12 = iy1 - jy2;
227 dz12 = iz1 - jz2;
228 dx13 = ix1 - jx3;
229 dy13 = iy1 - jy3;
230 dz13 = iz1 - jz3;
231 dx21 = ix2 - jx1;
232 dy21 = iy2 - jy1;
233 dz21 = iz2 - jz1;
234 dx22 = ix2 - jx2;
235 dy22 = iy2 - jy2;
236 dz22 = iz2 - jz2;
237 dx23 = ix2 - jx3;
238 dy23 = iy2 - jy3;
239 dz23 = iz2 - jz3;
240 dx31 = ix3 - jx1;
241 dy31 = iy3 - jy1;
242 dz31 = iz3 - jz1;
243 dx32 = ix3 - jx2;
244 dy32 = iy3 - jy2;
245 dz32 = iz3 - jz2;
246 dx33 = ix3 - jx3;
247 dy33 = iy3 - jy3;
248 dz33 = iz3 - jz3;
249
250 /* Calculate squared distance and things based on it */
251 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
252 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
253 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
254 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
255 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
256 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
257 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
258 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
259 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
260 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
261
262 rinv11 = gmx_invsqrt(rsq11);
263 rinv12 = gmx_invsqrt(rsq12);
264 rinv13 = gmx_invsqrt(rsq13);
265 rinv21 = gmx_invsqrt(rsq21);
266 rinv22 = gmx_invsqrt(rsq22);
267 rinv23 = gmx_invsqrt(rsq23);
268 rinv31 = gmx_invsqrt(rsq31);
269 rinv32 = gmx_invsqrt(rsq32);
270 rinv33 = gmx_invsqrt(rsq33);
271
272 rinvsq00 = 1.0/rsq00;
273 rinvsq11 = rinv11*rinv11;
274 rinvsq12 = rinv12*rinv12;
275 rinvsq13 = rinv13*rinv13;
276 rinvsq21 = rinv21*rinv21;
277 rinvsq22 = rinv22*rinv22;
278 rinvsq23 = rinv23*rinv23;
279 rinvsq31 = rinv31*rinv31;
280 rinvsq32 = rinv32*rinv32;
281 rinvsq33 = rinv33*rinv33;
282
283 /**************************
284 * CALCULATE INTERACTIONS *
285 **************************/
286
287 /* LENNARD-JONES DISPERSION/REPULSION */
288
289 rinvsix = rinvsq00*rinvsq00*rinvsq00;
290 vvdw6 = c6_00*rinvsix;
291 vvdw12 = c12_00*rinvsix*rinvsix;
292 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
293 fvdw = (vvdw12-vvdw6)*rinvsq00;
294
295 /* Update potential sums from outer loop */
296 vvdwsum += vvdw;
297
298 fscal = fvdw;
299
300 /* Calculate temporary vectorial force */
301 tx = fscal*dx00;
302 ty = fscal*dy00;
303 tz = fscal*dz00;
304
305 /* Update vectorial force */
306 fix0 += tx;
307 fiy0 += ty;
308 fiz0 += tz;
309 f[j_coord_offset+DIM*0+XX] -= tx;
310 f[j_coord_offset+DIM*0+YY] -= ty;
311 f[j_coord_offset+DIM*0+ZZ] -= tz;
312
313 /**************************
314 * CALCULATE INTERACTIONS *
315 **************************/
316
317 /* REACTION-FIELD ELECTROSTATICS */
318 velec = qq11*(rinv11+krf*rsq11-crf);
319 felec = qq11*(rinv11*rinvsq11-krf2);
320
321 /* Update potential sums from outer loop */
322 velecsum += velec;
323
324 fscal = felec;
325
326 /* Calculate temporary vectorial force */
327 tx = fscal*dx11;
328 ty = fscal*dy11;
329 tz = fscal*dz11;
