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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_ElecRF_VdwBham_GeomP1P1_VF_c
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: Buckingham
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRF_VdwBham_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 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
89 jindex = nlist->jindex;
91 shiftidx = nlist->shift;
93 shiftvec = fr->shift_vec[0];
94 fshift = fr->fshift[0];
96 charge = mdatoms->chargeA;
100 nvdwtype = fr->ntype;
102 vdwtype = mdatoms->typeA;
107 /* Start outer loop over neighborlists */
108 for(iidx=0; iidx<nri; iidx++)
110 /* Load shift vector for this list */
111 i_shift_offset = DIM*shiftidx[iidx];
112 shX = shiftvec[i_shift_offset+XX];
113 shY = shiftvec[i_shift_offset+YY];
114 shZ = shiftvec[i_shift_offset+ZZ];
116 /* Load limits for loop over neighbors */
117 j_index_start = jindex[iidx];
118 j_index_end = jindex[iidx+1];
120 /* Get outer coordinate index */
122 i_coord_offset = DIM*inr;
124 /* Load i particle coords and add shift vector */
125 ix0 = shX + x[i_coord_offset+DIM*0+XX];
126 iy0 = shY + x[i_coord_offset+DIM*0+YY];
127 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
133 /* Load parameters for i particles */
134 iq0 = facel*charge[inr+0];
135 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
137 /* Reset potential sums */
141 /* Start inner kernel loop */
142 for(jidx=j_index_start; jidx<j_index_end; jidx++)
144 /* Get j neighbor index, and coordinate index */
146 j_coord_offset = DIM*jnr;
148 /* load j atom coordinates */
149 jx0 = x[j_coord_offset+DIM*0+XX];
150 jy0 = x[j_coord_offset+DIM*0+YY];
151 jz0 = x[j_coord_offset+DIM*0+ZZ];
153 /* Calculate displacement vector */
158 /* Calculate squared distance and things based on it */
159 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
161 rinv00 = gmx_invsqrt(rsq00);
163 rinvsq00 = rinv00*rinv00;
165 /* Load parameters for j particles */
167 vdwjidx0 = 3*vdwtype[jnr+0];
169 /**************************
170 * CALCULATE INTERACTIONS *
171 **************************/
176 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
177 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
178 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
180 /* REACTION-FIELD ELECTROSTATICS */
181 velec = qq00*(rinv00+krf*rsq00-crf);
182 felec = qq00*(rinv00*rinvsq00-krf2);
184 /* BUCKINGHAM DISPERSION/REPULSION */
185 rinvsix = rinvsq00*rinvsq00*rinvsq00;
186 vvdw6 = c6_00*rinvsix;
188 vvdwexp = cexp1_00*exp(-br);
189 vvdw = vvdwexp - vvdw6*(1.0/6.0);
190 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
192 /* Update potential sums from outer loop */
198 /* Calculate temporary vectorial force */
203 /* Update vectorial force */
207 f[j_coord_offset+DIM*0+XX] -= tx;
208 f[j_coord_offset+DIM*0+YY] -= ty;
209 f[j_coord_offset+DIM*0+ZZ] -= tz;
211 /* Inner loop uses 71 flops */
213 /* End of innermost loop */
216 f[i_coord_offset+DIM*0+XX] += fix0;
217 f[i_coord_offset+DIM*0+YY] += fiy0;
218 f[i_coord_offset+DIM*0+ZZ] += fiz0;
222 fshift[i_shift_offset+XX] += tx;
223 fshift[i_shift_offset+YY] += ty;
224 fshift[i_shift_offset+ZZ] += tz;
227 /* Update potential energies */
228 kernel_data->energygrp_elec[ggid] += velecsum;
229 kernel_data->energygrp_vdw[ggid] += vvdwsum;
231 /* Increment number of inner iterations */
232 inneriter += j_index_end - j_index_start;
234 /* Outer loop uses 15 flops */
237 /* Increment number of outer iterations */
240 /* Update outer/inner flops */
242 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*71);
245 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
246 * Electrostatics interaction: ReactionField
247 * VdW interaction: Buckingham
248 * Geometry: Particle-Particle
249 * Calculate force/pot: Force
