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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_VdwCSTab_GeomP1P1_VF_c
49 * Electrostatics interaction: Coulomb
50 * VdW interaction: CubicSplineTable
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecCoul_VdwCSTab_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;
82 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
90 jindex = nlist->jindex;
92 shiftidx = nlist->shift;
94 shiftvec = fr->shift_vec[0];
95 fshift = fr->fshift[0];
97 charge = mdatoms->chargeA;
100 vdwtype = mdatoms->typeA;
102 vftab = kernel_data->table_vdw->data;
103 vftabscale = kernel_data->table_vdw->scale;
108 /* Start outer loop over neighborlists */
109 for(iidx=0; iidx<nri; iidx++)
111 /* Load shift vector for this list */
112 i_shift_offset = DIM*shiftidx[iidx];
113 shX = shiftvec[i_shift_offset+XX];
114 shY = shiftvec[i_shift_offset+YY];
115 shZ = shiftvec[i_shift_offset+ZZ];
117 /* Load limits for loop over neighbors */
118 j_index_start = jindex[iidx];
119 j_index_end = jindex[iidx+1];
121 /* Get outer coordinate index */
123 i_coord_offset = DIM*inr;
125 /* Load i particle coords and add shift vector */
126 ix0 = shX + x[i_coord_offset+DIM*0+XX];
127 iy0 = shY + x[i_coord_offset+DIM*0+YY];
128 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
134 /* Load parameters for i particles */
135 iq0 = facel*charge[inr+0];
136 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
138 /* Reset potential sums */
142 /* Start inner kernel loop */
143 for(jidx=j_index_start; jidx<j_index_end; jidx++)
145 /* Get j neighbor index, and coordinate index */
147 j_coord_offset = DIM*jnr;
149 /* load j atom coordinates */
150 jx0 = x[j_coord_offset+DIM*0+XX];
151 jy0 = x[j_coord_offset+DIM*0+YY];
152 jz0 = x[j_coord_offset+DIM*0+ZZ];
154 /* Calculate displacement vector */
159 /* Calculate squared distance and things based on it */
160 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
162 rinv00 = gmx_invsqrt(rsq00);
164 rinvsq00 = rinv00*rinv00;
166 /* Load parameters for j particles */
168 vdwjidx0 = 2*vdwtype[jnr+0];
170 /**************************
171 * CALCULATE INTERACTIONS *
172 **************************/
177 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
178 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
180 /* Calculate table index by multiplying r with table scale and truncate to integer */
186 /* COULOMB ELECTROSTATICS */
188 felec = velec*rinvsq00;
190 /* CUBIC SPLINE TABLE DISPERSION */
194 Geps = vfeps*vftab[vfitab+2];
195 Heps2 = vfeps*vfeps*vftab[vfitab+3];
199 FF = Fp+Geps+2.0*Heps2;
202 /* CUBIC SPLINE TABLE REPULSION */
205 Geps = vfeps*vftab[vfitab+6];
206 Heps2 = vfeps*vfeps*vftab[vfitab+7];
210 FF = Fp+Geps+2.0*Heps2;
213 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
215 /* Update potential sums from outer loop */
221 /* Calculate temporary vectorial force */
226 /* Update vectorial force */
230 f[j_coord_offset+DIM*0+XX] -= tx;
231 f[j_coord_offset+DIM*0+YY] -= ty;
232 f[j_coord_offset+DIM*0+ZZ] -= tz;
234 /* Inner loop uses 62 flops */
236 /* End of innermost loop */
239 f[i_coord_offset+DIM*0+XX] += fix0;
240 f[i_coord_offset+DIM*0+YY] += fiy0;
241 f[i_coord_offset+DIM*0+ZZ] += fiz0;
245 fshift[i_shift_offset+XX] += tx;
246 fshift[i_shift_offset+YY] += ty;
247 fshift[i_shift_offset+ZZ] += tz;
250 /* Update potential energies */
251 kernel_data->energygrp_elec[ggid] += velecsum;
252 kernel_data->energygrp_vdw[ggid] += vvdwsum;
254 /* Increment number of inner iterations */
255 inneriter += j_index_end - j_index_start;
257 /* Outer loop uses 15 flops */
260 /* Increment number of outer iterations */
263 /* Update outer/inner flops */
265 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*62);
268 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_c
269 * Electrostatics interaction: Coulomb
270 * VdW interaction: CubicSplineTable
271 * Geometry: Particle-Particle
272 * Calculate force/pot: Force
275 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_c
