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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_ElecRFCut_VdwBhamSh_GeomP1P1_VF_c
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: Buckingham
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRFCut_VdwBhamSh_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;
104 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
105 rcutoff = fr->rcoulomb;
106 rcutoff2 = rcutoff*rcutoff;
108 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
114 /* Start outer loop over neighborlists */
115 for(iidx=0; iidx<nri; iidx++)
117 /* Load shift vector for this list */
118 i_shift_offset = DIM*shiftidx[iidx];
119 shX = shiftvec[i_shift_offset+XX];
120 shY = shiftvec[i_shift_offset+YY];
121 shZ = shiftvec[i_shift_offset+ZZ];
123 /* Load limits for loop over neighbors */
124 j_index_start = jindex[iidx];
125 j_index_end = jindex[iidx+1];
127 /* Get outer coordinate index */
129 i_coord_offset = DIM*inr;
131 /* Load i particle coords and add shift vector */
132 ix0 = shX + x[i_coord_offset+DIM*0+XX];
133 iy0 = shY + x[i_coord_offset+DIM*0+YY];
134 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
140 /* Load parameters for i particles */
141 iq0 = facel*charge[inr+0];
142 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
144 /* Reset potential sums */
148 /* Start inner kernel loop */
149 for(jidx=j_index_start; jidx<j_index_end; jidx++)
151 /* Get j neighbor index, and coordinate index */
153 j_coord_offset = DIM*jnr;
155 /* load j atom coordinates */
156 jx0 = x[j_coord_offset+DIM*0+XX];
157 jy0 = x[j_coord_offset+DIM*0+YY];
158 jz0 = x[j_coord_offset+DIM*0+ZZ];
160 /* Calculate displacement vector */
165 /* Calculate squared distance and things based on it */
166 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
168 rinv00 = gmx_invsqrt(rsq00);
170 rinvsq00 = rinv00*rinv00;
172 /* Load parameters for j particles */
174 vdwjidx0 = 3*vdwtype[jnr+0];
176 /**************************
177 * CALCULATE INTERACTIONS *
178 **************************/
186 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
187 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
188 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
190 /* REACTION-FIELD ELECTROSTATICS */
191 velec = qq00*(rinv00+krf*rsq00-crf);
192 felec = qq00*(rinv00*rinvsq00-krf2);
194 /* BUCKINGHAM DISPERSION/REPULSION */
195 rinvsix = rinvsq00*rinvsq00*rinvsq00;
196 vvdw6 = c6_00*rinvsix;
198 vvdwexp = cexp1_00*exp(-br);
199 vvdw = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
200 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
202 /* Update potential sums from outer loop */
208 /* Calculate temporary vectorial force */
213 /* Update vectorial force */
217 f[j_coord_offset+DIM*0+XX] -= tx;
218 f[j_coord_offset+DIM*0+YY] -= ty;
219 f[j_coord_offset+DIM*0+ZZ] -= tz;
223 /* Inner loop uses 102 flops */
225 /* End of innermost loop */
228 f[i_coord_offset+DIM*0+XX] += fix0;
229 f[i_coord_offset+DIM*0+YY] += fiy0;
230 f[i_coord_offset+DIM*0+ZZ] += fiz0;
234 fshift[i_shift_offset+XX] += tx;
235 fshift[i_shift_offset+YY] += ty;
236 fshift[i_shift_offset+ZZ] += tz;
239 /* Update potential energies */
240 kernel_data->energygrp_elec[ggid] += velecsum;
241 kernel_data->energygrp_vdw[ggid] += vvdwsum;
243 /* Increment number of inner iterations */
244 inneriter += j_index_end - j_index_start;
246 /* Outer loop uses 15 flops */
249 /* Increment number of outer iterations */
252 /* Update outer/inner flops */
254 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*102);
257 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_F_c
258 * Electrostatics interaction: ReactionField
259 * VdW interaction: Buckingham
260 * Geometry: Particle-Particle
261 * Calculate force/pot: Force
264 nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_F_c
265 (t_nblist * gmx_restrict nlist,
266 rvec * gmx_restrict xx,
