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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_ElecCSTab_VdwNone_GeomP1P1_VF_c
51 * Electrostatics interaction: CubicSplineTable
52 * VdW interaction: None
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecCSTab_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 rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
88 jindex = nlist->jindex;
90 shiftidx = nlist->shift;
92 shiftvec = fr->shift_vec[0];
93 fshift = fr->fshift[0];
95 charge = mdatoms->chargeA;
97 vftab = kernel_data->table_elec->data;
98 vftabscale = kernel_data->table_elec->scale;
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 /* Load parameters for j particles */
160 /**************************
161 * CALCULATE INTERACTIONS *
162 **************************/
168 /* Calculate table index by multiplying r with table scale and truncate to integer */
174 /* CUBIC SPLINE TABLE ELECTROSTATICS */
177 Geps = vfeps*vftab[vfitab+2];
178 Heps2 = vfeps*vfeps*vftab[vfitab+3];
182 FF = Fp+Geps+2.0*Heps2;
183 felec = -qq00*FF*vftabscale*rinv00;
185 /* Update potential sums from outer loop */
190 /* Calculate temporary vectorial force */
195 /* Update vectorial force */
199 f[j_coord_offset+DIM*0+XX] -= tx;
200 f[j_coord_offset+DIM*0+YY] -= ty;
201 f[j_coord_offset+DIM*0+ZZ] -= tz;
203 /* Inner loop uses 42 flops */
205 /* End of innermost loop */
208 f[i_coord_offset+DIM*0+XX] += fix0;
209 f[i_coord_offset+DIM*0+YY] += fiy0;
210 f[i_coord_offset+DIM*0+ZZ] += fiz0;
214 fshift[i_shift_offset+XX] += tx;
215 fshift[i_shift_offset+YY] += ty;
216 fshift[i_shift_offset+ZZ] += tz;
219 /* Update potential energies */
220 kernel_data->energygrp_elec[ggid] += velecsum;
222 /* Increment number of inner iterations */
223 inneriter += j_index_end - j_index_start;
225 /* Outer loop uses 14 flops */
228 /* Increment number of outer iterations */
231 /* Update outer/inner flops */
233 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*42);
236 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_c
237 * Electrostatics interaction: CubicSplineTable
238 * VdW interaction: None
239 * Geometry: Particle-Particle
240 * Calculate force/pot: Force
243 nb_kernel_ElecCSTab_VdwNone_GeomP1P1_F_c
244 (t_nblist * gmx_restrict nlist,
245 rvec * gmx_restrict xx,
246 rvec * gmx_restrict ff,
247 t_forcerec * gmx_restrict fr,
248 t_mdatoms * gmx_restrict mdatoms,
249 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
250 t_nrnb * gmx_restrict nrnb)
252 int i_shift_offset,i_coord_offset,j_coord_offset;
253 int j_index_start,j_index_end;
254 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
255 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
256 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
257 real *shiftvec,*fshift,*x,*f;
259 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
261 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
262 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
263 real velec,felec,velecsum,facel,crf,krf,krf2;
266 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
274 jindex = nlist->jindex;
276 shiftidx = nlist->shift;
278 shiftvec = fr->shift_vec[0];
279 fshift = fr->fshift[0];
281 charge = mdatoms->chargeA;
283 vftab = kernel_data->table_elec->data;
284 vftabscale = kernel_data->table_elec->scale;
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 /* Load parameters for j particles */
343 /**************************
344 * CALCULATE INTERACTIONS *
345 **************************/
351 /* Calculate table index by multiplying r with table scale and truncate to integer */
357 /* CUBIC SPLINE TABLE ELECTROSTATICS */
359 Geps = vfeps*vftab[vfitab+2];
360 Heps2 = vfeps*vfeps*vftab[vfitab+3];
362 FF = Fp+Geps+2.0*Heps2;
363 felec = -qq00*FF*vftabscale*rinv00;
367 /* Calculate temporary vectorial force */
372 /* Update vectorial force */
376 f[j_coord_offset+DIM*0+XX] -= tx;
377 f[j_coord_offset+DIM*0+YY] -= ty;
378 f[j_coord_offset+DIM*0+ZZ] -= tz;
380 /* Inner loop uses 38 flops */
382 /* End of innermost loop */
385 f[i_coord_offset+DIM*0+XX] += fix0;
386 f[i_coord_offset+DIM*0+YY] += fiy0;
387 f[i_coord_offset+DIM*0+ZZ] += fiz0;
391 fshift[i_shift_offset+XX] += tx;
392 fshift[i_shift_offset+YY] += ty;
393 fshift[i_shift_offset+ZZ] += tz;
395 /* Increment number of inner iterations */
396 inneriter += j_index_end - j_index_start;
398 /* Outer loop uses 13 flops */
401 /* Increment number of outer iterations */
404 /* Update outer/inner flops */
406 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*38);