330
331 /* Update vectorial force */
332 fix1 += tx;
333 fiy1 += ty;
334 fiz1 += tz;
335 f[j_coord_offset+DIM*1+XX] -= tx;
336 f[j_coord_offset+DIM*1+YY] -= ty;
337 f[j_coord_offset+DIM*1+ZZ] -= tz;
338
339 /**************************
340 * CALCULATE INTERACTIONS *
341 **************************/
342
343 /* REACTION-FIELD ELECTROSTATICS */
344 velec = qq12*(rinv12+krf*rsq12-crf);
345 felec = qq12*(rinv12*rinvsq12-krf2);
346
347 /* Update potential sums from outer loop */
348 velecsum += velec;
349
350 fscal = felec;
351
352 /* Calculate temporary vectorial force */
353 tx = fscal*dx12;
354 ty = fscal*dy12;
355 tz = fscal*dz12;
356
357 /* Update vectorial force */
358 fix1 += tx;
359 fiy1 += ty;
360 fiz1 += tz;
361 f[j_coord_offset+DIM*2+XX] -= tx;
362 f[j_coord_offset+DIM*2+YY] -= ty;
363 f[j_coord_offset+DIM*2+ZZ] -= tz;
364
365 /**************************
366 * CALCULATE INTERACTIONS *
367 **************************/
368
369 /* REACTION-FIELD ELECTROSTATICS */
370 velec = qq13*(rinv13+krf*rsq13-crf);
371 felec = qq13*(rinv13*rinvsq13-krf2);
372
373 /* Update potential sums from outer loop */
374 velecsum += velec;
375
376 fscal = felec;
377
378 /* Calculate temporary vectorial force */
379 tx = fscal*dx13;
380 ty = fscal*dy13;
381 tz = fscal*dz13;
382
383 /* Update vectorial force */
384 fix1 += tx;
385 fiy1 += ty;
386 fiz1 += tz;
387 f[j_coord_offset+DIM*3+XX] -= tx;
388 f[j_coord_offset+DIM*3+YY] -= ty;
389 f[j_coord_offset+DIM*3+ZZ] -= tz;
390
391 /**************************
392 * CALCULATE INTERACTIONS *
393 **************************/
394
395 /* REACTION-FIELD ELECTROSTATICS */
396 velec = qq21*(rinv21+krf*rsq21-crf);
397 felec = qq21*(rinv21*rinvsq21-krf2);
398
399 /* Update potential sums from outer loop */
400 velecsum += velec;
401
402 fscal = felec;
403
404 /* Calculate temporary vectorial force */
405 tx = fscal*dx21;
406 ty = fscal*dy21;
407 tz = fscal*dz21;
408
409 /* Update vectorial force */
410 fix2 += tx;
411 fiy2 += ty;
412 fiz2 += tz;
413 f[j_coord_offset+DIM*1+XX] -= tx;
414 f[j_coord_offset+DIM*1+YY] -= ty;
415 f[j_coord_offset+DIM*1+ZZ] -= tz;
416
417 /**************************
418 * CALCULATE INTERACTIONS *
419 **************************/
420
421 /* REACTION-FIELD ELECTROSTATICS */
422 velec = qq22*(rinv22+krf*rsq22-crf);
423 felec = qq22*(rinv22*rinvsq22-krf2);
424
425 /* Update potential sums from outer loop */
426 velecsum += velec;
427
428 fscal = felec;
429
430 /* Calculate temporary vectorial force */
431 tx = fscal*dx22;
432 ty = fscal*dy22;
433 tz = fscal*dz22;
434
435 /* Update vectorial force */
436 fix2 += tx;
437 fiy2 += ty;
438 fiz2 += tz;
439 f[j_coord_offset+DIM*2+XX] -= tx;
440 f[j_coord_offset+DIM*2+YY] -= ty;
441 f[j_coord_offset+DIM*2+ZZ] -= tz;
442
443 /**************************
444 * CALCULATE INTERACTIONS *
445 **************************/
446
447 /* REACTION-FIELD ELECTROSTATICS */
448 velec = qq23*(rinv23+krf*rsq23-crf);
