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36 * Note: this file was generated by the GROMACS c kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
48 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3P1_VF_c
49 * Electrostatics interaction: Ewald
50 * VdW interaction: None
51 * Geometry: Water3-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecEw_VdwNone_GeomW3P1_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)
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;
71 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
73 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
75 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
77 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
78 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
79 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
80 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
81 real velec,felec,velecsum,facel,crf,krf,krf2;
84 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
92 jindex = nlist->jindex;
94 shiftidx = nlist->shift;
96 shiftvec = fr->shift_vec[0];
97 fshift = fr->fshift[0];
99 charge = mdatoms->chargeA;
101 sh_ewald = fr->ic->sh_ewald;
102 ewtab = fr->ic->tabq_coul_FDV0;
103 ewtabscale = fr->ic->tabq_scale;
104 ewtabhalfspace = 0.5/ewtabscale;
106 /* Setup water-specific parameters */
107 inr = nlist->iinr[0];
108 iq0 = facel*charge[inr+0];
109 iq1 = facel*charge[inr+1];
110 iq2 = facel*charge[inr+2];
115 /* Start outer loop over neighborlists */
116 for(iidx=0; iidx<nri; iidx++)
118 /* Load shift vector for this list */
119 i_shift_offset = DIM*shiftidx[iidx];
120 shX = shiftvec[i_shift_offset+XX];
121 shY = shiftvec[i_shift_offset+YY];
122 shZ = shiftvec[i_shift_offset+ZZ];
124 /* Load limits for loop over neighbors */
125 j_index_start = jindex[iidx];
126 j_index_end = jindex[iidx+1];
128 /* Get outer coordinate index */
130 i_coord_offset = DIM*inr;
132 /* Load i particle coords and add shift vector */
133 ix0 = shX + x[i_coord_offset+DIM*0+XX];
134 iy0 = shY + x[i_coord_offset+DIM*0+YY];
135 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
136 ix1 = shX + x[i_coord_offset+DIM*1+XX];
137 iy1 = shY + x[i_coord_offset+DIM*1+YY];
138 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
139 ix2 = shX + x[i_coord_offset+DIM*2+XX];
140 iy2 = shY + x[i_coord_offset+DIM*2+YY];
141 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
153 /* Reset potential sums */
156 /* Start inner kernel loop */
157 for(jidx=j_index_start; jidx<j_index_end; jidx++)
159 /* Get j neighbor index, and coordinate index */
161 j_coord_offset = DIM*jnr;
163 /* load j atom coordinates */
164 jx0 = x[j_coord_offset+DIM*0+XX];
165 jy0 = x[j_coord_offset+DIM*0+YY];
166 jz0 = x[j_coord_offset+DIM*0+ZZ];
168 /* Calculate displacement vector */
179 /* Calculate squared distance and things based on it */
180 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
181 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
182 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
184 rinv00 = gmx_invsqrt(rsq00);
185 rinv10 = gmx_invsqrt(rsq10);
186 rinv20 = gmx_invsqrt(rsq20);
188 rinvsq00 = rinv00*rinv00;
189 rinvsq10 = rinv10*rinv10;
190 rinvsq20 = rinv20*rinv20;
192 /* Load parameters for j particles */
195 /**************************
196 * CALCULATE INTERACTIONS *
197 **************************/
203 /* EWALD ELECTROSTATICS */
205 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
206 ewrt = r00*ewtabscale;
210 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
211 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
212 felec = qq00*rinv00*(rinvsq00-felec);
214 /* Update potential sums from outer loop */
219 /* Calculate temporary vectorial force */
224 /* Update vectorial force */
228 f[j_coord_offset+DIM*0+XX] -= tx;
229 f[j_coord_offset+DIM*0+YY] -= ty;
230 f[j_coord_offset+DIM*0+ZZ] -= tz;
232 /**************************
233 * CALCULATE INTERACTIONS *
