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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_VdwNone_GeomP1P1_VF_c
49 * Electrostatics interaction: Ewald
50 * VdW interaction: None
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecEwSh_VdwNone_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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
86 jindex = nlist->jindex;
88 shiftidx = nlist->shift;
90 shiftvec = fr->shift_vec[0];
91 fshift = fr->fshift[0];
93 charge = mdatoms->chargeA;
95 sh_ewald = fr->ic->sh_ewald;
96 ewtab = fr->ic->tabq_coul_FDV0;
97 ewtabscale = fr->ic->tabq_scale;
98 ewtabhalfspace = 0.5/ewtabscale;
100 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
101 rcutoff = fr->rcoulomb;
102 rcutoff2 = rcutoff*rcutoff;
107 /* Start outer loop over neighborlists */
108 for(iidx=0; iidx<nri; iidx++)
110 /* Load shift vector for this list */
111 i_shift_offset = DIM*shiftidx[iidx];
112 shX = shiftvec[i_shift_offset+XX];
113 shY = shiftvec[i_shift_offset+YY];
114 shZ = shiftvec[i_shift_offset+ZZ];
116 /* Load limits for loop over neighbors */
117 j_index_start = jindex[iidx];
118 j_index_end = jindex[iidx+1];
120 /* Get outer coordinate index */
122 i_coord_offset = DIM*inr;
124 /* Load i particle coords and add shift vector */
125 ix0 = shX + x[i_coord_offset+DIM*0+XX];
126 iy0 = shY + x[i_coord_offset+DIM*0+YY];
127 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
133 /* Load parameters for i particles */
134 iq0 = facel*charge[inr+0];
136 /* Reset potential sums */
139 /* Start inner kernel loop */
140 for(jidx=j_index_start; jidx<j_index_end; jidx++)
142 /* Get j neighbor index, and coordinate index */
144 j_coord_offset = DIM*jnr;
146 /* load j atom coordinates */
147 jx0 = x[j_coord_offset+DIM*0+XX];
148 jy0 = x[j_coord_offset+DIM*0+YY];
149 jz0 = x[j_coord_offset+DIM*0+ZZ];
151 /* Calculate displacement vector */
156 /* Calculate squared distance and things based on it */
157 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
159 rinv00 = gmx_invsqrt(rsq00);
161 rinvsq00 = rinv00*rinv00;
163 /* Load parameters for j particles */
166 /**************************
167 * CALCULATE INTERACTIONS *
168 **************************/
177 /* EWALD ELECTROSTATICS */
179 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
180 ewrt = r00*ewtabscale;
184 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
185 velec = qq00*((rinv00-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
186 felec = qq00*rinv00*(rinvsq00-felec);
188 /* Update potential sums from outer loop */
193 /* Calculate temporary vectorial force */
198 /* Update vectorial force */
202 f[j_coord_offset+DIM*0+XX] -= tx;
203 f[j_coord_offset+DIM*0+YY] -= ty;
204 f[j_coord_offset+DIM*0+ZZ] -= tz;
208 /* Inner loop uses 42 flops */
210 /* End of innermost loop */
213 f[i_coord_offset+DIM*0+XX] += fix0;
214 f[i_coord_offset+DIM*0+YY] += fiy0;
215 f[i_coord_offset+DIM*0+ZZ] += fiz0;
219 fshift[i_shift_offset+XX] += tx;
220 fshift[i_shift_offset+YY] += ty;
221 fshift[i_shift_offset+ZZ] += tz;
224 /* Update potential energies */
225 kernel_data->energygrp_elec[ggid] += velecsum;
227 /* Increment number of inner iterations */
228 inneriter += j_index_end - j_index_start;
230 /* Outer loop uses 14 flops */
233 /* Increment number of outer iterations */
236 /* Update outer/inner flops */
238 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*42);
241 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_c
242 * Electrostatics interaction: Ewald
243 * VdW interaction: None
244 * Geometry: Particle-Particle
245 * Calculate force/pot: Force
248 nb_kernel_ElecEwSh_VdwNone_GeomP1P1_F_c
