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Remove all unnecessary HAVE_CONFIG_H
[gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_kernel_c / nb_kernel_ElecEw_VdwCSTab_GeomW4P1_c.c
blob6676e7de53702349a1fad239e2fb7d769ba43f48
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
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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_ElecEw_VdwCSTab_GeomW4P1_VF_c
49 * Electrostatics interaction: Ewald
50 * VdW interaction: CubicSplineTable
51 * Geometry: Water4-Particle
52 * Calculate force/pot: PotentialAndForce
53 */
54 void
55 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_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 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
81 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
82 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
83 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
84 real velec,felec,velecsum,facel,crf,krf,krf2;
85 real *charge;
86 int nvdwtype;
87 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
88 int *vdwtype;
89 real *vdwparam;
90 int vfitab;
91 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
92 real *vftab;
93 int ewitab;
94 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
95 real *ewtab;
96
97 x = xx[0];
98 f = ff[0];
99
100 nri = nlist->nri;
101 iinr = nlist->iinr;
102 jindex = nlist->jindex;
103 jjnr = nlist->jjnr;
104 shiftidx = nlist->shift;
105 gid = nlist->gid;
106 shiftvec = fr->shift_vec[0];
107 fshift = fr->fshift[0];
108 facel = fr->epsfac;
109 charge = mdatoms->chargeA;
110 nvdwtype = fr->ntype;
111 vdwparam = fr->nbfp;
112 vdwtype = mdatoms->typeA;
113
114 vftab = kernel_data->table_vdw->data;
115 vftabscale = kernel_data->table_vdw->scale;
116
117 sh_ewald = fr->ic->sh_ewald;
118 ewtab = fr->ic->tabq_coul_FDV0;
119 ewtabscale = fr->ic->tabq_scale;
120 ewtabhalfspace = 0.5/ewtabscale;
121
122 /* Setup water-specific parameters */
123 inr = nlist->iinr[0];
124 iq1 = facel*charge[inr+1];
125 iq2 = facel*charge[inr+2];
126 iq3 = facel*charge[inr+3];
127 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
128
129 outeriter = 0;
130 inneriter = 0;
131
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
134 {
135 /* Load shift vector for this list */
136 i_shift_offset = DIM*shiftidx[iidx];
137 shX = shiftvec[i_shift_offset+XX];
138 shY = shiftvec[i_shift_offset+YY];
139 shZ = shiftvec[i_shift_offset+ZZ];
140
141 /* Load limits for loop over neighbors */
142 j_index_start = jindex[iidx];
143 j_index_end = jindex[iidx+1];
144
145 /* Get outer coordinate index */
146 inr = iinr[iidx];
147 i_coord_offset = DIM*inr;
148
149 /* Load i particle coords and add shift vector */
150 ix0 = shX + x[i_coord_offset+DIM*0+XX];
151 iy0 = shY + x[i_coord_offset+DIM*0+YY];
152 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
153 ix1 = shX + x[i_coord_offset+DIM*1+XX];
154 iy1 = shY + x[i_coord_offset+DIM*1+YY];
155 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
156 ix2 = shX + x[i_coord_offset+DIM*2+XX];
157 iy2 = shY + x[i_coord_offset+DIM*2+YY];
158 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
159 ix3 = shX + x[i_coord_offset+DIM*3+XX];
160 iy3 = shY + x[i_coord_offset+DIM*3+YY];
161 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
162
163 fix0 = 0.0;
164 fiy0 = 0.0;
165 fiz0 = 0.0;
166 fix1 = 0.0;
167 fiy1 = 0.0;
168 fiz1 = 0.0;
169 fix2 = 0.0;
170 fiy2 = 0.0;