449 felec = qq23*(rinv23*rinvsq23-krf2);
450
451 /* Update potential sums from outer loop */
452 velecsum += velec;
453
454 fscal = felec;
455
456 /* Calculate temporary vectorial force */
457 tx = fscal*dx23;
458 ty = fscal*dy23;
459 tz = fscal*dz23;
460
461 /* Update vectorial force */
462 fix2 += tx;
463 fiy2 += ty;
464 fiz2 += tz;
465 f[j_coord_offset+DIM*3+XX] -= tx;
466 f[j_coord_offset+DIM*3+YY] -= ty;
467 f[j_coord_offset+DIM*3+ZZ] -= tz;
468
469 /**************************
470 * CALCULATE INTERACTIONS *
471 **************************/
472
473 /* REACTION-FIELD ELECTROSTATICS */
474 velec = qq31*(rinv31+krf*rsq31-crf);
475 felec = qq31*(rinv31*rinvsq31-krf2);
476
477 /* Update potential sums from outer loop */
478 velecsum += velec;
479
480 fscal = felec;
481
482 /* Calculate temporary vectorial force */
483 tx = fscal*dx31;
484 ty = fscal*dy31;
485 tz = fscal*dz31;
486
487 /* Update vectorial force */
488 fix3 += tx;
489 fiy3 += ty;
490 fiz3 += tz;
491 f[j_coord_offset+DIM*1+XX] -= tx;
492 f[j_coord_offset+DIM*1+YY] -= ty;
493 f[j_coord_offset+DIM*1+ZZ] -= tz;
494
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
498
499 /* REACTION-FIELD ELECTROSTATICS */
500 velec = qq32*(rinv32+krf*rsq32-crf);
501 felec = qq32*(rinv32*rinvsq32-krf2);
502
503 /* Update potential sums from outer loop */
504 velecsum += velec;
505
506 fscal = felec;
507
508 /* Calculate temporary vectorial force */
509 tx = fscal*dx32;
510 ty = fscal*dy32;
511 tz = fscal*dz32;
512
513 /* Update vectorial force */
514 fix3 += tx;
515 fiy3 += ty;
516 fiz3 += tz;
517 f[j_coord_offset+DIM*2+XX] -= tx;
518 f[j_coord_offset+DIM*2+YY] -= ty;
519 f[j_coord_offset+DIM*2+ZZ] -= tz;
520
521 /**************************
522 * CALCULATE INTERACTIONS *
523 **************************/
524
525 /* REACTION-FIELD ELECTROSTATICS */
526 velec = qq33*(rinv33+krf*rsq33-crf);
527 felec = qq33*(rinv33*rinvsq33-krf2);
528
529 /* Update potential sums from outer loop */
530 velecsum += velec;
531
532 fscal = felec;
533
534 /* Calculate temporary vectorial force */
535 tx = fscal*dx33;
536 ty = fscal*dy33;
537 tz = fscal*dz33;
538
539 /* Update vectorial force */
540 fix3 += tx;
541 fiy3 += ty;
542 fiz3 += tz;
543 f[j_coord_offset+DIM*3+XX] -= tx;
544 f[j_coord_offset+DIM*3+YY] -= ty;
545 f[j_coord_offset+DIM*3+ZZ] -= tz;
546
547 /* Inner loop uses 311 flops */
548 }
549 /* End of innermost loop */
550
551 tx = ty = tz = 0;
552 f[i_coord_offset+DIM*0+XX] += fix0;
553 f[i_coord_offset+DIM*0+YY] += fiy0;
554 f[i_coord_offset+DIM*0+ZZ] += fiz0;
555 tx += fix0;
556 ty += fiy0;
557 tz += fiz0;
558 f[i_coord_offset+DIM*1+XX] += fix1;
559 f[i_coord_offset+DIM*1+YY] += fiy1;
560 f[i_coord_offset+DIM*1+ZZ] += fiz1;
561 tx += fix1;
562 ty += fiy1;
563 tz += fiz1;
564 f[i_coord_offset+DIM*2+XX] += fix2;
565 f[i_coord_offset+DIM*2+YY] += fiy2;
566 f[i_coord_offset+DIM*2+ZZ] += fiz2;
567 tx += fix2;
568 ty += fiy2;
569 tz += fiz2;
