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36 * Note: this file was generated by the GROMACS c kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_c
51 * Electrostatics interaction: Ewald
52 * VdW interaction: LJEwald
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_c
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 int i_shift_offset,i_coord_offset,j_coord_offset;
67 int j_index_start,j_index_end;
68 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
69 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
70 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
71 real *shiftvec,*fshift,*x,*f;
73 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
75 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
77 real velec,felec,velecsum,facel,crf,krf,krf2;
80 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
84 real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
87 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
95 jindex = nlist->jindex;
97 shiftidx = nlist->shift;
99 shiftvec = fr->shift_vec[0];
100 fshift = fr->fshift[0];
102 charge = mdatoms->chargeA;
103 nvdwtype = fr->ntype;
105 vdwtype = mdatoms->typeA;
106 vdwgridparam = fr->ljpme_c6grid;
107 ewclj = fr->ewaldcoeff_lj;
108 sh_lj_ewald = fr->ic->sh_lj_ewald;
109 ewclj2 = ewclj*ewclj;
110 ewclj6 = ewclj2*ewclj2*ewclj2;
112 sh_ewald = fr->ic->sh_ewald;
113 ewtab = fr->ic->tabq_coul_FDV0;
114 ewtabscale = fr->ic->tabq_scale;
115 ewtabhalfspace = 0.5/ewtabscale;
120 /* Start outer loop over neighborlists */
121 for(iidx=0; iidx<nri; iidx++)
123 /* Load shift vector for this list */
124 i_shift_offset = DIM*shiftidx[iidx];
125 shX = shiftvec[i_shift_offset+XX];
126 shY = shiftvec[i_shift_offset+YY];
127 shZ = shiftvec[i_shift_offset+ZZ];
129 /* Load limits for loop over neighbors */
130 j_index_start = jindex[iidx];
131 j_index_end = jindex[iidx+1];
133 /* Get outer coordinate index */
135 i_coord_offset = DIM*inr;
137 /* Load i particle coords and add shift vector */
138 ix0 = shX + x[i_coord_offset+DIM*0+XX];
139 iy0 = shY + x[i_coord_offset+DIM*0+YY];
140 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
146 /* Load parameters for i particles */
147 iq0 = facel*charge[inr+0];
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 /* Reset potential sums */
154 /* Start inner kernel loop */
155 for(jidx=j_index_start; jidx<j_index_end; jidx++)
157 /* Get j neighbor index, and coordinate index */
159 j_coord_offset = DIM*jnr;
161 /* load j atom coordinates */
162 jx0 = x[j_coord_offset+DIM*0+XX];
163 jy0 = x[j_coord_offset+DIM*0+YY];
164 jz0 = x[j_coord_offset+DIM*0+ZZ];
166 /* Calculate displacement vector */
171 /* Calculate squared distance and things based on it */
172 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
174 rinv00 = gmx_invsqrt(rsq00);
176 rinvsq00 = rinv00*rinv00;
178 /* Load parameters for j particles */
180 vdwjidx0 = 2*vdwtype[jnr+0];
182 /**************************
183 * CALCULATE INTERACTIONS *
184 **************************/
189 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
190 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
191 c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0];
193 /* EWALD ELECTROSTATICS */
195 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
196 ewrt = r00*ewtabscale;
200 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
201 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
202 felec = qq00*rinv00*(rinvsq00-felec);
204 rinvsix = rinvsq00*rinvsq00*rinvsq00;
205 ewcljrsq = ewclj2*rsq00;
206 exponent = exp(-ewcljrsq);
207 poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
208 vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
209 vvdw12 = c12_00*rinvsix*rinvsix;
210 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
211 fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
213 /* 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 /* Inner loop uses 67 flops */
234 /* End of innermost loop */
237 f[i_coord_offset+DIM*0+XX] += fix0;
238 f[i_coord_offset+DIM*0+YY] += fiy0;
239 f[i_coord_offset+DIM*0+ZZ] += fiz0;
243 fshift[i_shift_offset+XX] += tx;
244 fshift[i_shift_offset+YY] += ty;
245 fshift[i_shift_offset+ZZ] += tz;
248 /* Update potential energies */
249 kernel_data->energygrp_elec[ggid] += velecsum;
250 kernel_data->energygrp_vdw[ggid] += vvdwsum;
252 /* Increment number of inner iterations */
253 inneriter += j_index_end - j_index_start;
255 /* Outer loop uses 15 flops */
258 /* Increment number of outer iterations */
261 /* Update outer/inner flops */
263 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*67);