171 fiz2 = 0.0;
172 fix3 = 0.0;
173 fiy3 = 0.0;
174 fiz3 = 0.0;
175
176 /* Reset potential sums */
177 velecsum = 0.0;
178 vvdwsum = 0.0;
179
180 /* Start inner kernel loop */
181 for(jidx=j_index_start; jidx<j_index_end; jidx++)
182 {
183 /* Get j neighbor index, and coordinate index */
184 jnr = jjnr[jidx];
185 j_coord_offset = DIM*jnr;
186
187 /* load j atom coordinates */
188 jx0 = x[j_coord_offset+DIM*0+XX];
189 jy0 = x[j_coord_offset+DIM*0+YY];
190 jz0 = x[j_coord_offset+DIM*0+ZZ];
191
192 /* Calculate displacement vector */
193 dx00 = ix0 - jx0;
194 dy00 = iy0 - jy0;
195 dz00 = iz0 - jz0;
196 dx10 = ix1 - jx0;
197 dy10 = iy1 - jy0;
198 dz10 = iz1 - jz0;
199 dx20 = ix2 - jx0;
200 dy20 = iy2 - jy0;
201 dz20 = iz2 - jz0;
202 dx30 = ix3 - jx0;
203 dy30 = iy3 - jy0;
204 dz30 = iz3 - jz0;
205
206 /* Calculate squared distance and things based on it */
207 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
208 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
209 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
210 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
211
212 rinv00 = gmx_invsqrt(rsq00);
213 rinv10 = gmx_invsqrt(rsq10);
214 rinv20 = gmx_invsqrt(rsq20);
215 rinv30 = gmx_invsqrt(rsq30);
216
217 rinvsq10 = rinv10*rinv10;
218 rinvsq20 = rinv20*rinv20;
219 rinvsq30 = rinv30*rinv30;
220
221 /* Load parameters for j particles */
222 jq0 = charge[jnr+0];
223 vdwjidx0 = 2*vdwtype[jnr+0];
224
225 /**************************
226 * CALCULATE INTERACTIONS *
227 **************************/
228
229 r00 = rsq00*rinv00;
230
231 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
232 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
233
234 /* Calculate table index by multiplying r with table scale and truncate to integer */
235 rt = r00*vftabscale;
236 vfitab = rt;
237 vfeps = rt-vfitab;
238 vfitab = 2*4*vfitab;
239
240 /* CUBIC SPLINE TABLE DISPERSION */
241 vfitab += 0;
242 Y = vftab[vfitab];
243 F = vftab[vfitab+1];
244 Geps = vfeps*vftab[vfitab+2];
245 Heps2 = vfeps*vfeps*vftab[vfitab+3];
246 Fp = F+Geps+Heps2;
247 VV = Y+vfeps*Fp;
248 vvdw6 = c6_00*VV;
249 FF = Fp+Geps+2.0*Heps2;
250 fvdw6 = c6_00*FF;
251
252 /* CUBIC SPLINE TABLE REPULSION */
253 Y = vftab[vfitab+4];
254 F = vftab[vfitab+5];
255 Geps = vfeps*vftab[vfitab+6];
256 Heps2 = vfeps*vfeps*vftab[vfitab+7];
257 Fp = F+Geps+Heps2;
258 VV = Y+vfeps*Fp;
259 vvdw12 = c12_00*VV;
260 FF = Fp+Geps+2.0*Heps2;
261 fvdw12 = c12_00*FF;
262 vvdw = vvdw12+vvdw6;
263 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
264
265 /* Update potential sums from outer loop */
266 vvdwsum += vvdw;
267
268 fscal = fvdw;
269
270 /* Calculate temporary vectorial force */
271 tx = fscal*dx00;
272 ty = fscal*dy00;
273 tz = fscal*dz00;
274
275 /* Update vectorial force */
276 fix0 += tx;
277 fiy0 += ty;
278 fiz0 += tz;
279 f[j_coord_offset+DIM*0+XX] -= tx;
280 f[j_coord_offset+DIM*0+YY] -= ty;
281 f[j_coord_offset+DIM*0+ZZ] -= tz;
282
283 /**************************
284 * CALCULATE INTERACTIONS *
285 **************************/
286
287 r10 = rsq10*rinv10;
288
289 qq10 = iq1*jq0;
290
291 /* EWALD ELECTROSTATICS */
292
293 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
294 ewrt = r10*ewtabscale;
295 ewitab = ewrt;
296 eweps = ewrt-ewitab;
297 ewitab = 4*ewitab;
298 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
299 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
