2 * Note: this file was generated by the Gromacs c kernel generator.
4 * This source code is part of
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15 * the terms of the GNU Lesser General Public License as published by the Free
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28 #include "../nb_kernel.h"
29 #include "types/simple.h"
34 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_c
35 * Electrostatics interaction: ReactionField
36 * VdW interaction: LennardJones
37 * Geometry: Particle-Particle
38 * Calculate force/pot: PotentialAndForce
41 nb_kernel_ElecRF_VdwLJ_GeomP1P1_VF_c
42 (t_nblist * gmx_restrict nlist,
43 rvec * gmx_restrict xx,
44 rvec * gmx_restrict ff,
45 t_forcerec * gmx_restrict fr,
46 t_mdatoms * gmx_restrict mdatoms,
47 nb_kernel_data_t * gmx_restrict kernel_data,
48 t_nrnb * gmx_restrict nrnb)
50 int i_shift_offset,i_coord_offset,j_coord_offset;
51 int j_index_start,j_index_end;
52 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
53 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
54 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
55 real *shiftvec,*fshift,*x,*f;
57 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
59 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
60 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
61 real velec,felec,velecsum,facel,crf,krf,krf2;
64 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
73 jindex = nlist->jindex;
75 shiftidx = nlist->shift;
77 shiftvec = fr->shift_vec[0];
78 fshift = fr->fshift[0];
80 charge = mdatoms->chargeA;
86 vdwtype = mdatoms->typeA;
91 /* Start outer loop over neighborlists */
92 for(iidx=0; iidx<nri; iidx++)
94 /* Load shift vector for this list */
95 i_shift_offset = DIM*shiftidx[iidx];
96 shX = shiftvec[i_shift_offset+XX];
97 shY = shiftvec[i_shift_offset+YY];
98 shZ = shiftvec[i_shift_offset+ZZ];
100 /* Load limits for loop over neighbors */
101 j_index_start = jindex[iidx];
102 j_index_end = jindex[iidx+1];
104 /* Get outer coordinate index */
106 i_coord_offset = DIM*inr;
108 /* Load i particle coords and add shift vector */
109 ix0 = shX + x[i_coord_offset+DIM*0+XX];
110 iy0 = shY + x[i_coord_offset+DIM*0+YY];
111 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
117 /* Load parameters for i particles */
118 iq0 = facel*charge[inr+0];
119 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
121 /* Reset potential sums */
125 /* Start inner kernel loop */
126 for(jidx=j_index_start; jidx<j_index_end; jidx++)
128 /* Get j neighbor index, and coordinate index */
130 j_coord_offset = DIM*jnr;
132 /* load j atom coordinates */
133 jx0 = x[j_coord_offset+DIM*0+XX];
134 jy0 = x[j_coord_offset+DIM*0+YY];
135 jz0 = x[j_coord_offset+DIM*0+ZZ];
137 /* Calculate displacement vector */
142 /* Calculate squared distance and things based on it */
143 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
145 rinv00 = gmx_invsqrt(rsq00);
147 rinvsq00 = rinv00*rinv00;
149 /* Load parameters for j particles */
151 vdwjidx0 = 2*vdwtype[jnr+0];
153 /**************************
154 * CALCULATE INTERACTIONS *
155 **************************/
158 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
159 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
161 /* REACTION-FIELD ELECTROSTATICS */
162 velec = qq00*(rinv00+krf*rsq00-crf);
163 felec = qq00*(rinv00*rinvsq00-krf2);
165 /* LENNARD-JONES DISPERSION/REPULSION */
167 rinvsix = rinvsq00*rinvsq00*rinvsq00;
168 vvdw6 = c6_00*rinvsix;
169 vvdw12 = c12_00*rinvsix*rinvsix;
170 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
171 fvdw = (vvdw12-vvdw6)*rinvsq00;
173 /* Update potential sums from outer loop */
179 /* Calculate temporary vectorial force */
184 /* Update vectorial force */
188 f[j_coord_offset+DIM*0+XX] -= tx;
189 f[j_coord_offset+DIM*0+YY] -= ty;
190 f[j_coord_offset+DIM*0+ZZ] -= tz;
192 /* Inner loop uses 44 flops */
194 /* End of innermost loop */
197 f[i_coord_offset+DIM*0+XX] += fix0;
198 f[i_coord_offset+DIM*0+YY] += fiy0;
199 f[i_coord_offset+DIM*0+ZZ] += fiz0;
203 fshift[i_shift_offset+XX] += tx;
204 fshift[i_shift_offset+YY] += ty;
205 fshift[i_shift_offset+ZZ] += tz;
208 /* Update potential energies */
209 kernel_data->energygrp_elec[ggid] += velecsum;
