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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_VdwLJEw_GeomP1P1_VF_c
49 * Electrostatics interaction: Ewald
50 * VdW interaction: LJEwald
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_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 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
74 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
75 real velec,felec,velecsum,facel,crf,krf,krf2;
78 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
82 real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
85 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
93 jindex = nlist->jindex;
95 shiftidx = nlist->shift;
97 shiftvec = fr->shift_vec[0];
98 fshift = fr->fshift[0];
100 charge = mdatoms->chargeA;
101 nvdwtype = fr->ntype;
103 vdwtype = mdatoms->typeA;
104 vdwgridparam = fr->ljpme_c6grid;
105 ewclj = fr->ewaldcoeff_lj;
106 sh_lj_ewald = fr->ic->sh_lj_ewald;
107 ewclj2 = ewclj*ewclj;
108 ewclj6 = ewclj2*ewclj2*ewclj2;
110 sh_ewald = fr->ic->sh_ewald;
111 ewtab = fr->ic->tabq_coul_FDV0;
112 ewtabscale = fr->ic->tabq_scale;
113 ewtabhalfspace = 0.5/ewtabscale;
118 /* Start outer loop over neighborlists */
119 for(iidx=0; iidx<nri; iidx++)
121 /* Load shift vector for this list */
122 i_shift_offset = DIM*shiftidx[iidx];
123 shX = shiftvec[i_shift_offset+XX];
124 shY = shiftvec[i_shift_offset+YY];
125 shZ = shiftvec[i_shift_offset+ZZ];
127 /* Load limits for loop over neighbors */
128 j_index_start = jindex[iidx];
129 j_index_end = jindex[iidx+1];
131 /* Get outer coordinate index */
133 i_coord_offset = DIM*inr;
135 /* Load i particle coords and add shift vector */
136 ix0 = shX + x[i_coord_offset+DIM*0+XX];
137 iy0 = shY + x[i_coord_offset+DIM*0+YY];
138 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
144 /* Load parameters for i particles */
145 iq0 = facel*charge[inr+0];
146 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
148 /* Reset potential sums */
152 /* Start inner kernel loop */
153 for(jidx=j_index_start; jidx<j_index_end; jidx++)
155 /* Get j neighbor index, and coordinate index */
157 j_coord_offset = DIM*jnr;
159 /* load j atom coordinates */
160 jx0 = x[j_coord_offset+DIM*0+XX];
161 jy0 = x[j_coord_offset+DIM*0+YY];
162 jz0 = x[j_coord_offset+DIM*0+ZZ];
164 /* Calculate displacement vector */
169 /* Calculate squared distance and things based on it */
170 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
172 rinv00 = gmx_invsqrt(rsq00);
174 rinvsq00 = rinv00*rinv00;
176 /* Load parameters for j particles */
178 vdwjidx0 = 2*vdwtype[jnr+0];
180 /**************************
181 * CALCULATE INTERACTIONS *
182 **************************/
187 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
188 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
189 c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0];
191 /* EWALD ELECTROSTATICS */
193 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
194 ewrt = r00*ewtabscale;
198 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
199 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
200 felec = qq00*rinv00*(rinvsq00-felec);
202 rinvsix = rinvsq00*rinvsq00*rinvsq00;
203 ewcljrsq = ewclj2*rsq00;
204 exponent = exp(-ewcljrsq);
205 poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
206 vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix;
207 vvdw12 = c12_00*rinvsix*rinvsix;
208 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
209 fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
211 /* Update potential sums from outer loop */
217 /* Calculate temporary vectorial force */
222 /* Update vectorial force */
226 f[j_coord_offset+DIM*0+XX] -= tx;
227 f[j_coord_offset+DIM*0+YY] -= ty;
228 f[j_coord_offset+DIM*0+ZZ] -= tz;
230 /* Inner loop uses 67 flops */
232 /* End of innermost loop */
235 f[i_coord_offset+DIM*0+XX] += fix0;
236 f[i_coord_offset+DIM*0+YY] += fiy0;
237 f[i_coord_offset+DIM*0+ZZ] += fiz0;
241 fshift[i_shift_offset+XX] += tx;
242 fshift[i_shift_offset+YY] += ty;
243 fshift[i_shift_offset+ZZ] += tz;
246 /* Update potential energies */
247 kernel_data->energygrp_elec[ggid] += velecsum;
248 kernel_data->energygrp_vdw[ggid] += vvdwsum;
250 /* Increment number of inner iterations */
251 inneriter += j_index_end - j_index_start;
253 /* Outer loop uses 15 flops */
256 /* Increment number of outer iterations */
259 /* Update outer/inner flops */
261 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*67);
264 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_c