276 (t_nblist * gmx_restrict nlist,
277 rvec * gmx_restrict xx,
278 rvec * gmx_restrict ff,
279 t_forcerec * gmx_restrict fr,
280 t_mdatoms * gmx_restrict mdatoms,
281 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
282 t_nrnb * gmx_restrict nrnb)
284 int i_shift_offset,i_coord_offset,j_coord_offset;
285 int j_index_start,j_index_end;
286 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
287 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
288 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
289 real *shiftvec,*fshift,*x,*f;
291 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
293 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
294 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
295 real velec,felec,velecsum,facel,crf,krf,krf2;
298 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
302 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
310 jindex = nlist->jindex;
312 shiftidx = nlist->shift;
314 shiftvec = fr->shift_vec[0];
315 fshift = fr->fshift[0];
317 charge = mdatoms->chargeA;
318 nvdwtype = fr->ntype;
320 vdwtype = mdatoms->typeA;
322 vftab = kernel_data->table_vdw->data;
323 vftabscale = kernel_data->table_vdw->scale;
328 /* Start outer loop over neighborlists */
329 for(iidx=0; iidx<nri; iidx++)
331 /* Load shift vector for this list */
332 i_shift_offset = DIM*shiftidx[iidx];
333 shX = shiftvec[i_shift_offset+XX];
334 shY = shiftvec[i_shift_offset+YY];
335 shZ = shiftvec[i_shift_offset+ZZ];
337 /* Load limits for loop over neighbors */
338 j_index_start = jindex[iidx];
339 j_index_end = jindex[iidx+1];
341 /* Get outer coordinate index */
343 i_coord_offset = DIM*inr;
345 /* Load i particle coords and add shift vector */
346 ix0 = shX + x[i_coord_offset+DIM*0+XX];
347 iy0 = shY + x[i_coord_offset+DIM*0+YY];
348 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
354 /* Load parameters for i particles */
355 iq0 = facel*charge[inr+0];
356 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
358 /* Start inner kernel loop */
359 for(jidx=j_index_start; jidx<j_index_end; jidx++)
361 /* Get j neighbor index, and coordinate index */
363 j_coord_offset = DIM*jnr;
365 /* load j atom coordinates */
366 jx0 = x[j_coord_offset+DIM*0+XX];
367 jy0 = x[j_coord_offset+DIM*0+YY];
368 jz0 = x[j_coord_offset+DIM*0+ZZ];
370 /* Calculate displacement vector */
375 /* Calculate squared distance and things based on it */
376 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
378 rinv00 = gmx_invsqrt(rsq00);
380 rinvsq00 = rinv00*rinv00;
382 /* Load parameters for j particles */
384 vdwjidx0 = 2*vdwtype[jnr+0];
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
393 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
394 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
396 /* Calculate table index by multiplying r with table scale and truncate to integer */
402 /* COULOMB ELECTROSTATICS */
404 felec = velec*rinvsq00;
406 /* CUBIC SPLINE TABLE DISPERSION */
409 Geps = vfeps*vftab[vfitab+2];
410 Heps2 = vfeps*vfeps*vftab[vfitab+3];
412 FF = Fp+Geps+2.0*Heps2;
415 /* CUBIC SPLINE TABLE REPULSION */
417 Geps = vfeps*vftab[vfitab+6];
418 Heps2 = vfeps*vfeps*vftab[vfitab+7];
420 FF = Fp+Geps+2.0*Heps2;
422 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
426 /* Calculate temporary vectorial force */
431 /* Update vectorial force */
435 f[j_coord_offset+DIM*0+XX] -= tx;
436 f[j_coord_offset+DIM*0+YY] -= ty;
437 f[j_coord_offset+DIM*0+ZZ] -= tz;
439 /* Inner loop uses 53 flops */
441 /* End of innermost loop */
444 f[i_coord_offset+DIM*0+XX] += fix0;
445 f[i_coord_offset+DIM*0+YY] += fiy0;
446 f[i_coord_offset+DIM*0+ZZ] += fiz0;
450 fshift[i_shift_offset+XX] += tx;
451 fshift[i_shift_offset+YY] += ty;
452 fshift[i_shift_offset+ZZ] += tz;
454 /* Increment number of inner iterations */
455 inneriter += j_index_end - j_index_start;
457 /* Outer loop uses 13 flops */
460 /* Increment number of outer iterations */
463 /* Update outer/inner flops */
465 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*53);