300 felec = qq10*rinv10*(rinvsq10-felec);
301
302 /* Update potential sums from outer loop */
303 velecsum += velec;
304
305 fscal = felec;
306
307 /* Calculate temporary vectorial force */
308 tx = fscal*dx10;
309 ty = fscal*dy10;
310 tz = fscal*dz10;
311
312 /* Update vectorial force */
313 fix1 += tx;
314 fiy1 += ty;
315 fiz1 += tz;
316 f[j_coord_offset+DIM*0+XX] -= tx;
317 f[j_coord_offset+DIM*0+YY] -= ty;
318 f[j_coord_offset+DIM*0+ZZ] -= tz;
319
320 /**************************
321 * CALCULATE INTERACTIONS *
322 **************************/
323
324 r20 = rsq20*rinv20;
325
326 qq20 = iq2*jq0;
327
328 /* EWALD ELECTROSTATICS */
329
330 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
331 ewrt = r20*ewtabscale;
332 ewitab = ewrt;
333 eweps = ewrt-ewitab;
334 ewitab = 4*ewitab;
335 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
336 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
337 felec = qq20*rinv20*(rinvsq20-felec);
338
339 /* Update potential sums from outer loop */
340 velecsum += velec;
341
342 fscal = felec;
343
344 /* Calculate temporary vectorial force */
345 tx = fscal*dx20;
346 ty = fscal*dy20;
347 tz = fscal*dz20;
348
349 /* Update vectorial force */
350 fix2 += tx;
351 fiy2 += ty;
352 fiz2 += tz;
353 f[j_coord_offset+DIM*0+XX] -= tx;
354 f[j_coord_offset+DIM*0+YY] -= ty;
355 f[j_coord_offset+DIM*0+ZZ] -= tz;
356
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
360
361 r30 = rsq30*rinv30;
362
363 qq30 = iq3*jq0;
364
365 /* EWALD ELECTROSTATICS */
366
367 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
368 ewrt = r30*ewtabscale;
369 ewitab = ewrt;
370 eweps = ewrt-ewitab;
371 ewitab = 4*ewitab;
372 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
373 velec = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
374 felec = qq30*rinv30*(rinvsq30-felec);
375
376 /* Update potential sums from outer loop */
377 velecsum += velec;
378
379 fscal = felec;
380
381 /* Calculate temporary vectorial force */
382 tx = fscal*dx30;
383 ty = fscal*dy30;
384 tz = fscal*dz30;
385
386 /* Update vectorial force */
387 fix3 += tx;
388 fiy3 += ty;
389 fiz3 += tz;
390 f[j_coord_offset+DIM*0+XX] -= tx;
391 f[j_coord_offset+DIM*0+YY] -= ty;
392 f[j_coord_offset+DIM*0+ZZ] -= tz;
393
394 /* Inner loop uses 178 flops */
395 }
396 /* End of innermost loop */
397
398 tx = ty = tz = 0;
399 f[i_coord_offset+DIM*0+XX] += fix0;
400 f[i_coord_offset+DIM*0+YY] += fiy0;
401 f[i_coord_offset+DIM*0+ZZ] += fiz0;
402 tx += fix0;
403 ty += fiy0;
404 tz += fiz0;
405 f[i_coord_offset+DIM*1+XX] += fix1;
406 f[i_coord_offset+DIM*1+YY] += fiy1;
407 f[i_coord_offset+DIM*1+ZZ] += fiz1;
408 tx += fix1;
409 ty += fiy1;
410 tz += fiz1;
411 f[i_coord_offset+DIM*2+XX] += fix2;
412 f[i_coord_offset+DIM*2+YY] += fiy2;
413 f[i_coord_offset+DIM*2+ZZ] += fiz2;
414 tx += fix2;
415 ty += fiy2;
416 tz += fiz2;
417 f[i_coord_offset+DIM*3+XX] += fix3;
418 f[i_coord_offset+DIM*3+YY] += fiy3;
419 f[i_coord_offset+DIM*3+ZZ] += fiz3;
420 tx += fix3;
421 ty += fiy3;
422 tz += fiz3;
423 fshift[i_shift_offset+XX] += tx;
424 fshift[i_shift_offset+YY] += ty;
425 fshift[i_shift_offset+ZZ] += tz;
426
427 ggid = gid[iidx];
428 /* Update potential energies */
429 kernel_data->energygrp_elec[ggid] += velecsum;
430 kernel_data->energygrp_vdw[ggid] += vvdwsum;
431
432 /* Increment number of inner iterations */
433 inneriter += j_index_end - j_index_start;
434
435 /* Outer loop uses 41 flops */
436 }
437