265 * Electrostatics interaction: Ewald
266 * VdW interaction: LJEwald
267 * Geometry: Particle-Particle
268 * Calculate force/pot: Force
271 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_c
272 (t_nblist * gmx_restrict nlist,
273 rvec * gmx_restrict xx,
274 rvec * gmx_restrict ff,
275 t_forcerec * gmx_restrict fr,
276 t_mdatoms * gmx_restrict mdatoms,
277 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
278 t_nrnb * gmx_restrict nrnb)
280 int i_shift_offset,i_coord_offset,j_coord_offset;
281 int j_index_start,j_index_end;
282 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
283 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
284 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
285 real *shiftvec,*fshift,*x,*f;
287 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
289 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
290 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
291 real velec,felec,velecsum,facel,crf,krf,krf2;
294 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
298 real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald;
301 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
309 jindex = nlist->jindex;
311 shiftidx = nlist->shift;
313 shiftvec = fr->shift_vec[0];
314 fshift = fr->fshift[0];
316 charge = mdatoms->chargeA;
317 nvdwtype = fr->ntype;
319 vdwtype = mdatoms->typeA;
320 vdwgridparam = fr->ljpme_c6grid;
321 ewclj = fr->ewaldcoeff_lj;
322 sh_lj_ewald = fr->ic->sh_lj_ewald;
323 ewclj2 = ewclj*ewclj;
324 ewclj6 = ewclj2*ewclj2*ewclj2;
326 sh_ewald = fr->ic->sh_ewald;
327 ewtab = fr->ic->tabq_coul_F;
328 ewtabscale = fr->ic->tabq_scale;
329 ewtabhalfspace = 0.5/ewtabscale;
334 /* Start outer loop over neighborlists */
335 for(iidx=0; iidx<nri; iidx++)
337 /* Load shift vector for this list */
338 i_shift_offset = DIM*shiftidx[iidx];
339 shX = shiftvec[i_shift_offset+XX];
340 shY = shiftvec[i_shift_offset+YY];
341 shZ = shiftvec[i_shift_offset+ZZ];
343 /* Load limits for loop over neighbors */
344 j_index_start = jindex[iidx];
345 j_index_end = jindex[iidx+1];
347 /* Get outer coordinate index */
349 i_coord_offset = DIM*inr;
351 /* Load i particle coords and add shift vector */
352 ix0 = shX + x[i_coord_offset+DIM*0+XX];
353 iy0 = shY + x[i_coord_offset+DIM*0+YY];
354 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
360 /* Load parameters for i particles */
361 iq0 = facel*charge[inr+0];
362 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
364 /* Start inner kernel loop */
365 for(jidx=j_index_start; jidx<j_index_end; jidx++)
367 /* Get j neighbor index, and coordinate index */
369 j_coord_offset = DIM*jnr;
371 /* load j atom coordinates */
372 jx0 = x[j_coord_offset+DIM*0+XX];
373 jy0 = x[j_coord_offset+DIM*0+YY];
374 jz0 = x[j_coord_offset+DIM*0+ZZ];
376 /* Calculate displacement vector */
381 /* Calculate squared distance and things based on it */
382 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
384 rinv00 = gmx_invsqrt(rsq00);
386 rinvsq00 = rinv00*rinv00;
388 /* Load parameters for j particles */
390 vdwjidx0 = 2*vdwtype[jnr+0];
392 /**************************
393 * CALCULATE INTERACTIONS *
394 **************************/
399 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
400 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
401 c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0];
403 /* EWALD ELECTROSTATICS */
405 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
406 ewrt = r00*ewtabscale;
409 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
410 felec = qq00*rinv00*(rinvsq00-felec);
412 rinvsix = rinvsq00*rinvsq00*rinvsq00;
413 ewcljrsq = ewclj2*rsq00;
414 exponent = exp(-ewcljrsq);
415 poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5);
416 fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00;
420 /* Calculate temporary vectorial force */
425 /* Update vectorial force */
429 f[j_coord_offset+DIM*0+XX] -= tx;
430 f[j_coord_offset+DIM*0+YY] -= ty;
431 f[j_coord_offset+DIM*0+ZZ] -= tz;
433 /* Inner loop uses 55 flops */
435 /* End of innermost loop */
438 f[i_coord_offset+DIM*0+XX] += fix0;
439 f[i_coord_offset+DIM*0+YY] += fiy0;
440 f[i_coord_offset+DIM*0+ZZ] += fiz0;
444 fshift[i_shift_offset+XX] += tx;
445 fshift[i_shift_offset+YY] += ty;
446 fshift[i_shift_offset+ZZ] += tz;
448 /* Increment number of inner iterations */
449 inneriter += j_index_end - j_index_start;
451 /* Outer loop uses 13 flops */
454 /* Increment number of outer iterations */
457 /* Update outer/inner flops */
459 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*55);