570 f[i_coord_offset+DIM*3+XX] += fix3;
571 f[i_coord_offset+DIM*3+YY] += fiy3;
572 f[i_coord_offset+DIM*3+ZZ] += fiz3;
573 tx += fix3;
574 ty += fiy3;
575 tz += fiz3;
576 fshift[i_shift_offset+XX] += tx;
577 fshift[i_shift_offset+YY] += ty;
578 fshift[i_shift_offset+ZZ] += tz;
579
580 ggid = gid[iidx];
581 /* Update potential energies */
582 kernel_data->energygrp_elec[ggid] += velecsum;
583 kernel_data->energygrp_vdw[ggid] += vvdwsum;
584
585 /* Increment number of inner iterations */
586 inneriter += j_index_end - j_index_start;
587
588 /* Outer loop uses 41 flops */
589 }
590
591 /* Increment number of outer iterations */
592 outeriter += nri;
593
594 /* Update outer/inner flops */
595
596 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*311);
597 }
598 /*
599 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_c
600 * Electrostatics interaction: ReactionField
601 * VdW interaction: LennardJones
602 * Geometry: Water4-Water4
603 * Calculate force/pot: Force
604 */
605 void
606 nb_kernel_ElecRF_VdwLJ_GeomW4W4_F_c
607 (t_nblist * gmx_restrict nlist,
608 rvec * gmx_restrict xx,
609 rvec * gmx_restrict ff,
610 t_forcerec * gmx_restrict fr,
611 t_mdatoms * gmx_restrict mdatoms,
612 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
613 t_nrnb * gmx_restrict nrnb)
614 {
615 int i_shift_offset,i_coord_offset,j_coord_offset;
616 int j_index_start,j_index_end;
617 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
618 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
619 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
620 real *shiftvec,*fshift,*x,*f;
621 int vdwioffset0;
622 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
623 int vdwioffset1;
624 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
625 int vdwioffset2;
626 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
627 int vdwioffset3;
628 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
629 int vdwjidx0;
630 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
631 int vdwjidx1;
632 real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
633 int vdwjidx2;
634 real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
635 int vdwjidx3;
636 real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
637 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
638 real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11;
639 real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12;
640 real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13;
641 real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21;
642 real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22;
643 real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23;
644 real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31;
645 real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32;
646 real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33;
647 real velec,felec,velecsum,facel,crf,krf,krf2;
648 real *charge;