438 /* Increment number of outer iterations */
439 outeriter += nri;
440
441 /* Update outer/inner flops */
442
443 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*178);
444 }
445 /*
446 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
447 * Electrostatics interaction: Ewald
448 * VdW interaction: CubicSplineTable
449 * Geometry: Water4-Particle
450 * Calculate force/pot: Force
451 */
452 void
453 nb_kernel_ElecEw_VdwCSTab_GeomW4P1_F_c
454 (t_nblist * gmx_restrict nlist,
455 rvec * gmx_restrict xx,
456 rvec * gmx_restrict ff,
457 t_forcerec * gmx_restrict fr,
458 t_mdatoms * gmx_restrict mdatoms,
459 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
460 t_nrnb * gmx_restrict nrnb)
461 {
462 int i_shift_offset,i_coord_offset,j_coord_offset;
463 int j_index_start,j_index_end;
464 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
465 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
466 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
467 real *shiftvec,*fshift,*x,*f;
468 int vdwioffset0;
469 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
470 int vdwioffset1;
471 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
472 int vdwioffset2;
473 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
474 int vdwioffset3;
475 real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
476 int vdwjidx0;
477 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
478 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
479 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
480 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
481 real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30;
482 real velec,felec,velecsum,facel,crf,krf,krf2;
483 real *charge;
484 int nvdwtype;
485 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
486 int *vdwtype;
487 real *vdwparam;
488 int vfitab;
489 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
490 real *vftab;
491 int ewitab;
492 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
493 real *ewtab;
494
495 x = xx[0];
496 f = ff[0];
497
498 nri = nlist->nri;
499 iinr = nlist->iinr;
500 jindex = nlist->jindex;
501 jjnr = nlist->jjnr;
502 shiftidx = nlist->shift;
503 gid = nlist->gid;
504 shiftvec = fr->shift_vec[0];
505 fshift = fr->fshift[0];
506 facel = fr->epsfac;
507 charge = mdatoms->chargeA;
508 nvdwtype = fr->ntype;
509 vdwparam = fr->nbfp;
510 vdwtype = mdatoms->typeA;
511
512 vftab = kernel_data->table_vdw->data;
513 vftabscale = kernel_data->table_vdw->scale;
514
515 sh_ewald = fr->ic->sh_ewald;
516 ewtab = fr->ic->tabq_coul_F;
517 ewtabscale = fr->ic->tabq_scale;
518 ewtabhalfspace = 0.5/ewtabscale;
519
520 /* Setup water-specific parameters */
521 inr = nlist->iinr[0];
522 iq1 = facel*charge[inr+1];
523 iq2 = facel*charge[inr+2];
524 iq3 = facel*charge[inr+3];
525 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
526
527 outeriter = 0;
528 inneriter = 0;
529
530 /* Start outer loop over neighborlists */
531 for(iidx=0; iidx<nri; iidx++)
532 {
533 /* Load shift vector for this list */
534 i_shift_offset = DIM*shiftidx[iidx];
535 shX = shiftvec[i_shift_offset+XX];
536 shY = shiftvec[i_shift_offset+YY];
537 shZ = shiftvec[i_shift_offset+ZZ];
538
539 /* Load limits for loop over neighbors */
540 j_index_start = jindex[iidx];
541 j_index_end = jindex[iidx+1];
542
543 /* Get outer coordinate index */
544 inr = iinr[iidx];
545 i_coord_offset = DIM*inr;
546
