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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_ElecEwSh_VdwLJSh_GeomP1P1_VF_c
49 * Electrostatics interaction: Ewald
50 * VdW interaction: LennardJones
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecEwSh_VdwLJSh_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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
90 jindex = nlist->jindex;
92 shiftidx = nlist->shift;
94 shiftvec = fr->shift_vec[0];
95 fshift = fr->fshift[0];
97 charge = mdatoms->chargeA;
100 vdwtype = mdatoms->typeA;
102 sh_ewald = fr->ic->sh_ewald;
103 ewtab = fr->ic->tabq_coul_FDV0;
104 ewtabscale = fr->ic->tabq_scale;
105 ewtabhalfspace = 0.5/ewtabscale;
107 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
108 rcutoff = fr->rcoulomb;
109 rcutoff2 = rcutoff*rcutoff;
111 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
117 /* Start outer loop over neighborlists */
118 for(iidx=0; iidx<nri; iidx++)
120 /* Load shift vector for this list */
121 i_shift_offset = DIM*shiftidx[iidx];
122 shX = shiftvec[i_shift_offset+XX];
123 shY = shiftvec[i_shift_offset+YY];
124 shZ = shiftvec[i_shift_offset+ZZ];
126 /* Load limits for loop over neighbors */
127 j_index_start = jindex[iidx];
128 j_index_end = jindex[iidx+1];
130 /* Get outer coordinate index */
132 i_coord_offset = DIM*inr;
134 /* Load i particle coords and add shift vector */
135 ix0 = shX + x[i_coord_offset+DIM*0+XX];
136 iy0 = shY + x[i_coord_offset+DIM*0+YY];
137 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
143 /* Load parameters for i particles */
144 iq0 = facel*charge[inr+0];
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 /* Reset potential sums */
151 /* Start inner kernel loop */
152 for(jidx=j_index_start; jidx<j_index_end; jidx++)
154 /* Get j neighbor index, and coordinate index */
156 j_coord_offset = DIM*jnr;
158 /* load j atom coordinates */
159 jx0 = x[j_coord_offset+DIM*0+XX];
160 jy0 = x[j_coord_offset+DIM*0+YY];
161 jz0 = x[j_coord_offset+DIM*0+ZZ];
163 /* Calculate displacement vector */
168 /* Calculate squared distance and things based on it */
169 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
171 rinv00 = gmx_invsqrt(rsq00);
173 rinvsq00 = rinv00*rinv00;
175 /* Load parameters for j particles */
177 vdwjidx0 = 2*vdwtype[jnr+0];
179 /**************************
180 * CALCULATE INTERACTIONS *
181 **************************/
189 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
190 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
192 /* EWALD ELECTROSTATICS */
194 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
195 ewrt = r00*ewtabscale;
199 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
200 velec = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
201 felec = qq00*rinv00*(rinvsq00-felec);
203 /* LENNARD-JONES DISPERSION/REPULSION */
205 rinvsix = rinvsq00*rinvsq00*rinvsq00;
206 vvdw6 = c6_00*rinvsix;
207 vvdw12 = c12_00*rinvsix*rinvsix;
208 vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
209 fvdw = (vvdw12-vvdw6)*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;
232 /* Inner loop uses 59 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*59);
266 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomP1P1_F_c
267 * Electrostatics interaction: Ewald
268 * VdW interaction: LennardJones
269 * Geometry: Particle-Particle
270 * Calculate force/pot: Force
273 nb_kernel_ElecEwSh_VdwLJSh_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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
308 jindex = nlist->jindex;
310 shiftidx = nlist->shift;
312 shiftvec = fr->shift_vec[0];
313 fshift = fr->fshift[0];
315 charge = mdatoms->chargeA;
316 nvdwtype = fr->ntype;
318 vdwtype = mdatoms->typeA;
320 sh_ewald = fr->ic->sh_ewald;
321 ewtab = fr->ic->tabq_coul_F;
322 ewtabscale = fr->ic->tabq_scale;
323 ewtabhalfspace = 0.5/ewtabscale;
325 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
326 rcutoff = fr->rcoulomb;
327 rcutoff2 = rcutoff*rcutoff;
329 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
335 /* Start outer loop over neighborlists */
336 for(iidx=0; iidx<nri; iidx++)
338 /* Load shift vector for this list */
339 i_shift_offset = DIM*shiftidx[iidx];
340 shX = shiftvec[i_shift_offset+XX];
341 shY = shiftvec[i_shift_offset+YY];
342 shZ = shiftvec[i_shift_offset+ZZ];
344 /* Load limits for loop over neighbors */
345 j_index_start = jindex[iidx];
346 j_index_end = jindex[iidx+1];
348 /* Get outer coordinate index */
350 i_coord_offset = DIM*inr;
352 /* Load i particle coords and add shift vector */
353 ix0 = shX + x[i_coord_offset+DIM*0+XX];
354 iy0 = shY + x[i_coord_offset+DIM*0+YY];
355 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
361 /* Load parameters for i particles */
362 iq0 = facel*charge[inr+0];
363 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
365 /* Start inner kernel loop */
366 for(jidx=j_index_start; jidx<j_index_end; jidx++)
368 /* Get j neighbor index, and coordinate index */
370 j_coord_offset = DIM*jnr;
372 /* load j atom coordinates */
373 jx0 = x[j_coord_offset+DIM*0+XX];
374 jy0 = x[j_coord_offset+DIM*0+YY];
375 jz0 = x[j_coord_offset+DIM*0+ZZ];
377 /* Calculate displacement vector */
382 /* Calculate squared distance and things based on it */
383 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
385 rinv00 = gmx_invsqrt(rsq00);
387 rinvsq00 = rinv00*rinv00;
389 /* Load parameters for j particles */
391 vdwjidx0 = 2*vdwtype[jnr+0];
393 /**************************
394 * CALCULATE INTERACTIONS *
395 **************************/
403 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
404 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
406 /* EWALD ELECTROSTATICS */
408 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
409 ewrt = r00*ewtabscale;
412 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
413 felec = qq00*rinv00*(rinvsq00-felec);
415 /* LENNARD-JONES DISPERSION/REPULSION */
417 rinvsix = rinvsq00*rinvsq00*rinvsq00;
418 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*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;
437 /* Inner loop uses 41 flops */
439 /* End of innermost loop */
442 f[i_coord_offset+DIM*0+XX] += fix0;
443 f[i_coord_offset+DIM*0+YY] += fiy0;
444 f[i_coord_offset+DIM*0+ZZ] += fiz0;
448 fshift[i_shift_offset+XX] += tx;
449 fshift[i_shift_offset+YY] += ty;
450 fshift[i_shift_offset+ZZ] += tz;
452 /* Increment number of inner iterations */
453 inneriter += j_index_end - j_index_start;
455 /* Outer loop uses 13 flops */
458 /* Increment number of outer iterations */
461 /* Update outer/inner flops */
463 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*41);