649 int nvdwtype;
650 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
651 int *vdwtype;
652 real *vdwparam;
653
654 x = xx[0];
655 f = ff[0];
656
657 nri = nlist->nri;
658 iinr = nlist->iinr;
659 jindex = nlist->jindex;
660 jjnr = nlist->jjnr;
661 shiftidx = nlist->shift;
662 gid = nlist->gid;
663 shiftvec = fr->shift_vec[0];
664 fshift = fr->fshift[0];
665 facel = fr->epsfac;
666 charge = mdatoms->chargeA;
667 krf = fr->ic->k_rf;
668 krf2 = krf*2.0;
669 crf = fr->ic->c_rf;
670 nvdwtype = fr->ntype;
671 vdwparam = fr->nbfp;
672 vdwtype = mdatoms->typeA;
673
674 /* Setup water-specific parameters */
675 inr = nlist->iinr[0];
676 iq1 = facel*charge[inr+1];
677 iq2 = facel*charge[inr+2];
678 iq3 = facel*charge[inr+3];
679 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
680
681 jq1 = charge[inr+1];
682 jq2 = charge[inr+2];
683 jq3 = charge[inr+3];
684 vdwjidx0 = 2*vdwtype[inr+0];
685 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
686 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
687 qq11 = iq1*jq1;
688 qq12 = iq1*jq2;
689 qq13 = iq1*jq3;
690 qq21 = iq2*jq1;
691 qq22 = iq2*jq2;
692 qq23 = iq2*jq3;
693 qq31 = iq3*jq1;
694 qq32 = iq3*jq2;
695 qq33 = iq3*jq3;
696
697 outeriter = 0;
698 inneriter = 0;
699
700 /* Start outer loop over neighborlists */
701 for(iidx=0; iidx<nri; iidx++)
702 {
703 /* Load shift vector for this list */
704 i_shift_offset = DIM*shiftidx[iidx];
705 shX = shiftvec[i_shift_offset+XX];
706 shY = shiftvec[i_shift_offset+YY];
707 shZ = shiftvec[i_shift_offset+ZZ];
708
709 /* Load limits for loop over neighbors */
710 j_index_start = jindex[iidx];
711 j_index_end = jindex[iidx+1];
712
713 /* Get outer coordinate index */
714 inr = iinr[iidx];
715 i_coord_offset = DIM*inr;
716
717 /* Load i particle coords and add shift vector */
718 ix0 = shX + x[i_coord_offset+DIM*0+XX];
719 iy0 = shY + x[i_coord_offset+DIM*0+YY];
720 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
721 ix1 = shX + x[i_coord_offset+DIM*1+XX];
722 iy1 = shY + x[i_coord_offset+DIM*1+YY];
723 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
724 ix2 = shX + x[i_coord_offset+DIM*2+XX];
725 iy2 = shY + x[i_coord_offset+DIM*2+YY];
726 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
727 ix3 = shX + x[i_coord_offset+DIM*3+XX];
728 iy3 = shY + x[i_coord_offset+DIM*3+YY];
729 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
730
731 fix0 = 0.0;
732 fiy0 = 0.0;
733 fiz0 = 0.0;
734 fix1 = 0.0;
735 fiy1 = 0.0;
736 fiz1 = 0.0;
737 fix2 = 0.0;
738 fiy2 = 0.0;
739 fiz2 = 0.0;
740 fix3 = 0.0;
741 fiy3 = 0.0;
742 fiz3 = 0.0;
743
744 /* Start inner kernel loop */
745 for(jidx=j_index_start; jidx<j_index_end; jidx++)
746 {
747 /* Get j neighbor index, and coordinate index */
748 jnr = jjnr[jidx];
749 j_coord_offset = DIM*jnr;
750
751 /* load j atom coordinates */
752 jx0 = x[j_coord_offset+DIM*0+XX];
753 jy0 = x[j_coord_offset+DIM*0+YY];
754 jz0 = x[j_coord_offset+DIM*0+ZZ];