547 /* Load i particle coords and add shift vector */
548 ix0 = shX + x[i_coord_offset+DIM*0+XX];
549 iy0 = shY + x[i_coord_offset+DIM*0+YY];
550 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
551 ix1 = shX + x[i_coord_offset+DIM*1+XX];
552 iy1 = shY + x[i_coord_offset+DIM*1+YY];
553 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
554 ix2 = shX + x[i_coord_offset+DIM*2+XX];
555 iy2 = shY + x[i_coord_offset+DIM*2+YY];
556 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
557 ix3 = shX + x[i_coord_offset+DIM*3+XX];
558 iy3 = shY + x[i_coord_offset+DIM*3+YY];
559 iz3 = shZ + x[i_coord_offset+DIM*3+ZZ];
560
561 fix0 = 0.0;
562 fiy0 = 0.0;
563 fiz0 = 0.0;
564 fix1 = 0.0;
565 fiy1 = 0.0;
566 fiz1 = 0.0;
567 fix2 = 0.0;
568 fiy2 = 0.0;
569 fiz2 = 0.0;
570 fix3 = 0.0;
571 fiy3 = 0.0;
572 fiz3 = 0.0;
573
574 /* Start inner kernel loop */
575 for(jidx=j_index_start; jidx<j_index_end; jidx++)
576 {
577 /* Get j neighbor index, and coordinate index */
578 jnr = jjnr[jidx];
579 j_coord_offset = DIM*jnr;
580
581 /* load j atom coordinates */
582 jx0 = x[j_coord_offset+DIM*0+XX];
583 jy0 = x[j_coord_offset+DIM*0+YY];
584 jz0 = x[j_coord_offset+DIM*0+ZZ];
585
586 /* Calculate displacement vector */
587 dx00 = ix0 - jx0;
588 dy00 = iy0 - jy0;
589 dz00 = iz0 - jz0;
590 dx10 = ix1 - jx0;
591 dy10 = iy1 - jy0;
592 dz10 = iz1 - jz0;
593 dx20 = ix2 - jx0;
594 dy20 = iy2 - jy0;
595 dz20 = iz2 - jz0;
596 dx30 = ix3 - jx0;
597 dy30 = iy3 - jy0;
598 dz30 = iz3 - jz0;
599
600 /* Calculate squared distance and things based on it */
601 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
602 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
603 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
604 rsq30 = dx30*dx30+dy30*dy30+dz30*dz30;
605
606 rinv00 = gmx_invsqrt(rsq00);
607 rinv10 = gmx_invsqrt(rsq10);
608 rinv20 = gmx_invsqrt(rsq20);
609 rinv30 = gmx_invsqrt(rsq30);
610
611 rinvsq10 = rinv10*rinv10;
612 rinvsq20 = rinv20*rinv20;
613 rinvsq30 = rinv30*rinv30;
614
615 /* Load parameters for j particles */
616 jq0 = charge[jnr+0];
617 vdwjidx0 = 2*vdwtype[jnr+0];
618
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
622
623 r00 = rsq00*rinv00;
624
625 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
626 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
627
628 /* Calculate table index by multiplying r with table scale and truncate to integer */
629 rt = r00*vftabscale;
630 vfitab = rt;
631 vfeps = rt-vfitab;
632 vfitab = 2*4*vfitab;
633
634 /* CUBIC SPLINE TABLE DISPERSION */
635 vfitab += 0;
636 F = vftab[vfitab+1];
637 Geps = vfeps*vftab[vfitab+2];
638 Heps2 = vfeps*vfeps*vftab[vfitab+3];
639 Fp = F+Geps+Heps2;
640 FF = Fp+Geps+2.0*Heps2;
641 fvdw6 = c6_00*FF;
642
643 /* CUBIC SPLINE TABLE REPULSION */
644 F = vftab[vfitab+5];
645 Geps = vfeps*vftab[vfitab+6];
646 Heps2 = vfeps*vfeps*vftab[vfitab+7];
647 Fp = F+Geps+Heps2;
648 FF = Fp+Geps+2.0*Heps2;
649 fvdw12 = c12_00*FF;
650 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
651
652 fscal = fvdw;
653
654 /* Calculate temporary vectorial force */
655 tx = fscal*dx00;
656 ty = fscal*dy00;
657 tz = fscal*dz00;
658
659 /* Update vectorial force */
660 fix0 += tx;
661 fiy0 += ty;
662 fiz0 += tz;
663 f[j_coord_offset+DIM*0+XX] -= tx;
664 f[j_coord_offset+DIM*0+YY] -= ty;
665 f[j_coord_offset+DIM*0+ZZ] -= tz;
666
667 /**************************
668 * CALCULATE INTERACTIONS *
669 **************************/
670
