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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_ElecEw_VdwBham_GeomP1P1_VF_c
51 * Electrostatics interaction: Ewald
52 * VdW interaction: Buckingham
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecEw_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;
84 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
92 jindex = nlist->jindex;
94 shiftidx = nlist->shift;
96 shiftvec = fr->shift_vec[0];
97 fshift = fr->fshift[0];
99 charge = mdatoms->chargeA;
100 nvdwtype = fr->ntype;
102 vdwtype = mdatoms->typeA;
104 sh_ewald = fr->ic->sh_ewald;
105 ewtab = fr->ic->tabq_coul_FDV0;
106 ewtabscale = fr->ic->tabq_scale;
107 ewtabhalfspace = 0.5/ewtabscale;
112 /* Start outer loop over neighborlists */
113 for(iidx=0; iidx<nri; iidx++)
115 /* Load shift vector for this list */
116 i_shift_offset = DIM*shiftidx[iidx];
117 shX = shiftvec[i_shift_offset+XX];
118 shY = shiftvec[i_shift_offset+YY];
119 shZ = shiftvec[i_shift_offset+ZZ];
121 /* Load limits for loop over neighbors */
122 j_index_start = jindex[iidx];
123 j_index_end = jindex[iidx+1];
125 /* Get outer coordinate index */
127 i_coord_offset = DIM*inr;
129 /* Load i particle coords and add shift vector */
130 ix0 = shX + x[i_coord_offset+DIM*0+XX];
131 iy0 = shY + x[i_coord_offset+DIM*0+YY];
132 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
138 /* Load parameters for i particles */
139 iq0 = facel*charge[inr+0];
140 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
142 /* Reset potential sums */
146 /* Start inner kernel loop */
147 for(jidx=j_index_start; jidx<j_index_end; jidx++)
149 /* Get j neighbor index, and coordinate index */
151 j_coord_offset = DIM*jnr;
153 /* load j atom coordinates */
154 jx0 = x[j_coord_offset+DIM*0+XX];
155 jy0 = x[j_coord_offset+DIM*0+YY];
156 jz0 = x[j_coord_offset+DIM*0+ZZ];
158 /* Calculate displacement vector */
163 /* Calculate squared distance and things based on it */
164 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
166 rinv00 = gmx_invsqrt(rsq00);
168 rinvsq00 = rinv00*rinv00;
170 /* Load parameters for j particles */
172 vdwjidx0 = 3*vdwtype[jnr+0];
174 /**************************
175 * CALCULATE INTERACTIONS *
176 **************************/
181 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
182 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
183 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
185 /* EWALD ELECTROSTATICS */
187 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
188 ewrt = r00*ewtabscale;
192 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
193 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
194 felec = qq00*rinv00*(rinvsq00-felec);
196 /* BUCKINGHAM DISPERSION/REPULSION */
197 rinvsix = rinvsq00*rinvsq00*rinvsq00;
198 vvdw6 = c6_00*rinvsix;
200 vvdwexp = cexp1_00*exp(-br);
201 vvdw = vvdwexp - vvdw6*(1.0/6.0);
202 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
204 /* Update potential sums from outer loop */
210 /* Calculate temporary vectorial force */
215 /* Update vectorial force */
219 f[j_coord_offset+DIM*0+XX] -= tx;
220 f[j_coord_offset+DIM*0+YY] -= ty;
221 f[j_coord_offset+DIM*0+ZZ] -= tz;
223 /* Inner loop uses 79 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*79);
257 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwBham_GeomP1P1_F_c
258 * Electrostatics interaction: Ewald
259 * VdW interaction: Buckingham
260 * Geometry: Particle-Particle
261 * Calculate force/pot: Force
264 nb_kernel_ElecEw_VdwBham_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;
291 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
299 jindex = nlist->jindex;
301 shiftidx = nlist->shift;
303 shiftvec = fr->shift_vec[0];
304 fshift = fr->fshift[0];
306 charge = mdatoms->chargeA;
307 nvdwtype = fr->ntype;
309 vdwtype = mdatoms->typeA;
311 sh_ewald = fr->ic->sh_ewald;
312 ewtab = fr->ic->tabq_coul_F;
313 ewtabscale = fr->ic->tabq_scale;
314 ewtabhalfspace = 0.5/ewtabscale;
319 /* Start outer loop over neighborlists */
320 for(iidx=0; iidx<nri; iidx++)
322 /* Load shift vector for this list */
323 i_shift_offset = DIM*shiftidx[iidx];
324 shX = shiftvec[i_shift_offset+XX];
325 shY = shiftvec[i_shift_offset+YY];
326 shZ = shiftvec[i_shift_offset+ZZ];
328 /* Load limits for loop over neighbors */
329 j_index_start = jindex[iidx];
330 j_index_end = jindex[iidx+1];
332 /* Get outer coordinate index */
334 i_coord_offset = DIM*inr;
336 /* Load i particle coords and add shift vector */
337 ix0 = shX + x[i_coord_offset+DIM*0+XX];
338 iy0 = shY + x[i_coord_offset+DIM*0+YY];
339 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
345 /* Load parameters for i particles */
346 iq0 = facel*charge[inr+0];
347 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
349 /* Start inner kernel loop */
350 for(jidx=j_index_start; jidx<j_index_end; jidx++)
352 /* Get j neighbor index, and coordinate index */
354 j_coord_offset = DIM*jnr;
356 /* load j atom coordinates */
357 jx0 = x[j_coord_offset+DIM*0+XX];
358 jy0 = x[j_coord_offset+DIM*0+YY];
359 jz0 = x[j_coord_offset+DIM*0+ZZ];
361 /* Calculate displacement vector */
366 /* Calculate squared distance and things based on it */
367 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
369 rinv00 = gmx_invsqrt(rsq00);
371 rinvsq00 = rinv00*rinv00;
373 /* Load parameters for j particles */
375 vdwjidx0 = 3*vdwtype[jnr+0];
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
384 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
385 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
386 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
388 /* EWALD ELECTROSTATICS */
390 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
391 ewrt = r00*ewtabscale;
394 felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1];
395 felec = qq00*rinv00*(rinvsq00-felec);
397 /* BUCKINGHAM DISPERSION/REPULSION */
398 rinvsix = rinvsq00*rinvsq00*rinvsq00;
399 vvdw6 = c6_00*rinvsix;
401 vvdwexp = cexp1_00*exp(-br);
402 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
406 /* Calculate temporary vectorial force */
411 /* Update vectorial force */
415 f[j_coord_offset+DIM*0+XX] -= tx;
416 f[j_coord_offset+DIM*0+YY] -= ty;
417 f[j_coord_offset+DIM*0+ZZ] -= tz;
419 /* Inner loop uses 69 flops */
421 /* End of innermost loop */
424 f[i_coord_offset+DIM*0+XX] += fix0;
425 f[i_coord_offset+DIM*0+YY] += fiy0;
426 f[i_coord_offset+DIM*0+ZZ] += fiz0;
430 fshift[i_shift_offset+XX] += tx;
431 fshift[i_shift_offset+YY] += ty;
432 fshift[i_shift_offset+ZZ] += tz;
434 /* Increment number of inner iterations */
435 inneriter += j_index_end - j_index_start;
437 /* Outer loop uses 13 flops */
440 /* Increment number of outer iterations */
443 /* Update outer/inner flops */
445 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*69);