252 nb_kernel_ElecRF_VdwBham_GeomP1P1_F_c
253 (t_nblist * gmx_restrict nlist,
254 rvec * gmx_restrict xx,
255 rvec * gmx_restrict ff,
256 t_forcerec * gmx_restrict fr,
257 t_mdatoms * gmx_restrict mdatoms,
258 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
259 t_nrnb * gmx_restrict nrnb)
261 int i_shift_offset,i_coord_offset,j_coord_offset;
262 int j_index_start,j_index_end;
263 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
264 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
265 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
266 real *shiftvec,*fshift,*x,*f;
268 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
270 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
271 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
272 real velec,felec,velecsum,facel,crf,krf,krf2;
275 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
284 jindex = nlist->jindex;
286 shiftidx = nlist->shift;
288 shiftvec = fr->shift_vec[0];
289 fshift = fr->fshift[0];
291 charge = mdatoms->chargeA;
295 nvdwtype = fr->ntype;
297 vdwtype = mdatoms->typeA;
302 /* Start outer loop over neighborlists */
303 for(iidx=0; iidx<nri; iidx++)
305 /* Load shift vector for this list */
306 i_shift_offset = DIM*shiftidx[iidx];
307 shX = shiftvec[i_shift_offset+XX];
308 shY = shiftvec[i_shift_offset+YY];
309 shZ = shiftvec[i_shift_offset+ZZ];
311 /* Load limits for loop over neighbors */
312 j_index_start = jindex[iidx];
313 j_index_end = jindex[iidx+1];
315 /* Get outer coordinate index */
317 i_coord_offset = DIM*inr;
319 /* Load i particle coords and add shift vector */
320 ix0 = shX + x[i_coord_offset+DIM*0+XX];
321 iy0 = shY + x[i_coord_offset+DIM*0+YY];
322 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
328 /* Load parameters for i particles */
329 iq0 = facel*charge[inr+0];
330 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
332 /* Start inner kernel loop */
333 for(jidx=j_index_start; jidx<j_index_end; jidx++)
335 /* Get j neighbor index, and coordinate index */
337 j_coord_offset = DIM*jnr;
339 /* load j atom coordinates */
340 jx0 = x[j_coord_offset+DIM*0+XX];
341 jy0 = x[j_coord_offset+DIM*0+YY];
342 jz0 = x[j_coord_offset+DIM*0+ZZ];
344 /* Calculate displacement vector */
349 /* Calculate squared distance and things based on it */
350 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
352 rinv00 = gmx_invsqrt(rsq00);
354 rinvsq00 = rinv00*rinv00;
356 /* Load parameters for j particles */
358 vdwjidx0 = 3*vdwtype[jnr+0];
360 /**************************
361 * CALCULATE INTERACTIONS *
362 **************************/
367 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
368 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
369 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
371 /* REACTION-FIELD ELECTROSTATICS */
372 felec = qq00*(rinv00*rinvsq00-krf2);
374 /* BUCKINGHAM DISPERSION/REPULSION */
375 rinvsix = rinvsq00*rinvsq00*rinvsq00;
376 vvdw6 = c6_00*rinvsix;
378 vvdwexp = cexp1_00*exp(-br);
379 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
383 /* Calculate temporary vectorial force */
388 /* Update vectorial force */
392 f[j_coord_offset+DIM*0+XX] -= tx;
393 f[j_coord_offset+DIM*0+YY] -= ty;
394 f[j_coord_offset+DIM*0+ZZ] -= tz;
396 /* Inner loop uses 63 flops */
398 /* End of innermost loop */
401 f[i_coord_offset+DIM*0+XX] += fix0;
402 f[i_coord_offset+DIM*0+YY] += fiy0;
403 f[i_coord_offset+DIM*0+ZZ] += fiz0;
407 fshift[i_shift_offset+XX] += tx;
408 fshift[i_shift_offset+YY] += ty;
409 fshift[i_shift_offset+ZZ] += tz;
411 /* Increment number of inner iterations */
412 inneriter += j_index_end - j_index_start;
414 /* Outer loop uses 13 flops */
417 /* Increment number of outer iterations */
420 /* Update outer/inner flops */
422 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);