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36 * Note: this file was generated by the GROMACS c kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomP1P1_VF_c
51 * Electrostatics interaction: Ewald
52 * VdW interaction: None
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_VdwNone_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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
88 jindex = nlist->jindex;
90 shiftidx = nlist->shift;
92 shiftvec = fr->shift_vec[0];
93 fshift = fr->fshift[0];
95 charge = mdatoms->chargeA;
97 sh_ewald = fr->ic->sh_ewald;
98 ewtab = fr->ic->tabq_coul_FDV0;
99 ewtabscale = fr->ic->tabq_scale;
100 ewtabhalfspace = 0.5/ewtabscale;
105 /* Start outer loop over neighborlists */
106 for(iidx=0; iidx<nri; iidx++)
108 /* Load shift vector for this list */
109 i_shift_offset = DIM*shiftidx[iidx];
110 shX = shiftvec[i_shift_offset+XX];
111 shY = shiftvec[i_shift_offset+YY];
112 shZ = shiftvec[i_shift_offset+ZZ];
114 /* Load limits for loop over neighbors */
115 j_index_start = jindex[iidx];
116 j_index_end = jindex[iidx+1];
118 /* Get outer coordinate index */
120 i_coord_offset = DIM*inr;
122 /* Load i particle coords and add shift vector */
123 ix0 = shX + x[i_coord_offset+DIM*0+XX];
124 iy0 = shY + x[i_coord_offset+DIM*0+YY];
125 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
131 /* Load parameters for i particles */
132 iq0 = facel*charge[inr+0];
134 /* Reset potential sums */
137 /* Start inner kernel loop */
138 for(jidx=j_index_start; jidx<j_index_end; jidx++)
140 /* Get j neighbor index, and coordinate index */
142 j_coord_offset = DIM*jnr;
144 /* load j atom coordinates */
145 jx0 = x[j_coord_offset+DIM*0+XX];
146 jy0 = x[j_coord_offset+DIM*0+YY];
147 jz0 = x[j_coord_offset+DIM*0+ZZ];
149 /* Calculate displacement vector */
154 /* Calculate squared distance and things based on it */
155 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
157 rinv00 = gmx_invsqrt(rsq00);
159 rinvsq00 = rinv00*rinv00;
161 /* Load parameters for j particles */
164 /**************************
165 * CALCULATE INTERACTIONS *
166 **************************/
172 /* EWALD ELECTROSTATICS */
174 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
175 ewrt = r00*ewtabscale;
179 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
180 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
181 felec = qq00*rinv00*(rinvsq00-felec);
183 /* Update potential sums from outer loop */
188 /* Calculate temporary vectorial force */
193 /* Update vectorial force */
197 f[j_coord_offset+DIM*0+XX] -= tx;
198 f[j_coord_offset+DIM*0+YY] -= ty;
199 f[j_coord_offset+DIM*0+ZZ] -= tz;
201 /* Inner loop uses 41 flops */
203 /* End of innermost loop */
206 f[i_coord_offset+DIM*0+XX] += fix0;
207 f[i_coord_offset+DIM*0+YY] += fiy0;
208 f[i_coord_offset+DIM*0+ZZ] += fiz0;
212 fshift[i_shift_offset+XX] += tx;
213 fshift[i_shift_offset+YY] += ty;
214 fshift[i_shift_offset+ZZ] += tz;
217 /* Update potential energies */
218 kernel_data->energygrp_elec[ggid] += velecsum;
220 /* Increment number of inner iterations */
221 inneriter += j_index_end - j_index_start;
223 /* Outer loop uses 14 flops */
226 /* Increment number of outer iterations */
229 /* Update outer/inner flops */
231 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*41);
234 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
235 * Electrostatics interaction: Ewald
236 * VdW interaction: None
237 * Geometry: Particle-Particle
238 * Calculate force/pot: Force
241 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
242 (t_nblist * gmx_restrict nlist,
243 rvec * gmx_restrict xx,
244 rvec * gmx_restrict ff,
245 t_forcerec * gmx_restrict fr,
246 t_mdatoms * gmx_restrict mdatoms,
247 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
248 t_nrnb * gmx_restrict nrnb)
250 int i_shift_offset,i_coord_offset,j_coord_offset;
251 int j_index_start,j_index_end;
252 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
253 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
254 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
255 real *shiftvec,*fshift,*x,*f;
257 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
259 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
260 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
261 real velec,felec,velecsum,facel,crf,krf,krf2;
264 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
272 jindex = nlist->jindex;
274 shiftidx = nlist->shift;
276 shiftvec = fr->shift_vec[0];
277 fshift = fr->fshift[0];
279 charge = mdatoms->chargeA;
281 sh_ewald = fr->ic->sh_ewald;
282 ewtab = fr->ic->tabq_coul_F;
283 ewtabscale = fr->ic->tabq_scale;
284 ewtabhalfspace = 0.5/ewtabscale;
289 /* Start outer loop over neighborlists */
290 for(iidx=0; iidx<nri; iidx++)
292 /* Load shift vector for this list */
293 i_shift_offset = DIM*shiftidx[iidx];
294 shX = shiftvec[i_shift_offset+XX];
295 shY = shiftvec[i_shift_offset+YY];
296 shZ = shiftvec[i_shift_offset+ZZ];
298 /* Load limits for loop over neighbors */
299 j_index_start = jindex[iidx];
300 j_index_end = jindex[iidx+1];
302 /* Get outer coordinate index */
304 i_coord_offset = DIM*inr;
306 /* Load i particle coords and add shift vector */
307 ix0 = shX + x[i_coord_offset+DIM*0+XX];
308 iy0 = shY + x[i_coord_offset+DIM*0+YY];
309 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
315 /* Load parameters for i particles */
316 iq0 = facel*charge[inr+0];
318 /* Start inner kernel loop */
319 for(jidx=j_index_start; jidx<j_index_end; jidx++)
321 /* Get j neighbor index, and coordinate index */
323 j_coord_offset = DIM*jnr;
325 /* load j atom coordinates */
326 jx0 = x[j_coord_offset+DIM*0+XX];
327 jy0 = x[j_coord_offset+DIM*0+YY];
328 jz0 = x[j_coord_offset+DIM*0+ZZ];
330 /* Calculate displacement vector */
335 /* Calculate squared distance and things based on it */
336 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
338 rinv00 = gmx_invsqrt(rsq00);
340 rinvsq00 = rinv00*rinv00;
342 /* Load parameters for j particles */
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
353 /* EWALD ELECTROSTATICS */
355 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
356 ewrt = r00*ewtabscale;
359 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
360 felec = qq00*rinv00*(rinvsq00-felec);
364 /* Calculate temporary vectorial force */
369 /* Update vectorial force */
373 f[j_coord_offset+DIM*0+XX] -= tx;
374 f[j_coord_offset+DIM*0+YY] -= ty;
375 f[j_coord_offset+DIM*0+ZZ] -= tz;
377 /* Inner loop uses 34 flops */
379 /* End of innermost loop */
382 f[i_coord_offset+DIM*0+XX] += fix0;
383 f[i_coord_offset+DIM*0+YY] += fiy0;
384 f[i_coord_offset+DIM*0+ZZ] += fiz0;
388 fshift[i_shift_offset+XX] += tx;
389 fshift[i_shift_offset+YY] += ty;
390 fshift[i_shift_offset+ZZ] += tz;
392 /* Increment number of inner iterations */
393 inneriter += j_index_end - j_index_start;
395 /* Outer loop uses 13 flops */
398 /* Increment number of outer iterations */
401 /* Update outer/inner flops */
403 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*34);