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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_ElecRF_VdwBham_GeomP1P1_VF_c
49 * Electrostatics interaction: ReactionField
50 * VdW interaction: Buckingham
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecRF_VdwBham_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;
87 jindex = nlist->jindex;
89 shiftidx = nlist->shift;
91 shiftvec = fr->shift_vec[0];
92 fshift = fr->fshift[0];
94 charge = mdatoms->chargeA;
100 vdwtype = mdatoms->typeA;
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];
133 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
135 /* 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 */
165 vdwjidx0 = 3*vdwtype[jnr+0];
167 /**************************
168 * CALCULATE INTERACTIONS *
169 **************************/
174 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
175 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
176 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
178 /* REACTION-FIELD ELECTROSTATICS */
179 velec = qq00*(rinv00+krf*rsq00-crf);
180 felec = qq00*(rinv00*rinvsq00-krf2);
182 /* BUCKINGHAM DISPERSION/REPULSION */
183 rinvsix = rinvsq00*rinvsq00*rinvsq00;
184 vvdw6 = c6_00*rinvsix;
186 vvdwexp = cexp1_00*exp(-br);
187 vvdw = vvdwexp - vvdw6*(1.0/6.0);
188 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
190 /* Update potential sums from outer loop */
196 /* Calculate temporary vectorial force */
201 /* Update vectorial force */
205 f[j_coord_offset+DIM*0+XX] -= tx;
206 f[j_coord_offset+DIM*0+YY] -= ty;
207 f[j_coord_offset+DIM*0+ZZ] -= tz;
209 /* Inner loop uses 71 flops */
211 /* End of innermost loop */
214 f[i_coord_offset+DIM*0+XX] += fix0;
215 f[i_coord_offset+DIM*0+YY] += fiy0;
216 f[i_coord_offset+DIM*0+ZZ] += fiz0;
220 fshift[i_shift_offset+XX] += tx;
221 fshift[i_shift_offset+YY] += ty;
222 fshift[i_shift_offset+ZZ] += tz;
225 /* Update potential energies */
226 kernel_data->energygrp_elec[ggid] += velecsum;
227 kernel_data->energygrp_vdw[ggid] += vvdwsum;
229 /* Increment number of inner iterations */
230 inneriter += j_index_end - j_index_start;
232 /* Outer loop uses 15 flops */
235 /* Increment number of outer iterations */
238 /* Update outer/inner flops */
240 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*71);
243 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
244 * Electrostatics interaction: ReactionField
245 * VdW interaction: Buckingham
246 * Geometry: Particle-Particle
247 * Calculate force/pot: Force
250 nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
251 (t_nblist * gmx_restrict nlist,
252 rvec * gmx_restrict xx,
253 rvec * gmx_restrict ff,
254 t_forcerec * gmx_restrict fr,
255 t_mdatoms * gmx_restrict mdatoms,
256 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
257 t_nrnb * gmx_restrict nrnb)
259 int i_shift_offset,i_coord_offset,j_coord_offset;
260 int j_index_start,j_index_end;
261 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
262 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
263 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
264 real *shiftvec,*fshift,*x,*f;
266 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
268 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
269 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
270 real velec,felec,velecsum,facel,crf,krf,krf2;
273 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
282 jindex = nlist->jindex;
284 shiftidx = nlist->shift;
286 shiftvec = fr->shift_vec[0];
287 fshift = fr->fshift[0];
289 charge = mdatoms->chargeA;
293 nvdwtype = fr->ntype;
295 vdwtype = mdatoms->typeA;
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];
328 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
330 /* Start inner kernel loop */
331 for(jidx=j_index_start; jidx<j_index_end; jidx++)
333 /* Get j neighbor index, and coordinate index */
335 j_coord_offset = DIM*jnr;
337 /* load j atom coordinates */
338 jx0 = x[j_coord_offset+DIM*0+XX];
339 jy0 = x[j_coord_offset+DIM*0+YY];
340 jz0 = x[j_coord_offset+DIM*0+ZZ];
342 /* Calculate displacement vector */
347 /* Calculate squared distance and things based on it */
348 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
350 rinv00 = gmx_invsqrt(rsq00);
352 rinvsq00 = rinv00*rinv00;
354 /* Load parameters for j particles */
356 vdwjidx0 = 3*vdwtype[jnr+0];
358 /**************************
359 * CALCULATE INTERACTIONS *
360 **************************/
365 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
366 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
367 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
369 /* REACTION-FIELD ELECTROSTATICS */
370 felec = qq00*(rinv00*rinvsq00-krf2);
372 /* BUCKINGHAM DISPERSION/REPULSION */
373 rinvsix = rinvsq00*rinvsq00*rinvsq00;
374 vvdw6 = c6_00*rinvsix;
376 vvdwexp = cexp1_00*exp(-br);
377 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
381 /* Calculate temporary vectorial force */
386 /* Update vectorial force */
390 f[j_coord_offset+DIM*0+XX] -= tx;
391 f[j_coord_offset+DIM*0+YY] -= ty;
392 f[j_coord_offset+DIM*0+ZZ] -= tz;
394 /* Inner loop uses 63 flops */
396 /* End of innermost loop */
399 f[i_coord_offset+DIM*0+XX] += fix0;
400 f[i_coord_offset+DIM*0+YY] += fiy0;
401 f[i_coord_offset+DIM*0+ZZ] += fiz0;
405 fshift[i_shift_offset+XX] += tx;
406 fshift[i_shift_offset+YY] += ty;
407 fshift[i_shift_offset+ZZ] += tz;
409 /* Increment number of inner iterations */
410 inneriter += j_index_end - j_index_start;
412 /* Outer loop uses 13 flops */
415 /* Increment number of outer iterations */
418 /* Update outer/inner flops */
420 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);