249 (t_nblist * gmx_restrict nlist,
250 rvec * gmx_restrict xx,
251 rvec * gmx_restrict ff,
252 t_forcerec * gmx_restrict fr,
253 t_mdatoms * gmx_restrict mdatoms,
254 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
255 t_nrnb * gmx_restrict nrnb)
257 int i_shift_offset,i_coord_offset,j_coord_offset;
258 int j_index_start,j_index_end;
259 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
260 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
261 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
262 real *shiftvec,*fshift,*x,*f;
264 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
266 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
267 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
268 real velec,felec,velecsum,facel,crf,krf,krf2;
271 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
279 jindex = nlist->jindex;
281 shiftidx = nlist->shift;
283 shiftvec = fr->shift_vec[0];
284 fshift = fr->fshift[0];
286 charge = mdatoms->chargeA;
288 sh_ewald = fr->ic->sh_ewald;
289 ewtab = fr->ic->tabq_coul_F;
290 ewtabscale = fr->ic->tabq_scale;
291 ewtabhalfspace = 0.5/ewtabscale;
293 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
294 rcutoff = fr->rcoulomb;
295 rcutoff2 = rcutoff*rcutoff;
300 /* Start outer loop over neighborlists */
301 for(iidx=0; iidx<nri; iidx++)
303 /* Load shift vector for this list */
304 i_shift_offset = DIM*shiftidx[iidx];
305 shX = shiftvec[i_shift_offset+XX];
306 shY = shiftvec[i_shift_offset+YY];
307 shZ = shiftvec[i_shift_offset+ZZ];
309 /* Load limits for loop over neighbors */
310 j_index_start = jindex[iidx];
311 j_index_end = jindex[iidx+1];
313 /* Get outer coordinate index */
315 i_coord_offset = DIM*inr;
317 /* Load i particle coords and add shift vector */
318 ix0 = shX + x[i_coord_offset+DIM*0+XX];
319 iy0 = shY + x[i_coord_offset+DIM*0+YY];
320 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
326 /* Load parameters for i particles */
327 iq0 = facel*charge[inr+0];
329 /* Start inner kernel loop */
330 for(jidx=j_index_start; jidx<j_index_end; jidx++)
332 /* Get j neighbor index, and coordinate index */
334 j_coord_offset = DIM*jnr;
336 /* load j atom coordinates */
337 jx0 = x[j_coord_offset+DIM*0+XX];
338 jy0 = x[j_coord_offset+DIM*0+YY];
339 jz0 = x[j_coord_offset+DIM*0+ZZ];
341 /* Calculate displacement vector */
346 /* Calculate squared distance and things based on it */
347 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
349 rinv00 = gmx_invsqrt(rsq00);
351 rinvsq00 = rinv00*rinv00;
353 /* Load parameters for j particles */
356 /**************************
357 * CALCULATE INTERACTIONS *
358 **************************/
367 /* EWALD ELECTROSTATICS */
369 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
370 ewrt = r00*ewtabscale;
373 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
374 felec = qq00*rinv00*(rinvsq00-felec);
378 /* Calculate temporary vectorial force */
383 /* Update vectorial force */
387 f[j_coord_offset+DIM*0+XX] -= tx;
388 f[j_coord_offset+DIM*0+YY] -= ty;
389 f[j_coord_offset+DIM*0+ZZ] -= tz;
393 /* Inner loop uses 34 flops */
395 /* End of innermost loop */
398 f[i_coord_offset+DIM*0+XX] += fix0;
399 f[i_coord_offset+DIM*0+YY] += fiy0;
400 f[i_coord_offset+DIM*0+ZZ] += fiz0;
404 fshift[i_shift_offset+XX] += tx;
405 fshift[i_shift_offset+YY] += ty;
406 fshift[i_shift_offset+ZZ] += tz;
408 /* Increment number of inner iterations */
409 inneriter += j_index_end - j_index_start;
411 /* Outer loop uses 13 flops */
414 /* Increment number of outer iterations */
417 /* Update outer/inner flops */
419 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*34);