266 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_c
267 * Electrostatics interaction: Ewald
268 * VdW interaction: LJEwald
269 * Geometry: Particle-Particle
270 * Calculate force/pot: Force
273 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_c
274 (t_nblist * gmx_restrict nlist,
275 rvec * gmx_restrict xx,
276 rvec * gmx_restrict ff,
277 t_forcerec * gmx_restrict fr,
278 t_mdatoms * gmx_restrict mdatoms,
279 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
280 t_nrnb * gmx_restrict nrnb)
282 int i_shift_offset,i_coord_offset,j_coord_offset;
283 int j_index_start,j_index_end;
284 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
285 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
286 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
287 real *shiftvec,*fshift,*x,*f;
289 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
291 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
292 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
293 real velec,felec,velecsum,facel,crf,krf,krf2;
296 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
300 real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
303 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
311 jindex = nlist->jindex;
313 shiftidx = nlist->shift;
315 shiftvec = fr->shift_vec[0];
316 fshift = fr->fshift[0];
318 charge = mdatoms->chargeA;
319 nvdwtype = fr->ntype;
321 vdwtype = mdatoms->typeA;
322 vdwgridparam = fr->ljpme_c6grid;
323 ewclj = fr->ewaldcoeff_lj;
324 sh_lj_ewald = fr->ic->sh_lj_ewald;
325 ewclj2 = ewclj*ewclj;
326 ewclj6 = ewclj2*ewclj2*ewclj2;
328 sh_ewald = fr->ic->sh_ewald;
329 ewtab = fr->ic->tabq_coul_F;
330 ewtabscale = fr->ic->tabq_scale;
331 ewtabhalfspace = 0.5/ewtabscale;
336 /* Start outer loop over neighborlists */
337 for(iidx=0; iidx<nri; iidx++)
339 /* Load shift vector for this list */
340 i_shift_offset = DIM*shiftidx[iidx];
341 shX = shiftvec[i_shift_offset+XX];
342 shY = shiftvec[i_shift_offset+YY];
343 shZ = shiftvec[i_shift_offset+ZZ];
345 /* Load limits for loop over neighbors */
346 j_index_start = jindex[iidx];
347 j_index_end = jindex[iidx+1];
349 /* Get outer coordinate index */
351 i_coord_offset = DIM*inr;
353 /* Load i particle coords and add shift vector */
354 ix0 = shX + x[i_coord_offset+DIM*0+XX];
355 iy0 = shY + x[i_coord_offset+DIM*0+YY];
356 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
362 /* Load parameters for i particles */
363 iq0 = facel*charge[inr+0];
364 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
366 /* Start inner kernel loop */
367 for(jidx=j_index_start; jidx<j_index_end; jidx++)
369 /* Get j neighbor index, and coordinate index */
371 j_coord_offset = DIM*jnr;
373 /* load j atom coordinates */
374 jx0 = x[j_coord_offset+DIM*0+XX];
375 jy0 = x[j_coord_offset+DIM*0+YY];
376 jz0 = x[j_coord_offset+DIM*0+ZZ];
378 /* Calculate displacement vector */
383 /* Calculate squared distance and things based on it */
384 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
386 rinv00 = gmx_invsqrt(rsq00);
388 rinvsq00 = rinv00*rinv00;
390 /* Load parameters for j particles */
392 vdwjidx0 = 2*vdwtype[jnr+0];
394 /**************************
395 * CALCULATE INTERACTIONS *
396 **************************/
401 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
402 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
403 c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0];
405 /* EWALD ELECTROSTATICS */
407 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
408 ewrt = r00*ewtabscale;
411 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
412 felec = qq00*rinv00*(rinvsq00-felec);
414 rinvsix = rinvsq00*rinvsq00*rinvsq00;
415 ewcljrsq = ewclj2*rsq00;
416 exponent = exp(-ewcljrsq);
417 poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
418 fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
422 /* Calculate temporary vectorial force */
427 /* Update vectorial force */
431 f[j_coord_offset+DIM*0+XX] -= tx;
432 f[j_coord_offset+DIM*0+YY] -= ty;
433 f[j_coord_offset+DIM*0+ZZ] -= tz;
435 /* Inner loop uses 55 flops */
437 /* End of innermost loop */
440 f[i_coord_offset+DIM*0+XX] += fix0;
441 f[i_coord_offset+DIM*0+YY] += fiy0;
442 f[i_coord_offset+DIM*0+ZZ] += fiz0;
446 fshift[i_shift_offset+XX] += tx;
447 fshift[i_shift_offset+YY] += ty;
448 fshift[i_shift_offset+ZZ] += tz;
450 /* Increment number of inner iterations */
451 inneriter += j_index_end - j_index_start;
453 /* Outer loop uses 13 flops */
456 /* Increment number of outer iterations */
459 /* Update outer/inner flops */
461 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*55);