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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_VdwNone_GeomP1P1_VF_c
49 * Electrostatics interaction: Ewald
50 * VdW interaction: None
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecEw_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;
103 /* Start outer loop over neighborlists */
104 for(iidx=0; iidx<nri; iidx++)
106 /* Load shift vector for this list */
107 i_shift_offset = DIM*shiftidx[iidx];
108 shX = shiftvec[i_shift_offset+XX];
109 shY = shiftvec[i_shift_offset+YY];
110 shZ = shiftvec[i_shift_offset+ZZ];
112 /* Load limits for loop over neighbors */
113 j_index_start = jindex[iidx];
114 j_index_end = jindex[iidx+1];
116 /* Get outer coordinate index */
118 i_coord_offset = DIM*inr;
120 /* Load i particle coords and add shift vector */
121 ix0 = shX + x[i_coord_offset+DIM*0+XX];
122 iy0 = shY + x[i_coord_offset+DIM*0+YY];
123 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
129 /* Load parameters for i particles */
130 iq0 = facel*charge[inr+0];
132 /* Reset potential sums */
135 /* Start inner kernel loop */
136 for(jidx=j_index_start; jidx<j_index_end; jidx++)
138 /* Get j neighbor index, and coordinate index */
140 j_coord_offset = DIM*jnr;
142 /* load j atom coordinates */
143 jx0 = x[j_coord_offset+DIM*0+XX];
144 jy0 = x[j_coord_offset+DIM*0+YY];
145 jz0 = x[j_coord_offset+DIM*0+ZZ];
147 /* Calculate displacement vector */
152 /* Calculate squared distance and things based on it */
153 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
155 rinv00 = gmx_invsqrt(rsq00);
157 rinvsq00 = rinv00*rinv00;
159 /* Load parameters for j particles */
162 /**************************
163 * CALCULATE INTERACTIONS *
164 **************************/
170 /* EWALD ELECTROSTATICS */
172 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
173 ewrt = r00*ewtabscale;
177 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
178 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
179 felec = qq00*rinv00*(rinvsq00-felec);
181 /* Update potential sums from outer loop */
186 /* Calculate temporary vectorial force */
191 /* Update vectorial force */
195 f[j_coord_offset+DIM*0+XX] -= tx;
196 f[j_coord_offset+DIM*0+YY] -= ty;
197 f[j_coord_offset+DIM*0+ZZ] -= tz;
199 /* Inner loop uses 41 flops */
201 /* End of innermost loop */
204 f[i_coord_offset+DIM*0+XX] += fix0;
205 f[i_coord_offset+DIM*0+YY] += fiy0;
206 f[i_coord_offset+DIM*0+ZZ] += fiz0;
210 fshift[i_shift_offset+XX] += tx;
211 fshift[i_shift_offset+YY] += ty;
212 fshift[i_shift_offset+ZZ] += tz;
215 /* Update potential energies */
216 kernel_data->energygrp_elec[ggid] += velecsum;
218 /* Increment number of inner iterations */
219 inneriter += j_index_end - j_index_start;
221 /* Outer loop uses 14 flops */
224 /* Increment number of outer iterations */
227 /* Update outer/inner flops */
229 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*41);
232 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
233 * Electrostatics interaction: Ewald
234 * VdW interaction: None
235 * Geometry: Particle-Particle
236 * Calculate force/pot: Force
239 nb_kernel_ElecEw_VdwNone_GeomP1P1_F_c
240 (t_nblist * gmx_restrict nlist,
241 rvec * gmx_restrict xx,
242 rvec * gmx_restrict ff,
243 t_forcerec * gmx_restrict fr,
244 t_mdatoms * gmx_restrict mdatoms,
245 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
246 t_nrnb * gmx_restrict nrnb)
248 int i_shift_offset,i_coord_offset,j_coord_offset;
249 int j_index_start,j_index_end;
250 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
251 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
252 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
253 real *shiftvec,*fshift,*x,*f;
255 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
257 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
258 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
259 real velec,felec,velecsum,facel,crf,krf,krf2;
262 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
270 jindex = nlist->jindex;
272 shiftidx = nlist->shift;
274 shiftvec = fr->shift_vec[0];
275 fshift = fr->fshift[0];
277 charge = mdatoms->chargeA;
279 sh_ewald = fr->ic->sh_ewald;
280 ewtab = fr->ic->tabq_coul_F;
281 ewtabscale = fr->ic->tabq_scale;
282 ewtabhalfspace = 0.5/ewtabscale;
287 /* Start outer loop over neighborlists */
288 for(iidx=0; iidx<nri; iidx++)
290 /* Load shift vector for this list */
291 i_shift_offset = DIM*shiftidx[iidx];
292 shX = shiftvec[i_shift_offset+XX];
293 shY = shiftvec[i_shift_offset+YY];
294 shZ = shiftvec[i_shift_offset+ZZ];
296 /* Load limits for loop over neighbors */
297 j_index_start = jindex[iidx];
298 j_index_end = jindex[iidx+1];
300 /* Get outer coordinate index */
302 i_coord_offset = DIM*inr;
304 /* Load i particle coords and add shift vector */
305 ix0 = shX + x[i_coord_offset+DIM*0+XX];
306 iy0 = shY + x[i_coord_offset+DIM*0+YY];
307 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
313 /* Load parameters for i particles */
314 iq0 = facel*charge[inr+0];
316 /* Start inner kernel loop */
317 for(jidx=j_index_start; jidx<j_index_end; jidx++)
319 /* Get j neighbor index, and coordinate index */
321 j_coord_offset = DIM*jnr;
323 /* load j atom coordinates */
324 jx0 = x[j_coord_offset+DIM*0+XX];
325 jy0 = x[j_coord_offset+DIM*0+YY];
326 jz0 = x[j_coord_offset+DIM*0+ZZ];
328 /* Calculate displacement vector */
333 /* Calculate squared distance and things based on it */
334 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
336 rinv00 = gmx_invsqrt(rsq00);
338 rinvsq00 = rinv00*rinv00;
340 /* Load parameters for j particles */
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
351 /* EWALD ELECTROSTATICS */
353 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
354 ewrt = r00*ewtabscale;
357 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
358 felec = qq00*rinv00*(rinvsq00-felec);
362 /* Calculate temporary vectorial force */
367 /* Update vectorial force */
371 f[j_coord_offset+DIM*0+XX] -= tx;
372 f[j_coord_offset+DIM*0+YY] -= ty;
373 f[j_coord_offset+DIM*0+ZZ] -= tz;
375 /* Inner loop uses 34 flops */
377 /* End of innermost loop */
380 f[i_coord_offset+DIM*0+XX] += fix0;
381 f[i_coord_offset+DIM*0+YY] += fiy0;
382 f[i_coord_offset+DIM*0+ZZ] += fiz0;
386 fshift[i_shift_offset+XX] += tx;
387 fshift[i_shift_offset+YY] += ty;
388 fshift[i_shift_offset+ZZ] += tz;
390 /* Increment number of inner iterations */
391 inneriter += j_index_end - j_index_start;
393 /* Outer loop uses 13 flops */
396 /* Increment number of outer iterations */
399 /* Update outer/inner flops */
401 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*34);