755 jx1 = x[j_coord_offset+DIM*1+XX];
756 jy1 = x[j_coord_offset+DIM*1+YY];
757 jz1 = x[j_coord_offset+DIM*1+ZZ];
758 jx2 = x[j_coord_offset+DIM*2+XX];
759 jy2 = x[j_coord_offset+DIM*2+YY];
760 jz2 = x[j_coord_offset+DIM*2+ZZ];
761 jx3 = x[j_coord_offset+DIM*3+XX];
762 jy3 = x[j_coord_offset+DIM*3+YY];
763 jz3 = x[j_coord_offset+DIM*3+ZZ];
764
765 /* Calculate displacement vector */
766 dx00 = ix0 - jx0;
767 dy00 = iy0 - jy0;
768 dz00 = iz0 - jz0;
769 dx11 = ix1 - jx1;
770 dy11 = iy1 - jy1;
771 dz11 = iz1 - jz1;
772 dx12 = ix1 - jx2;
773 dy12 = iy1 - jy2;
774 dz12 = iz1 - jz2;
775 dx13 = ix1 - jx3;
776 dy13 = iy1 - jy3;
777 dz13 = iz1 - jz3;
778 dx21 = ix2 - jx1;
779 dy21 = iy2 - jy1;
780 dz21 = iz2 - jz1;
781 dx22 = ix2 - jx2;
782 dy22 = iy2 - jy2;
783 dz22 = iz2 - jz2;
784 dx23 = ix2 - jx3;
785 dy23 = iy2 - jy3;
786 dz23 = iz2 - jz3;
787 dx31 = ix3 - jx1;
788 dy31 = iy3 - jy1;
789 dz31 = iz3 - jz1;
790 dx32 = ix3 - jx2;
791 dy32 = iy3 - jy2;
792 dz32 = iz3 - jz2;
793 dx33 = ix3 - jx3;
794 dy33 = iy3 - jy3;
795 dz33 = iz3 - jz3;
796
797 /* Calculate squared distance and things based on it */
798 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
799 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
800 rsq12 = dx12*dx12+dy12*dy12+dz12*dz12;
801 rsq13 = dx13*dx13+dy13*dy13+dz13*dz13;
802 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
803 rsq22 = dx22*dx22+dy22*dy22+dz22*dz22;
804 rsq23 = dx23*dx23+dy23*dy23+dz23*dz23;
805 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
806 rsq32 = dx32*dx32+dy32*dy32+dz32*dz32;
807 rsq33 = dx33*dx33+dy33*dy33+dz33*dz33;
808
809 rinv11 = gmx_invsqrt(rsq11);
810 rinv12 = gmx_invsqrt(rsq12);
811 rinv13 = gmx_invsqrt(rsq13);
812 rinv21 = gmx_invsqrt(rsq21);
813 rinv22 = gmx_invsqrt(rsq22);
814 rinv23 = gmx_invsqrt(rsq23);
815 rinv31 = gmx_invsqrt(rsq31);
816 rinv32 = gmx_invsqrt(rsq32);
817 rinv33 = gmx_invsqrt(rsq33);
818
819 rinvsq00 = 1.0/rsq00;
820 rinvsq11 = rinv11*rinv11;
821 rinvsq12 = rinv12*rinv12;
822 rinvsq13 = rinv13*rinv13;
823 rinvsq21 = rinv21*rinv21;
824 rinvsq22 = rinv22*rinv22;
825 rinvsq23 = rinv23*rinv23;
826 rinvsq31 = rinv31*rinv31;
827 rinvsq32 = rinv32*rinv32;
828 rinvsq33 = rinv33*rinv33;
829
830 /**************************
831 * CALCULATE INTERACTIONS *
832 **************************/
833
834 /* LENNARD-JONES DISPERSION/REPULSION */
835
836 rinvsix = rinvsq00*rinvsq00*rinvsq00;
837 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
838
839 fscal = fvdw;
840
841 /* Calculate temporary vectorial force */
842 tx = fscal*dx00;
843 ty = fscal*dy00;
844 tz = fscal*dz00;
845
846 /* Update vectorial force */
847 fix0 += tx;
848 fiy0 += ty;
849 fiz0 += tz;
850 f[j_coord_offset+DIM*0+XX] -= tx;
851 f[j_coord_offset+DIM*0+YY] -= ty;
852 f[j_coord_offset+DIM*0+ZZ] -= tz;
853
854 /**************************
855 * CALCULATE INTERACTIONS *
856 **************************/
857
858 /* REACTION-FIELD ELECTROSTATICS */
