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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_ElecRFCut_VdwBhamSw_GeomP1P1_VF_c
49 * Electrostatics interaction: ReactionField
50 * VdW interaction: Buckingham
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecRFCut_VdwBhamSw_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;
81 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
88 jindex = nlist->jindex;
90 shiftidx = nlist->shift;
92 shiftvec = fr->shift_vec[0];
93 fshift = fr->fshift[0];
95 charge = mdatoms->chargeA;
101 vdwtype = mdatoms->typeA;
103 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
104 rcutoff = fr->rcoulomb;
105 rcutoff2 = rcutoff*rcutoff;
107 rswitch = fr->rvdw_switch;
108 /* Setup switch parameters */
110 swV3 = -10.0/(d*d*d);
111 swV4 = 15.0/(d*d*d*d);
112 swV5 = -6.0/(d*d*d*d*d);
113 swF2 = -30.0/(d*d*d);
114 swF3 = 60.0/(d*d*d*d);
115 swF4 = -30.0/(d*d*d*d*d);
120 /* Start outer loop over neighborlists */
121 for(iidx=0; iidx<nri; iidx++)
123 /* Load shift vector for this list */
124 i_shift_offset = DIM*shiftidx[iidx];
125 shX = shiftvec[i_shift_offset+XX];
126 shY = shiftvec[i_shift_offset+YY];
127 shZ = shiftvec[i_shift_offset+ZZ];
129 /* Load limits for loop over neighbors */
130 j_index_start = jindex[iidx];
131 j_index_end = jindex[iidx+1];
133 /* Get outer coordinate index */
135 i_coord_offset = DIM*inr;
137 /* Load i particle coords and add shift vector */
138 ix0 = shX + x[i_coord_offset+DIM*0+XX];
139 iy0 = shY + x[i_coord_offset+DIM*0+YY];
140 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
146 /* Load parameters for i particles */
147 iq0 = facel*charge[inr+0];
148 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
150 /* Reset potential sums */
154 /* Start inner kernel loop */
155 for(jidx=j_index_start; jidx<j_index_end; jidx++)
157 /* Get j neighbor index, and coordinate index */
159 j_coord_offset = DIM*jnr;
161 /* load j atom coordinates */
162 jx0 = x[j_coord_offset+DIM*0+XX];
163 jy0 = x[j_coord_offset+DIM*0+YY];
164 jz0 = x[j_coord_offset+DIM*0+ZZ];
166 /* Calculate displacement vector */
171 /* Calculate squared distance and things based on it */
172 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
174 rinv00 = gmx_invsqrt(rsq00);
176 rinvsq00 = rinv00*rinv00;
178 /* Load parameters for j particles */
180 vdwjidx0 = 3*vdwtype[jnr+0];
182 /**************************
183 * CALCULATE INTERACTIONS *
184 **************************/
192 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
193 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
194 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
196 /* REACTION-FIELD ELECTROSTATICS */
197 velec = qq00*(rinv00+krf*rsq00-crf);
198 felec = qq00*(rinv00*rinvsq00-krf2);
200 /* BUCKINGHAM DISPERSION/REPULSION */
201 rinvsix = rinvsq00*rinvsq00*rinvsq00;
202 vvdw6 = c6_00*rinvsix;
204 vvdwexp = cexp1_00*exp(-br);
205 vvdw = vvdwexp - vvdw6*(1.0/6.0);
206 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
209 d = (d>0.0) ? d : 0.0;
211 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
213 dsw = d2*(swF2+d*(swF3+d*swF4));
215 /* Evaluate switch function */
216 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
217 fvdw = fvdw*sw - rinv00*vvdw*dsw;
220 /* Update potential sums from outer loop */
226 /* Calculate temporary vectorial force */
231 /* Update vectorial force */
235 f[j_coord_offset+DIM*0+XX] -= tx;
236 f[j_coord_offset+DIM*0+YY] -= ty;
237 f[j_coord_offset+DIM*0+ZZ] -= tz;
241 /* Inner loop uses 89 flops */
243 /* End of innermost loop */
246 f[i_coord_offset+DIM*0+XX] += fix0;
247 f[i_coord_offset+DIM*0+YY] += fiy0;
248 f[i_coord_offset+DIM*0+ZZ] += fiz0;
252 fshift[i_shift_offset+XX] += tx;
253 fshift[i_shift_offset+YY] += ty;
254 fshift[i_shift_offset+ZZ] += tz;
257 /* Update potential energies */
258 kernel_data->energygrp_elec[ggid] += velecsum;
259 kernel_data->energygrp_vdw[ggid] += vvdwsum;
261 /* Increment number of inner iterations */
262 inneriter += j_index_end - j_index_start;
264 /* Outer loop uses 15 flops */
267 /* Increment number of outer iterations */
270 /* Update outer/inner flops */
272 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*89);
275 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwBhamSw_GeomP1P1_F_c
276 * Electrostatics interaction: ReactionField
277 * VdW interaction: Buckingham
278 * Geometry: Particle-Particle
279 * Calculate force/pot: Force
282 nb_kernel_ElecRFCut_VdwBhamSw_GeomP1P1_F_c