234 **************************/
240 /* EWALD ELECTROSTATICS */
242 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
243 ewrt = r10*ewtabscale;
247 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
248 velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
249 felec = qq10*rinv10*(rinvsq10-felec);
251 /* Update potential sums from outer loop */
256 /* Calculate temporary vectorial force */
261 /* Update vectorial force */
265 f[j_coord_offset+DIM*0+XX] -= tx;
266 f[j_coord_offset+DIM*0+YY] -= ty;
267 f[j_coord_offset+DIM*0+ZZ] -= tz;
269 /**************************
270 * CALCULATE INTERACTIONS *
271 **************************/
277 /* EWALD ELECTROSTATICS */
279 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
280 ewrt = r20*ewtabscale;
284 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
285 velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
286 felec = qq20*rinv20*(rinvsq20-felec);
288 /* Update potential sums from outer loop */
293 /* Calculate temporary vectorial force */
298 /* Update vectorial force */
302 f[j_coord_offset+DIM*0+XX] -= tx;
303 f[j_coord_offset+DIM*0+YY] -= ty;
304 f[j_coord_offset+DIM*0+ZZ] -= tz;
306 /* Inner loop uses 123 flops */
308 /* End of innermost loop */
311 f[i_coord_offset+DIM*0+XX] += fix0;
312 f[i_coord_offset+DIM*0+YY] += fiy0;
313 f[i_coord_offset+DIM*0+ZZ] += fiz0;
317 f[i_coord_offset+DIM*1+XX] += fix1;
318 f[i_coord_offset+DIM*1+YY] += fiy1;
319 f[i_coord_offset+DIM*1+ZZ] += fiz1;
323 f[i_coord_offset+DIM*2+XX] += fix2;
324 f[i_coord_offset+DIM*2+YY] += fiy2;
325 f[i_coord_offset+DIM*2+ZZ] += fiz2;
329 fshift[i_shift_offset+XX] += tx;
330 fshift[i_shift_offset+YY] += ty;
331 fshift[i_shift_offset+ZZ] += tz;
334 /* Update potential energies */
335 kernel_data->energygrp_elec[ggid] += velecsum;
337 /* Increment number of inner iterations */
338 inneriter += j_index_end - j_index_start;
340 /* Outer loop uses 31 flops */
343 /* Increment number of outer iterations */
346 /* Update outer/inner flops */
348 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_VF,outeriter*31 + inneriter*123);
351 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomW3P1_F_c
352 * Electrostatics interaction: Ewald
353 * VdW interaction: None
354 * Geometry: Water3-Particle
355 * Calculate force/pot: Force
358 nb_kernel_ElecEw_VdwNone_GeomW3P1_F_c
359 (t_nblist * gmx_restrict nlist,
360 rvec * gmx_restrict xx,
361 rvec * gmx_restrict ff,
362 t_forcerec * gmx_restrict fr,
363 t_mdatoms * gmx_restrict mdatoms,
364 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
365 t_nrnb * gmx_restrict nrnb)
367 int i_shift_offset,i_coord_offset,j_coord_offset;
368 int j_index_start,j_index_end;
369 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
370 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
371 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
372 real *shiftvec,*fshift,*x,*f;
374 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
376 real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
378 real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
380 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
381 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
382 real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10;
383 real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20;
384 real velec,felec,velecsum,facel,crf,krf,krf2;
387 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
395 jindex = nlist->jindex;
397 shiftidx = nlist->shift;
399 shiftvec = fr->shift_vec[0];
400 fshift = fr->fshift[0];
402 charge = mdatoms->chargeA;
404 sh_ewald = fr->ic->sh_ewald;
405 ewtab = fr->ic->tabq_coul_F;
406 ewtabscale = fr->ic->tabq_scale;
407 ewtabhalfspace = 0.5/ewtabscale;
409 /* Setup water-specific parameters */
410 inr = nlist->iinr[0];
411 iq0 = facel*charge[inr+0];
412 iq1 = facel*charge[inr+1];
413 iq2 = facel*charge[inr+2];
418 /* Start outer loop over neighborlists */
419 for(iidx=0; iidx<nri; iidx++)
