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36 * Note: this file was generated by the GROMACS c kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
48 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwBham_GeomP1P1_VF_c
49 * Electrostatics interaction: Coulomb
50 * VdW interaction: Buckingham
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecCoul_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;
97 vdwtype = mdatoms->typeA;
102 /* Start outer loop over neighborlists */
103 for(iidx=0; iidx<nri; iidx++)
105 /* Load shift vector for this list */
106 i_shift_offset = DIM*shiftidx[iidx];
107 shX = shiftvec[i_shift_offset+XX];
108 shY = shiftvec[i_shift_offset+YY];
109 shZ = shiftvec[i_shift_offset+ZZ];
111 /* Load limits for loop over neighbors */
112 j_index_start = jindex[iidx];
113 j_index_end = jindex[iidx+1];
115 /* Get outer coordinate index */
117 i_coord_offset = DIM*inr;
119 /* Load i particle coords and add shift vector */
120 ix0 = shX + x[i_coord_offset+DIM*0+XX];
121 iy0 = shY + x[i_coord_offset+DIM*0+YY];
122 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
128 /* Load parameters for i particles */
129 iq0 = facel*charge[inr+0];
130 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
132 /* Reset potential sums */
136 /* Start inner kernel loop */
137 for(jidx=j_index_start; jidx<j_index_end; jidx++)
139 /* Get j neighbor index, and coordinate index */
141 j_coord_offset = DIM*jnr;
143 /* load j atom coordinates */
144 jx0 = x[j_coord_offset+DIM*0+XX];
145 jy0 = x[j_coord_offset+DIM*0+YY];
146 jz0 = x[j_coord_offset+DIM*0+ZZ];
148 /* Calculate displacement vector */
153 /* Calculate squared distance and things based on it */
154 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
156 rinv00 = gmx_invsqrt(rsq00);
158 rinvsq00 = rinv00*rinv00;
160 /* Load parameters for j particles */
162 vdwjidx0 = 3*vdwtype[jnr+0];
164 /**************************
165 * CALCULATE INTERACTIONS *
166 **************************/
171 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
172 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
173 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
175 /* COULOMB ELECTROSTATICS */
177 felec = velec*rinvsq00;
179 /* BUCKINGHAM DISPERSION/REPULSION */
180 rinvsix = rinvsq00*rinvsq00*rinvsq00;
181 vvdw6 = c6_00*rinvsix;
183 vvdwexp = cexp1_00*exp(-br);
184 vvdw = vvdwexp - vvdw6*(1.0/6.0);
185 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
187 /* 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;
206 /* Inner loop uses 67 flops */
208 /* End of innermost loop */
211 f[i_coord_offset+DIM*0+XX] += fix0;
212 f[i_coord_offset+DIM*0+YY] += fiy0;
213 f[i_coord_offset+DIM*0+ZZ] += fiz0;
217 fshift[i_shift_offset+XX] += tx;
218 fshift[i_shift_offset+YY] += ty;
219 fshift[i_shift_offset+ZZ] += tz;
222 /* Update potential energies */
223 kernel_data->energygrp_elec[ggid] += velecsum;
224 kernel_data->energygrp_vdw[ggid] += vvdwsum;
226 /* Increment number of inner iterations */
227 inneriter += j_index_end - j_index_start;
229 /* Outer loop uses 15 flops */
232 /* Increment number of outer iterations */
235 /* Update outer/inner flops */
237 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*67);
240 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
241 * Electrostatics interaction: Coulomb
242 * VdW interaction: Buckingham
243 * Geometry: Particle-Particle
244 * Calculate force/pot: Force
247 nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
248 (t_nblist * gmx_restrict nlist,
249 rvec * gmx_restrict xx,
250 rvec * gmx_restrict ff,
251 t_forcerec * gmx_restrict fr,
252 t_mdatoms * gmx_restrict mdatoms,
253 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
254 t_nrnb * gmx_restrict nrnb)
256 int i_shift_offset,i_coord_offset,j_coord_offset;
257 int j_index_start,j_index_end;
258 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
259 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
260 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
261 real *shiftvec,*fshift,*x,*f;
263 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
265 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
266 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
267 real velec,felec,velecsum,facel,crf,krf,krf2;
270 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
279 jindex = nlist->jindex;
281 shiftidx = nlist->shift;
283 shiftvec = fr->shift_vec[0];
284 fshift = fr->fshift[0];
286 charge = mdatoms->chargeA;
287 nvdwtype = fr->ntype;
289 vdwtype = mdatoms->typeA;
294 /* Start outer loop over neighborlists */
295 for(iidx=0; iidx<nri; iidx++)
297 /* Load shift vector for this list */
298 i_shift_offset = DIM*shiftidx[iidx];
299 shX = shiftvec[i_shift_offset+XX];
300 shY = shiftvec[i_shift_offset+YY];
301 shZ = shiftvec[i_shift_offset+ZZ];
303 /* Load limits for loop over neighbors */
304 j_index_start = jindex[iidx];
305 j_index_end = jindex[iidx+1];
307 /* Get outer coordinate index */
309 i_coord_offset = DIM*inr;
311 /* Load i particle coords and add shift vector */
312 ix0 = shX + x[i_coord_offset+DIM*0+XX];
313 iy0 = shY + x[i_coord_offset+DIM*0+YY];
314 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
320 /* Load parameters for i particles */
321 iq0 = facel*charge[inr+0];
322 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
324 /* Start inner kernel loop */
325 for(jidx=j_index_start; jidx<j_index_end; jidx++)
327 /* Get j neighbor index, and coordinate index */
329 j_coord_offset = DIM*jnr;
331 /* load j atom coordinates */
332 jx0 = x[j_coord_offset+DIM*0+XX];
333 jy0 = x[j_coord_offset+DIM*0+YY];
334 jz0 = x[j_coord_offset+DIM*0+ZZ];
336 /* Calculate displacement vector */
341 /* Calculate squared distance and things based on it */
342 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
344 rinv00 = gmx_invsqrt(rsq00);
346 rinvsq00 = rinv00*rinv00;
348 /* Load parameters for j particles */
350 vdwjidx0 = 3*vdwtype[jnr+0];
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
359 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
360 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
361 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
363 /* COULOMB ELECTROSTATICS */
365 felec = velec*rinvsq00;
367 /* BUCKINGHAM DISPERSION/REPULSION */
368 rinvsix = rinvsq00*rinvsq00*rinvsq00;
369 vvdw6 = c6_00*rinvsix;
371 vvdwexp = cexp1_00*exp(-br);
372 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
376 /* Calculate temporary vectorial force */
381 /* Update vectorial force */
385 f[j_coord_offset+DIM*0+XX] -= tx;
386 f[j_coord_offset+DIM*0+YY] -= ty;
387 f[j_coord_offset+DIM*0+ZZ] -= tz;
389 /* Inner loop uses 63 flops */
391 /* End of innermost loop */
394 f[i_coord_offset+DIM*0+XX] += fix0;
395 f[i_coord_offset+DIM*0+YY] += fiy0;
396 f[i_coord_offset+DIM*0+ZZ] += fiz0;
400 fshift[i_shift_offset+XX] += tx;
401 fshift[i_shift_offset+YY] += ty;
402 fshift[i_shift_offset+ZZ] += tz;
404 /* Increment number of inner iterations */
405 inneriter += j_index_end - j_index_start;
407 /* Outer loop uses 13 flops */
410 /* Increment number of outer iterations */
413 /* Update outer/inner flops */
415 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);