671 r10 = rsq10*rinv10;
672
673 qq10 = iq1*jq0;
674
675 /* EWALD ELECTROSTATICS */
676
677 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
678 ewrt = r10*ewtabscale;
679 ewitab = ewrt;
680 eweps = ewrt-ewitab;
681 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
682 felec = qq10*rinv10*(rinvsq10-felec);
683
684 fscal = felec;
685
686 /* Calculate temporary vectorial force */
687 tx = fscal*dx10;
688 ty = fscal*dy10;
689 tz = fscal*dz10;
690
691 /* Update vectorial force */
692 fix1 += tx;
693 fiy1 += ty;
694 fiz1 += tz;
695 f[j_coord_offset+DIM*0+XX] -= tx;
696 f[j_coord_offset+DIM*0+YY] -= ty;
697 f[j_coord_offset+DIM*0+ZZ] -= tz;
698
699 /**************************
700 * CALCULATE INTERACTIONS *
701 **************************/
702
703 r20 = rsq20*rinv20;
704
705 qq20 = iq2*jq0;
706
707 /* EWALD ELECTROSTATICS */
708
709 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
710 ewrt = r20*ewtabscale;
711 ewitab = ewrt;
712 eweps = ewrt-ewitab;
713 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
714 felec = qq20*rinv20*(rinvsq20-felec);
715
716 fscal = felec;
717
718 /* Calculate temporary vectorial force */
719 tx = fscal*dx20;
720 ty = fscal*dy20;
721 tz = fscal*dz20;
722
723 /* Update vectorial force */
724 fix2 += tx;
725 fiy2 += ty;
726 fiz2 += tz;
727 f[j_coord_offset+DIM*0+XX] -= tx;
728 f[j_coord_offset+DIM*0+YY] -= ty;
729 f[j_coord_offset+DIM*0+ZZ] -= tz;
730
731 /**************************
732 * CALCULATE INTERACTIONS *
733 **************************/
734
735 r30 = rsq30*rinv30;
736
737 qq30 = iq3*jq0;
738
739 /* EWALD ELECTROSTATICS */
740
741 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
742 ewrt = r30*ewtabscale;
743 ewitab = ewrt;
744 eweps = ewrt-ewitab;
745 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
746 felec = qq30*rinv30*(rinvsq30-felec);
747
748 fscal = felec;
749
750 /* Calculate temporary vectorial force */
751 tx = fscal*dx30;
752 ty = fscal*dy30;
753 tz = fscal*dz30;
754
755 /* Update vectorial force */
756 fix3 += tx;
757 fiy3 += ty;
758 fiz3 += tz;
759 f[j_coord_offset+DIM*0+XX] -= tx;
760 f[j_coord_offset+DIM*0+YY] -= ty;
761 f[j_coord_offset+DIM*0+ZZ] -= tz;
762
763 /* Inner loop uses 149 flops */
764 }
765 /* End of innermost loop */
766
767 tx = ty = tz = 0;
768 f[i_coord_offset+DIM*0+XX] += fix0;
769 f[i_coord_offset+DIM*0+YY] += fiy0;
770 f[i_coord_offset+DIM*0+ZZ] += fiz0;
771 tx += fix0;
772 ty += fiy0;
773 tz += fiz0;
774 f[i_coord_offset+DIM*1+XX] += fix1;
775 f[i_coord_offset+DIM*1+YY] += fiy1;
776 f[i_coord_offset+DIM*1+ZZ] += fiz1;
777 tx += fix1;
778 ty += fiy1;
779 tz += fiz1;
780 f[i_coord_offset+DIM*2+XX] += fix2;
781 f[i_coord_offset+DIM*2+YY] += fiy2;
782 f[i_coord_offset+DIM*2+ZZ] += fiz2;
783 tx += fix2;
784 ty += fiy2;
785 tz += fiz2;
786 f[i_coord_offset+DIM*3+XX] += fix3;
787 f[i_coord_offset+DIM*3+YY] += fiy3;
788 f[i_coord_offset+DIM*3+ZZ] += fiz3;
789 tx += fix3;
790 ty += fiy3;
791 tz += fiz3;
792 fshift[i_shift_offset+XX] += tx;
793 fshift[i_shift_offset+YY] += ty;
794 fshift[i_shift_offset+ZZ] += tz;
795
796 /* Increment number of inner iterations */
797 inneriter += j_index_end - j_index_start;
798
799 /* Outer loop uses 39 flops */
800 }
801
802 /* Increment number of outer iterations */
803 outeriter += nri;
804
805 /* Update outer/inner flops */
806
807 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*149);
808 }
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