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36 * Note: this file was generated by the GROMACS c kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_c
51 * Electrostatics interaction: None
52 * VdW interaction: LennardJones
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecNone_VdwLJSh_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;
78 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
87 jindex = nlist->jindex;
89 shiftidx = nlist->shift;
91 shiftvec = fr->shift_vec[0];
92 fshift = fr->fshift[0];
95 vdwtype = mdatoms->typeA;
98 rcutoff2 = rcutoff*rcutoff;
100 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
106 /* Start outer loop over neighborlists */
107 for(iidx=0; iidx<nri; iidx++)
109 /* Load shift vector for this list */
110 i_shift_offset = DIM*shiftidx[iidx];
111 shX = shiftvec[i_shift_offset+XX];
112 shY = shiftvec[i_shift_offset+YY];
113 shZ = shiftvec[i_shift_offset+ZZ];
115 /* Load limits for loop over neighbors */
116 j_index_start = jindex[iidx];
117 j_index_end = jindex[iidx+1];
119 /* Get outer coordinate index */
121 i_coord_offset = DIM*inr;
123 /* Load i particle coords and add shift vector */
124 ix0 = shX + x[i_coord_offset+DIM*0+XX];
125 iy0 = shY + x[i_coord_offset+DIM*0+YY];
126 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
132 /* Load parameters for i particles */
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* Reset potential sums */
138 /* Start inner kernel loop */
139 for(jidx=j_index_start; jidx<j_index_end; jidx++)
141 /* Get j neighbor index, and coordinate index */
143 j_coord_offset = DIM*jnr;
145 /* load j atom coordinates */
146 jx0 = x[j_coord_offset+DIM*0+XX];
147 jy0 = x[j_coord_offset+DIM*0+YY];
148 jz0 = x[j_coord_offset+DIM*0+ZZ];
150 /* Calculate displacement vector */
155 /* Calculate squared distance and things based on it */
156 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
158 rinvsq00 = 1.0/rsq00;
160 /* Load parameters for j particles */
161 vdwjidx0 = 2*vdwtype[jnr+0];
163 /**************************
164 * CALCULATE INTERACTIONS *
165 **************************/
170 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
171 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
173 /* LENNARD-JONES DISPERSION/REPULSION */
175 rinvsix = rinvsq00*rinvsq00*rinvsq00;
176 vvdw6 = c6_00*rinvsix;
177 vvdw12 = c12_00*rinvsix*rinvsix;
178 vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
179 fvdw = (vvdw12-vvdw6)*rinvsq00;
181 /* Update potential sums from outer loop */
186 /* Calculate temporary vectorial force */
191 /* Update vectorial force */
195 f[j_coord_offset+DIM*0+XX] -= tx;
196 f[j_coord_offset+DIM*0+YY] -= ty;
197 f[j_coord_offset+DIM*0+ZZ] -= tz;
201 /* Inner loop uses 37 flops */
203 /* End of innermost loop */
206 f[i_coord_offset+DIM*0+XX] += fix0;
207 f[i_coord_offset+DIM*0+YY] += fiy0;
208 f[i_coord_offset+DIM*0+ZZ] += fiz0;
212 fshift[i_shift_offset+XX] += tx;
213 fshift[i_shift_offset+YY] += ty;
214 fshift[i_shift_offset+ZZ] += tz;
217 /* Update potential energies */
218 kernel_data->energygrp_vdw[ggid] += vvdwsum;
220 /* Increment number of inner iterations */
221 inneriter += j_index_end - j_index_start;
223 /* Outer loop uses 13 flops */
226 /* Increment number of outer iterations */
229 /* Update outer/inner flops */
231 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*37);
234 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
235 * Electrostatics interaction: None
236 * VdW interaction: LennardJones
237 * Geometry: Particle-Particle
238 * Calculate force/pot: Force
241 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
242 (t_nblist * gmx_restrict nlist,
243 rvec * gmx_restrict xx,
244 rvec * gmx_restrict ff,
245 t_forcerec * gmx_restrict fr,
246 t_mdatoms * gmx_restrict mdatoms,
247 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
248 t_nrnb * gmx_restrict nrnb)
250 int i_shift_offset,i_coord_offset,j_coord_offset;
251 int j_index_start,j_index_end;
252 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
253 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
254 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
255 real *shiftvec,*fshift,*x,*f;
257 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
259 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
260 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
262 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
271 jindex = nlist->jindex;
273 shiftidx = nlist->shift;
275 shiftvec = fr->shift_vec[0];
276 fshift = fr->fshift[0];
277 nvdwtype = fr->ntype;
279 vdwtype = mdatoms->typeA;
282 rcutoff2 = rcutoff*rcutoff;
284 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
290 /* Start outer loop over neighborlists */
291 for(iidx=0; iidx<nri; iidx++)
293 /* Load shift vector for this list */
294 i_shift_offset = DIM*shiftidx[iidx];
295 shX = shiftvec[i_shift_offset+XX];
296 shY = shiftvec[i_shift_offset+YY];
297 shZ = shiftvec[i_shift_offset+ZZ];
299 /* Load limits for loop over neighbors */
300 j_index_start = jindex[iidx];
301 j_index_end = jindex[iidx+1];
303 /* Get outer coordinate index */
305 i_coord_offset = DIM*inr;
307 /* Load i particle coords and add shift vector */
308 ix0 = shX + x[i_coord_offset+DIM*0+XX];
309 iy0 = shY + x[i_coord_offset+DIM*0+YY];
310 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
316 /* Load parameters for i particles */
317 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
319 /* Start inner kernel loop */
320 for(jidx=j_index_start; jidx<j_index_end; jidx++)
322 /* Get j neighbor index, and coordinate index */
324 j_coord_offset = DIM*jnr;
326 /* load j atom coordinates */
327 jx0 = x[j_coord_offset+DIM*0+XX];
328 jy0 = x[j_coord_offset+DIM*0+YY];
329 jz0 = x[j_coord_offset+DIM*0+ZZ];
331 /* Calculate displacement vector */
336 /* Calculate squared distance and things based on it */
337 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
339 rinvsq00 = 1.0/rsq00;
341 /* Load parameters for j particles */
342 vdwjidx0 = 2*vdwtype[jnr+0];
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
351 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
352 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
354 /* LENNARD-JONES DISPERSION/REPULSION */
356 rinvsix = rinvsq00*rinvsq00*rinvsq00;
357 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
361 /* Calculate temporary vectorial force */
366 /* Update vectorial force */
370 f[j_coord_offset+DIM*0+XX] -= tx;
371 f[j_coord_offset+DIM*0+YY] -= ty;
372 f[j_coord_offset+DIM*0+ZZ] -= tz;
376 /* Inner loop uses 27 flops */
378 /* End of innermost loop */
381 f[i_coord_offset+DIM*0+XX] += fix0;
382 f[i_coord_offset+DIM*0+YY] += fiy0;
383 f[i_coord_offset+DIM*0+ZZ] += fiz0;
387 fshift[i_shift_offset+XX] += tx;
388 fshift[i_shift_offset+YY] += ty;
389 fshift[i_shift_offset+ZZ] += tz;
391 /* Increment number of inner iterations */
392 inneriter += j_index_end - j_index_start;
394 /* Outer loop uses 12 flops */
397 /* Increment number of outer iterations */
400 /* Update outer/inner flops */
402 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27);