267 rvec * gmx_restrict ff,
268 t_forcerec * gmx_restrict fr,
269 t_mdatoms * gmx_restrict mdatoms,
270 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
271 t_nrnb * gmx_restrict nrnb)
273 int i_shift_offset,i_coord_offset,j_coord_offset;
274 int j_index_start,j_index_end;
275 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
276 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
277 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
278 real *shiftvec,*fshift,*x,*f;
280 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
282 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
283 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
284 real velec,felec,velecsum,facel,crf,krf,krf2;
287 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
296 jindex = nlist->jindex;
298 shiftidx = nlist->shift;
300 shiftvec = fr->shift_vec[0];
301 fshift = fr->fshift[0];
303 charge = mdatoms->chargeA;
307 nvdwtype = fr->ntype;
309 vdwtype = mdatoms->typeA;
311 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
312 rcutoff = fr->rcoulomb;
313 rcutoff2 = rcutoff*rcutoff;
315 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
321 /* Start outer loop over neighborlists */
322 for(iidx=0; iidx<nri; iidx++)
324 /* Load shift vector for this list */
325 i_shift_offset = DIM*shiftidx[iidx];
326 shX = shiftvec[i_shift_offset+XX];
327 shY = shiftvec[i_shift_offset+YY];
328 shZ = shiftvec[i_shift_offset+ZZ];
330 /* Load limits for loop over neighbors */
331 j_index_start = jindex[iidx];
332 j_index_end = jindex[iidx+1];
334 /* Get outer coordinate index */
336 i_coord_offset = DIM*inr;
338 /* Load i particle coords and add shift vector */
339 ix0 = shX + x[i_coord_offset+DIM*0+XX];
340 iy0 = shY + x[i_coord_offset+DIM*0+YY];
341 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
347 /* Load parameters for i particles */
348 iq0 = facel*charge[inr+0];
349 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
351 /* Start inner kernel loop */
352 for(jidx=j_index_start; jidx<j_index_end; jidx++)
354 /* Get j neighbor index, and coordinate index */
356 j_coord_offset = DIM*jnr;
358 /* load j atom coordinates */
359 jx0 = x[j_coord_offset+DIM*0+XX];
360 jy0 = x[j_coord_offset+DIM*0+YY];
361 jz0 = x[j_coord_offset+DIM*0+ZZ];
363 /* Calculate displacement vector */
368 /* Calculate squared distance and things based on it */
369 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
371 rinv00 = gmx_invsqrt(rsq00);
373 rinvsq00 = rinv00*rinv00;
375 /* Load parameters for j particles */
377 vdwjidx0 = 3*vdwtype[jnr+0];
379 /**************************
380 * CALCULATE INTERACTIONS *
381 **************************/
389 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
390 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
391 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
393 /* REACTION-FIELD ELECTROSTATICS */
394 felec = qq00*(rinv00*rinvsq00-krf2);
396 /* BUCKINGHAM DISPERSION/REPULSION */
397 rinvsix = rinvsq00*rinvsq00*rinvsq00;
398 vvdw6 = c6_00*rinvsix;
400 vvdwexp = cexp1_00*exp(-br);
401 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
405 /* Calculate temporary vectorial force */
410 /* Update vectorial force */
414 f[j_coord_offset+DIM*0+XX] -= tx;
415 f[j_coord_offset+DIM*0+YY] -= ty;
416 f[j_coord_offset+DIM*0+ZZ] -= tz;
420 /* Inner loop uses 63 flops */
422 /* End of innermost loop */
425 f[i_coord_offset+DIM*0+XX] += fix0;
426 f[i_coord_offset+DIM*0+YY] += fiy0;
427 f[i_coord_offset+DIM*0+ZZ] += fiz0;
431 fshift[i_shift_offset+XX] += tx;
432 fshift[i_shift_offset+YY] += ty;
433 fshift[i_shift_offset+ZZ] += tz;
435 /* Increment number of inner iterations */
436 inneriter += j_index_end - j_index_start;
438 /* Outer loop uses 13 flops */
441 /* Increment number of outer iterations */
444 /* Update outer/inner flops */
446 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);