859 felec = qq11*(rinv11*rinvsq11-krf2);
860
861 fscal = felec;
862
863 /* Calculate temporary vectorial force */
864 tx = fscal*dx11;
865 ty = fscal*dy11;
866 tz = fscal*dz11;
867
868 /* Update vectorial force */
869 fix1 += tx;
870 fiy1 += ty;
871 fiz1 += tz;
872 f[j_coord_offset+DIM*1+XX] -= tx;
873 f[j_coord_offset+DIM*1+YY] -= ty;
874 f[j_coord_offset+DIM*1+ZZ] -= tz;
875
876 /**************************
877 * CALCULATE INTERACTIONS *
878 **************************/
879
880 /* REACTION-FIELD ELECTROSTATICS */
881 felec = qq12*(rinv12*rinvsq12-krf2);
882
883 fscal = felec;
884
885 /* Calculate temporary vectorial force */
886 tx = fscal*dx12;
887 ty = fscal*dy12;
888 tz = fscal*dz12;
889
890 /* Update vectorial force */
891 fix1 += tx;
892 fiy1 += ty;
893 fiz1 += tz;
894 f[j_coord_offset+DIM*2+XX] -= tx;
895 f[j_coord_offset+DIM*2+YY] -= ty;
896 f[j_coord_offset+DIM*2+ZZ] -= tz;
897
898 /**************************
899 * CALCULATE INTERACTIONS *
900 **************************/
901
902 /* REACTION-FIELD ELECTROSTATICS */
903 felec = qq13*(rinv13*rinvsq13-krf2);
904
905 fscal = felec;
906
907 /* Calculate temporary vectorial force */
908 tx = fscal*dx13;
909 ty = fscal*dy13;
910 tz = fscal*dz13;
911
912 /* Update vectorial force */
913 fix1 += tx;
914 fiy1 += ty;
915 fiz1 += tz;
916 f[j_coord_offset+DIM*3+XX] -= tx;
917 f[j_coord_offset+DIM*3+YY] -= ty;
918 f[j_coord_offset+DIM*3+ZZ] -= tz;
919
920 /**************************
921 * CALCULATE INTERACTIONS *
922 **************************/
923
924 /* REACTION-FIELD ELECTROSTATICS */
925 felec = qq21*(rinv21*rinvsq21-krf2);
926
927 fscal = felec;
928
929 /* Calculate temporary vectorial force */
930 tx = fscal*dx21;
931 ty = fscal*dy21;
932 tz = fscal*dz21;
933
934 /* Update vectorial force */
935 fix2 += tx;
936 fiy2 += ty;
937 fiz2 += tz;
938 f[j_coord_offset+DIM*1+XX] -= tx;
939 f[j_coord_offset+DIM*1+YY] -= ty;
940 f[j_coord_offset+DIM*1+ZZ] -= tz;
941
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
945
946 /* REACTION-FIELD ELECTROSTATICS */
947 felec = qq22*(rinv22*rinvsq22-krf2);
948
949 fscal = felec;
950
951 /* Calculate temporary vectorial force */
952 tx = fscal*dx22;
953 ty = fscal*dy22;
954 tz = fscal*dz22;
955
956 /* Update vectorial force */
957 fix2 += tx;
958 fiy2 += ty;
959 fiz2 += tz;
960 f[j_coord_offset+DIM*2+XX] -= tx;
961 f[j_coord_offset+DIM*2+YY] -= ty;
962 f[j_coord_offset+DIM*2+ZZ] -= tz;
963
964 /**************************
965 * CALCULATE INTERACTIONS *
966 **************************/
967
968 /* REACTION-FIELD ELECTROSTATICS */
969 felec = qq23*(rinv23*rinvsq23-krf2);
970
971 fscal = felec;
972
973 /* Calculate temporary vectorial force */
974 tx = fscal*dx23;
975 ty = fscal*dy23;
976 tz = fscal*dz23;
977
978 /* Update vectorial force */
979 fix2 += tx;
980 fiy2 += ty;
981 fiz2 += tz;
982 f[j_coord_offset+DIM*3+XX] -= tx;
983 f[j_coord_offset+DIM*3+YY] -= ty;
984 f[j_coord_offset+DIM*3+ZZ] -= tz;