210 kernel_data->energygrp_vdw[ggid] += vvdwsum;
212 /* Increment number of inner iterations */
213 inneriter += j_index_end - j_index_start;
215 /* Outer loop uses 15 flops */
218 /* Increment number of outer iterations */
221 /* Update outer/inner flops */
223 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*44);
226 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_c
227 * Electrostatics interaction: ReactionField
228 * VdW interaction: LennardJones
229 * Geometry: Particle-Particle
230 * Calculate force/pot: Force
233 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_c
234 (t_nblist * gmx_restrict nlist,
235 rvec * gmx_restrict xx,
236 rvec * gmx_restrict ff,
237 t_forcerec * gmx_restrict fr,
238 t_mdatoms * gmx_restrict mdatoms,
239 nb_kernel_data_t * gmx_restrict kernel_data,
240 t_nrnb * gmx_restrict nrnb)
242 int i_shift_offset,i_coord_offset,j_coord_offset;
243 int j_index_start,j_index_end;
244 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
245 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
246 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
247 real *shiftvec,*fshift,*x,*f;
249 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
251 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
252 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
253 real velec,felec,velecsum,facel,crf,krf,krf2;
256 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
265 jindex = nlist->jindex;
267 shiftidx = nlist->shift;
269 shiftvec = fr->shift_vec[0];
270 fshift = fr->fshift[0];
272 charge = mdatoms->chargeA;
276 nvdwtype = fr->ntype;
278 vdwtype = mdatoms->typeA;
283 /* Start outer loop over neighborlists */
284 for(iidx=0; iidx<nri; iidx++)
286 /* Load shift vector for this list */
287 i_shift_offset = DIM*shiftidx[iidx];
288 shX = shiftvec[i_shift_offset+XX];
289 shY = shiftvec[i_shift_offset+YY];
290 shZ = shiftvec[i_shift_offset+ZZ];
292 /* Load limits for loop over neighbors */
293 j_index_start = jindex[iidx];
294 j_index_end = jindex[iidx+1];
296 /* Get outer coordinate index */
298 i_coord_offset = DIM*inr;
300 /* Load i particle coords and add shift vector */
301 ix0 = shX + x[i_coord_offset+DIM*0+XX];
302 iy0 = shY + x[i_coord_offset+DIM*0+YY];
303 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
309 /* Load parameters for i particles */
310 iq0 = facel*charge[inr+0];
311 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
313 /* Start inner kernel loop */
314 for(jidx=j_index_start; jidx<j_index_end; jidx++)
316 /* Get j neighbor index, and coordinate index */
318 j_coord_offset = DIM*jnr;
320 /* load j atom coordinates */
321 jx0 = x[j_coord_offset+DIM*0+XX];
322 jy0 = x[j_coord_offset+DIM*0+YY];
323 jz0 = x[j_coord_offset+DIM*0+ZZ];
325 /* Calculate displacement vector */
330 /* Calculate squared distance and things based on it */
331 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
333 rinv00 = gmx_invsqrt(rsq00);
335 rinvsq00 = rinv00*rinv00;
337 /* Load parameters for j particles */
339 vdwjidx0 = 2*vdwtype[jnr+0];
341 /**************************
342 * CALCULATE INTERACTIONS *
343 **************************/
346 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
347 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
349 /* REACTION-FIELD ELECTROSTATICS */
350 felec = qq00*(rinv00*rinvsq00-krf2);
352 /* LENNARD-JONES DISPERSION/REPULSION */
354 rinvsix = rinvsq00*rinvsq00*rinvsq00;
355 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
359 /* Calculate temporary vectorial force */
364 /* Update vectorial force */
368 f[j_coord_offset+DIM*0+XX] -= tx;
369 f[j_coord_offset+DIM*0+YY] -= ty;
370 f[j_coord_offset+DIM*0+ZZ] -= tz;
372 /* Inner loop uses 34 flops */
374 /* End of innermost loop */
377 f[i_coord_offset+DIM*0+XX] += fix0;
378 f[i_coord_offset+DIM*0+YY] += fiy0;
379 f[i_coord_offset+DIM*0+ZZ] += fiz0;
383 fshift[i_shift_offset+XX] += tx;
384 fshift[i_shift_offset+YY] += ty;
385 fshift[i_shift_offset+ZZ] += tz;
387 /* Increment number of inner iterations */
388 inneriter += j_index_end - j_index_start;
390 /* Outer loop uses 13 flops */
393 /* Increment number of outer iterations */
396 /* Update outer/inner flops */
398 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*34);