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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_ElecRF_VdwLJ_GeomP1P1_VF_c
51 * Electrostatics interaction: ReactionField
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecRF_VdwLJ_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;
107 /* Start outer loop over neighborlists */
108 for(iidx=0; iidx<nri; iidx++)
110 /* Load shift vector for this list */
111 i_shift_offset = DIM*shiftidx[iidx];
112 shX = shiftvec[i_shift_offset+XX];
113 shY = shiftvec[i_shift_offset+YY];
114 shZ = shiftvec[i_shift_offset+ZZ];
116 /* Load limits for loop over neighbors */
117 j_index_start = jindex[iidx];
118 j_index_end = jindex[iidx+1];
120 /* Get outer coordinate index */
122 i_coord_offset = DIM*inr;
124 /* Load i particle coords and add shift vector */
125 ix0 = shX + x[i_coord_offset+DIM*0+XX];
126 iy0 = shY + x[i_coord_offset+DIM*0+YY];
127 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
133 /* Load parameters for i particles */
134 iq0 = facel*charge[inr+0];
135 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
137 /* Reset potential sums */
141 /* Start inner kernel loop */
142 for(jidx=j_index_start; jidx<j_index_end; jidx++)
144 /* Get j neighbor index, and coordinate index */
146 j_coord_offset = DIM*jnr;
148 /* load j atom coordinates */
149 jx0 = x[j_coord_offset+DIM*0+XX];
150 jy0 = x[j_coord_offset+DIM*0+YY];
151 jz0 = x[j_coord_offset+DIM*0+ZZ];
153 /* Calculate displacement vector */
158 /* Calculate squared distance and things based on it */
159 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
161 rinv00 = gmx_invsqrt(rsq00);
163 rinvsq00 = rinv00*rinv00;
165 /* Load parameters for j particles */
167 vdwjidx0 = 2*vdwtype[jnr+0];
169 /**************************
170 * CALCULATE INTERACTIONS *
171 **************************/
174 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
175 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
177 /* REACTION-FIELD ELECTROSTATICS */
178 velec = qq00*(rinv00+krf*rsq00-crf);
179 felec = qq00*(rinv00*rinvsq00-krf2);
181 /* LENNARD-JONES DISPERSION/REPULSION */
183 rinvsix = rinvsq00*rinvsq00*rinvsq00;
184 vvdw6 = c6_00*rinvsix;
185 vvdw12 = c12_00*rinvsix*rinvsix;
186 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
187 fvdw = (vvdw12-vvdw6)*rinvsq00;
189 /* Update potential sums from outer loop */
195 /* Calculate temporary vectorial force */
200 /* Update vectorial force */
204 f[j_coord_offset+DIM*0+XX] -= tx;
205 f[j_coord_offset+DIM*0+YY] -= ty;
206 f[j_coord_offset+DIM*0+ZZ] -= tz;
208 /* Inner loop uses 44 flops */
210 /* End of innermost loop */
213 f[i_coord_offset+DIM*0+XX] += fix0;
214 f[i_coord_offset+DIM*0+YY] += fiy0;
215 f[i_coord_offset+DIM*0+ZZ] += fiz0;
219 fshift[i_shift_offset+XX] += tx;
220 fshift[i_shift_offset+YY] += ty;
221 fshift[i_shift_offset+ZZ] += tz;
224 /* Update potential energies */
225 kernel_data->energygrp_elec[ggid] += velecsum;
226 kernel_data->energygrp_vdw[ggid] += vvdwsum;
228 /* Increment number of inner iterations */
229 inneriter += j_index_end - j_index_start;
231 /* Outer loop uses 15 flops */
234 /* Increment number of outer iterations */
237 /* Update outer/inner flops */
239 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*44);
242 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_c
243 * Electrostatics interaction: ReactionField
244 * VdW interaction: LennardJones
245 * Geometry: Particle-Particle
246 * Calculate force/pot: Force
249 nb_kernel_ElecRF_VdwLJ_GeomP1P1_F_c
250 (t_nblist * gmx_restrict nlist,
251 rvec * gmx_restrict xx,