985
986 /**************************
987 * CALCULATE INTERACTIONS *
988 **************************/
989
990 /* REACTION-FIELD ELECTROSTATICS */
991 felec = qq31*(rinv31*rinvsq31-krf2);
992
993 fscal = felec;
994
995 /* Calculate temporary vectorial force */
996 tx = fscal*dx31;
997 ty = fscal*dy31;
998 tz = fscal*dz31;
999
1000 /* Update vectorial force */
1001 fix3 += tx;
1002 fiy3 += ty;
1003 fiz3 += tz;
1004 f[j_coord_offset+DIM*1+XX] -= tx;
1005 f[j_coord_offset+DIM*1+YY] -= ty;
1006 f[j_coord_offset+DIM*1+ZZ] -= tz;
1007
1008 /**************************
1009 * CALCULATE INTERACTIONS *
1010 **************************/
1011
1012 /* REACTION-FIELD ELECTROSTATICS */
1013 felec = qq32*(rinv32*rinvsq32-krf2);
1014
1015 fscal = felec;
1016
1017 /* Calculate temporary vectorial force */
1018 tx = fscal*dx32;
1019 ty = fscal*dy32;
1020 tz = fscal*dz32;
1021
1022 /* Update vectorial force */
1023 fix3 += tx;
1024 fiy3 += ty;
1025 fiz3 += tz;
1026 f[j_coord_offset+DIM*2+XX] -= tx;
1027 f[j_coord_offset+DIM*2+YY] -= ty;
1028 f[j_coord_offset+DIM*2+ZZ] -= tz;
1029
1030 /**************************
1031 * CALCULATE INTERACTIONS *
1032 **************************/
1033
1034 /* REACTION-FIELD ELECTROSTATICS */
1035 felec = qq33*(rinv33*rinvsq33-krf2);
1036
1037 fscal = felec;
1038
1039 /* Calculate temporary vectorial force */
1040 tx = fscal*dx33;
1041 ty = fscal*dy33;
1042 tz = fscal*dz33;
1043
1044 /* Update vectorial force */
1045 fix3 += tx;
1046 fiy3 += ty;
1047 fiz3 += tz;
1048 f[j_coord_offset+DIM*3+XX] -= tx;
1049 f[j_coord_offset+DIM*3+YY] -= ty;
1050 f[j_coord_offset+DIM*3+ZZ] -= tz;
1051
1052 /* Inner loop uses 261 flops */
1053 }
1054 /* End of innermost loop */
1055
1056 tx = ty = tz = 0;
1057 f[i_coord_offset+DIM*0+XX] += fix0;
1058 f[i_coord_offset+DIM*0+YY] += fiy0;
1059 f[i_coord_offset+DIM*0+ZZ] += fiz0;
1060 tx += fix0;
1061 ty += fiy0;
1062 tz += fiz0;
1063 f[i_coord_offset+DIM*1+XX] += fix1;
1064 f[i_coord_offset+DIM*1+YY] += fiy1;
1065 f[i_coord_offset+DIM*1+ZZ] += fiz1;
1066 tx += fix1;
1067 ty += fiy1;
1068 tz += fiz1;
1069 f[i_coord_offset+DIM*2+XX] += fix2;
1070 f[i_coord_offset+DIM*2+YY] += fiy2;
1071 f[i_coord_offset+DIM*2+ZZ] += fiz2;
1072 tx += fix2;
1073 ty += fiy2;
1074 tz += fiz2;
1075 f[i_coord_offset+DIM*3+XX] += fix3;
1076 f[i_coord_offset+DIM*3+YY] += fiy3;
1077 f[i_coord_offset+DIM*3+ZZ] += fiz3;
1078 tx += fix3;
1079 ty += fiy3;
1080 tz += fiz3;
1081 fshift[i_shift_offset+XX] += tx;
1082 fshift[i_shift_offset+YY] += ty;
1083 fshift[i_shift_offset+ZZ] += tz;
1084
1085 /* Increment number of inner iterations */
1086 inneriter += j_index_end - j_index_start;
1087
1088 /* Outer loop uses 39 flops */
1089 }
1090
1091 /* Increment number of outer iterations */
1092 outeriter += nri;
1093
1094 /* Update outer/inner flops */
1095
1096 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*261);
1097 }
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