421 /* Load shift vector for this list */
422 i_shift_offset = DIM*shiftidx[iidx];
423 shX = shiftvec[i_shift_offset+XX];
424 shY = shiftvec[i_shift_offset+YY];
425 shZ = shiftvec[i_shift_offset+ZZ];
427 /* Load limits for loop over neighbors */
428 j_index_start = jindex[iidx];
429 j_index_end = jindex[iidx+1];
431 /* Get outer coordinate index */
433 i_coord_offset = DIM*inr;
435 /* Load i particle coords and add shift vector */
436 ix0 = shX + x[i_coord_offset+DIM*0+XX];
437 iy0 = shY + x[i_coord_offset+DIM*0+YY];
438 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
439 ix1 = shX + x[i_coord_offset+DIM*1+XX];
440 iy1 = shY + x[i_coord_offset+DIM*1+YY];
441 iz1 = shZ + x[i_coord_offset+DIM*1+ZZ];
442 ix2 = shX + x[i_coord_offset+DIM*2+XX];
443 iy2 = shY + x[i_coord_offset+DIM*2+YY];
444 iz2 = shZ + x[i_coord_offset+DIM*2+ZZ];
456 /* Start inner kernel loop */
457 for(jidx=j_index_start; jidx<j_index_end; jidx++)
459 /* Get j neighbor index, and coordinate index */
461 j_coord_offset = DIM*jnr;
463 /* load j atom coordinates */
464 jx0 = x[j_coord_offset+DIM*0+XX];
465 jy0 = x[j_coord_offset+DIM*0+YY];
466 jz0 = x[j_coord_offset+DIM*0+ZZ];
468 /* Calculate displacement vector */
479 /* Calculate squared distance and things based on it */
480 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
481 rsq10 = dx10*dx10+dy10*dy10+dz10*dz10;
482 rsq20 = dx20*dx20+dy20*dy20+dz20*dz20;
484 rinv00 = gmx_invsqrt(rsq00);
485 rinv10 = gmx_invsqrt(rsq10);
486 rinv20 = gmx_invsqrt(rsq20);
488 rinvsq00 = rinv00*rinv00;
489 rinvsq10 = rinv10*rinv10;
490 rinvsq20 = rinv20*rinv20;
492 /* Load parameters for j particles */
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
503 /* EWALD ELECTROSTATICS */
505 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
506 ewrt = r00*ewtabscale;
509 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
510 felec = qq00*rinv00*(rinvsq00-felec);
514 /* Calculate temporary vectorial force */
519 /* Update vectorial force */
523 f[j_coord_offset+DIM*0+XX] -= tx;
524 f[j_coord_offset+DIM*0+YY] -= ty;
525 f[j_coord_offset+DIM*0+ZZ] -= tz;
527 /**************************
528 * CALCULATE INTERACTIONS *
529 **************************/
535 /* EWALD ELECTROSTATICS */
537 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
538 ewrt = r10*ewtabscale;
541 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
542 felec = qq10*rinv10*(rinvsq10-felec);
546 /* Calculate temporary vectorial force */
551 /* Update vectorial force */
555 f[j_coord_offset+DIM*0+XX] -= tx;
556 f[j_coord_offset+DIM*0+YY] -= ty;
557 f[j_coord_offset+DIM*0+ZZ] -= tz;
559 /**************************
560 * CALCULATE INTERACTIONS *
561 **************************/
567 /* EWALD ELECTROSTATICS */
569 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
570 ewrt = r20*ewtabscale;
573 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
574 felec = qq20*rinv20*(rinvsq20-felec);
578 /* Calculate temporary vectorial force */
583 /* Update vectorial force */
587 f[j_coord_offset+DIM*0+XX] -= tx;
588 f[j_coord_offset+DIM*0+YY] -= ty;
589 f[j_coord_offset+DIM*0+ZZ] -= tz;
591 /* Inner loop uses 102 flops */
593 /* End of innermost loop */
596 f[i_coord_offset+DIM*0+XX] += fix0;
597 f[i_coord_offset+DIM*0+YY] += fiy0;
598 f[i_coord_offset+DIM*0+ZZ] += fiz0;
602 f[i_coord_offset+DIM*1+XX] += fix1;
603 f[i_coord_offset+DIM*1+YY] += fiy1;
604 f[i_coord_offset+DIM*1+ZZ] += fiz1;
608 f[i_coord_offset+DIM*2+XX] += fix2;
609 f[i_coord_offset+DIM*2+YY] += fiy2;
610 f[i_coord_offset+DIM*2+ZZ] += fiz2;
614 fshift[i_shift_offset+XX] += tx;
615 fshift[i_shift_offset+YY] += ty;
616 fshift[i_shift_offset+ZZ] += tz;
618 /* Increment number of inner iterations */
619 inneriter += j_index_end - j_index_start;
621 /* Outer loop uses 30 flops */
624 /* Increment number of outer iterations */
627 /* Update outer/inner flops */
629 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3_F,outeriter*30 + inneriter*102);