252 rvec * gmx_restrict ff,
253 t_forcerec * gmx_restrict fr,
254 t_mdatoms * gmx_restrict mdatoms,
255 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
256 t_nrnb * gmx_restrict nrnb)
258 int i_shift_offset,i_coord_offset,j_coord_offset;
259 int j_index_start,j_index_end;
260 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
261 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
262 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
263 real *shiftvec,*fshift,*x,*f;
265 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
267 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
268 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
269 real velec,felec,velecsum,facel,crf,krf,krf2;
272 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
281 jindex = nlist->jindex;
283 shiftidx = nlist->shift;
285 shiftvec = fr->shift_vec[0];
286 fshift = fr->fshift[0];
288 charge = mdatoms->chargeA;
292 nvdwtype = fr->ntype;
294 vdwtype = mdatoms->typeA;
299 /* Start outer loop over neighborlists */
300 for(iidx=0; iidx<nri; iidx++)
302 /* Load shift vector for this list */
303 i_shift_offset = DIM*shiftidx[iidx];
304 shX = shiftvec[i_shift_offset+XX];
305 shY = shiftvec[i_shift_offset+YY];
306 shZ = shiftvec[i_shift_offset+ZZ];
308 /* Load limits for loop over neighbors */
309 j_index_start = jindex[iidx];
310 j_index_end = jindex[iidx+1];
312 /* Get outer coordinate index */
314 i_coord_offset = DIM*inr;
316 /* Load i particle coords and add shift vector */
317 ix0 = shX + x[i_coord_offset+DIM*0+XX];
318 iy0 = shY + x[i_coord_offset+DIM*0+YY];
319 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
325 /* Load parameters for i particles */
326 iq0 = facel*charge[inr+0];
327 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
329 /* Start inner kernel loop */
330 for(jidx=j_index_start; jidx<j_index_end; jidx++)
332 /* Get j neighbor index, and coordinate index */
334 j_coord_offset = DIM*jnr;
336 /* load j atom coordinates */
337 jx0 = x[j_coord_offset+DIM*0+XX];
338 jy0 = x[j_coord_offset+DIM*0+YY];
339 jz0 = x[j_coord_offset+DIM*0+ZZ];
341 /* Calculate displacement vector */
346 /* Calculate squared distance and things based on it */
347 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
349 rinv00 = gmx_invsqrt(rsq00);
351 rinvsq00 = rinv00*rinv00;
353 /* Load parameters for j particles */
355 vdwjidx0 = 2*vdwtype[jnr+0];
357 /**************************
358 * CALCULATE INTERACTIONS *
359 **************************/
362 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
363 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
365 /* REACTION-FIELD ELECTROSTATICS */
366 felec = qq00*(rinv00*rinvsq00-krf2);
368 /* LENNARD-JONES DISPERSION/REPULSION */
370 rinvsix = rinvsq00*rinvsq00*rinvsq00;
371 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
375 /* Calculate temporary vectorial force */
380 /* Update vectorial force */
384 f[j_coord_offset+DIM*0+XX] -= tx;
385 f[j_coord_offset+DIM*0+YY] -= ty;
386 f[j_coord_offset+DIM*0+ZZ] -= tz;
388 /* Inner loop uses 34 flops */
390 /* End of innermost loop */
393 f[i_coord_offset+DIM*0+XX] += fix0;
394 f[i_coord_offset+DIM*0+YY] += fiy0;
395 f[i_coord_offset+DIM*0+ZZ] += fiz0;
399 fshift[i_shift_offset+XX] += tx;
400 fshift[i_shift_offset+YY] += ty;
401 fshift[i_shift_offset+ZZ] += tz;
403 /* Increment number of inner iterations */
404 inneriter += j_index_end - j_index_start;
406 /* Outer loop uses 13 flops */
409 /* Increment number of outer iterations */
412 /* Update outer/inner flops */
414 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*34);