283 (t_nblist * gmx_restrict nlist,
284 rvec * gmx_restrict xx,
285 rvec * gmx_restrict ff,
286 t_forcerec * gmx_restrict fr,
287 t_mdatoms * gmx_restrict mdatoms,
288 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
289 t_nrnb * gmx_restrict nrnb)
291 int i_shift_offset,i_coord_offset,j_coord_offset;
292 int j_index_start,j_index_end;
293 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
294 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
295 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
296 real *shiftvec,*fshift,*x,*f;
298 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
300 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
301 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
302 real velec,felec,velecsum,facel,crf,krf,krf2;
305 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
308 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
315 jindex = nlist->jindex;
317 shiftidx = nlist->shift;
319 shiftvec = fr->shift_vec[0];
320 fshift = fr->fshift[0];
322 charge = mdatoms->chargeA;
326 nvdwtype = fr->ntype;
328 vdwtype = mdatoms->typeA;
330 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
331 rcutoff = fr->rcoulomb;
332 rcutoff2 = rcutoff*rcutoff;
334 rswitch = fr->rvdw_switch;
335 /* Setup switch parameters */
337 swV3 = -10.0/(d*d*d);
338 swV4 = 15.0/(d*d*d*d);
339 swV5 = -6.0/(d*d*d*d*d);
340 swF2 = -30.0/(d*d*d);
341 swF3 = 60.0/(d*d*d*d);
342 swF4 = -30.0/(d*d*d*d*d);
347 /* Start outer loop over neighborlists */
348 for(iidx=0; iidx<nri; iidx++)
350 /* Load shift vector for this list */
351 i_shift_offset = DIM*shiftidx[iidx];
352 shX = shiftvec[i_shift_offset+XX];
353 shY = shiftvec[i_shift_offset+YY];
354 shZ = shiftvec[i_shift_offset+ZZ];
356 /* Load limits for loop over neighbors */
357 j_index_start = jindex[iidx];
358 j_index_end = jindex[iidx+1];
360 /* Get outer coordinate index */
362 i_coord_offset = DIM*inr;
364 /* Load i particle coords and add shift vector */
365 ix0 = shX + x[i_coord_offset+DIM*0+XX];
366 iy0 = shY + x[i_coord_offset+DIM*0+YY];
367 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
373 /* Load parameters for i particles */
374 iq0 = facel*charge[inr+0];
375 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
377 /* Start inner kernel loop */
378 for(jidx=j_index_start; jidx<j_index_end; jidx++)
380 /* Get j neighbor index, and coordinate index */
382 j_coord_offset = DIM*jnr;
384 /* load j atom coordinates */
385 jx0 = x[j_coord_offset+DIM*0+XX];
386 jy0 = x[j_coord_offset+DIM*0+YY];
387 jz0 = x[j_coord_offset+DIM*0+ZZ];
389 /* Calculate displacement vector */
394 /* Calculate squared distance and things based on it */
395 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
397 rinv00 = gmx_invsqrt(rsq00);
399 rinvsq00 = rinv00*rinv00;
401 /* Load parameters for j particles */
403 vdwjidx0 = 3*vdwtype[jnr+0];
405 /**************************
406 * CALCULATE INTERACTIONS *
407 **************************/
415 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
416 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
417 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
419 /* REACTION-FIELD ELECTROSTATICS */
420 felec = qq00*(rinv00*rinvsq00-krf2);
422 /* BUCKINGHAM DISPERSION/REPULSION */
423 rinvsix = rinvsq00*rinvsq00*rinvsq00;
424 vvdw6 = c6_00*rinvsix;
426 vvdwexp = cexp1_00*exp(-br);
427 vvdw = vvdwexp - vvdw6*(1.0/6.0);
428 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
431 d = (d>0.0) ? d : 0.0;
433 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
435 dsw = d2*(swF2+d*(swF3+d*swF4));
437 /* Evaluate switch function */
438 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
439 fvdw = fvdw*sw - rinv00*vvdw*dsw;
443 /* Calculate temporary vectorial force */
448 /* Update vectorial force */
452 f[j_coord_offset+DIM*0+XX] -= tx;
453 f[j_coord_offset+DIM*0+YY] -= ty;
454 f[j_coord_offset+DIM*0+ZZ] -= tz;
458 /* Inner loop uses 82 flops */
460 /* End of innermost loop */
463 f[i_coord_offset+DIM*0+XX] += fix0;
464 f[i_coord_offset+DIM*0+YY] += fiy0;
465 f[i_coord_offset+DIM*0+ZZ] += fiz0;
469 fshift[i_shift_offset+XX] += tx;
470 fshift[i_shift_offset+YY] += ty;
471 fshift[i_shift_offset+ZZ] += tz;
473 /* Increment number of inner iterations */
474 inneriter += j_index_end - j_index_start;
476 /* Outer loop uses 13 flops */
479 /* Increment number of outer iterations */
482 /* Update outer/inner flops */
484 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*82);