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36 * Note: this file was generated by the GROMACS c kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
48 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_VF_c
49 * Electrostatics interaction: None
50 * VdW interaction: LennardJones
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecNone_VdwLJSh_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;
76 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
85 jindex = nlist->jindex;
87 shiftidx = nlist->shift;
89 shiftvec = fr->shift_vec[0];
90 fshift = fr->fshift[0];
93 vdwtype = mdatoms->typeA;
96 rcutoff2 = rcutoff*rcutoff;
98 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
104 /* Start outer loop over neighborlists */
105 for(iidx=0; iidx<nri; iidx++)
107 /* Load shift vector for this list */
108 i_shift_offset = DIM*shiftidx[iidx];
109 shX = shiftvec[i_shift_offset+XX];
110 shY = shiftvec[i_shift_offset+YY];
111 shZ = shiftvec[i_shift_offset+ZZ];
113 /* Load limits for loop over neighbors */
114 j_index_start = jindex[iidx];
115 j_index_end = jindex[iidx+1];
117 /* Get outer coordinate index */
119 i_coord_offset = DIM*inr;
121 /* Load i particle coords and add shift vector */
122 ix0 = shX + x[i_coord_offset+DIM*0+XX];
123 iy0 = shY + x[i_coord_offset+DIM*0+YY];
124 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
130 /* Load parameters for i particles */
131 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
133 /* Reset potential sums */
136 /* Start inner kernel loop */
137 for(jidx=j_index_start; jidx<j_index_end; jidx++)
139 /* Get j neighbor index, and coordinate index */
141 j_coord_offset = DIM*jnr;
143 /* load j atom coordinates */
144 jx0 = x[j_coord_offset+DIM*0+XX];
145 jy0 = x[j_coord_offset+DIM*0+YY];
146 jz0 = x[j_coord_offset+DIM*0+ZZ];
148 /* Calculate displacement vector */
153 /* Calculate squared distance and things based on it */
154 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
156 rinvsq00 = 1.0/rsq00;
158 /* Load parameters for j particles */
159 vdwjidx0 = 2*vdwtype[jnr+0];
161 /**************************
162 * CALCULATE INTERACTIONS *
163 **************************/
168 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
169 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
171 /* LENNARD-JONES DISPERSION/REPULSION */
173 rinvsix = rinvsq00*rinvsq00*rinvsq00;
174 vvdw6 = c6_00*rinvsix;
175 vvdw12 = c12_00*rinvsix*rinvsix;
176 vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
177 fvdw = (vvdw12-vvdw6)*rinvsq00;
179 /* Update potential sums from outer loop */
184 /* Calculate temporary vectorial force */
189 /* Update vectorial force */
193 f[j_coord_offset+DIM*0+XX] -= tx;
194 f[j_coord_offset+DIM*0+YY] -= ty;
195 f[j_coord_offset+DIM*0+ZZ] -= tz;
199 /* Inner loop uses 37 flops */
201 /* End of innermost loop */
204 f[i_coord_offset+DIM*0+XX] += fix0;
205 f[i_coord_offset+DIM*0+YY] += fiy0;
206 f[i_coord_offset+DIM*0+ZZ] += fiz0;
210 fshift[i_shift_offset+XX] += tx;
211 fshift[i_shift_offset+YY] += ty;
212 fshift[i_shift_offset+ZZ] += tz;
215 /* Update potential energies */
216 kernel_data->energygrp_vdw[ggid] += vvdwsum;
218 /* Increment number of inner iterations */
219 inneriter += j_index_end - j_index_start;
221 /* Outer loop uses 13 flops */
224 /* Increment number of outer iterations */
227 /* Update outer/inner flops */
229 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*37);
232 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
233 * Electrostatics interaction: None
234 * VdW interaction: LennardJones
235 * Geometry: Particle-Particle
236 * Calculate force/pot: Force
239 nb_kernel_ElecNone_VdwLJSh_GeomP1P1_F_c
240 (t_nblist * gmx_restrict nlist,
241 rvec * gmx_restrict xx,
242 rvec * gmx_restrict ff,
243 t_forcerec * gmx_restrict fr,
244 t_mdatoms * gmx_restrict mdatoms,
245 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
246 t_nrnb * gmx_restrict nrnb)
248 int i_shift_offset,i_coord_offset,j_coord_offset;
249 int j_index_start,j_index_end;
250 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
251 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
252 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
253 real *shiftvec,*fshift,*x,*f;
255 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
257 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
258 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
260 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
269 jindex = nlist->jindex;
271 shiftidx = nlist->shift;
273 shiftvec = fr->shift_vec[0];
274 fshift = fr->fshift[0];
275 nvdwtype = fr->ntype;
277 vdwtype = mdatoms->typeA;
280 rcutoff2 = rcutoff*rcutoff;
282 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
288 /* Start outer loop over neighborlists */
289 for(iidx=0; iidx<nri; iidx++)
291 /* Load shift vector for this list */
292 i_shift_offset = DIM*shiftidx[iidx];
293 shX = shiftvec[i_shift_offset+XX];
294 shY = shiftvec[i_shift_offset+YY];
295 shZ = shiftvec[i_shift_offset+ZZ];
297 /* Load limits for loop over neighbors */
298 j_index_start = jindex[iidx];
299 j_index_end = jindex[iidx+1];
301 /* Get outer coordinate index */
303 i_coord_offset = DIM*inr;
305 /* Load i particle coords and add shift vector */
306 ix0 = shX + x[i_coord_offset+DIM*0+XX];
307 iy0 = shY + x[i_coord_offset+DIM*0+YY];
308 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
314 /* Load parameters for i particles */
315 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
317 /* Start inner kernel loop */
318 for(jidx=j_index_start; jidx<j_index_end; jidx++)
320 /* Get j neighbor index, and coordinate index */
322 j_coord_offset = DIM*jnr;
324 /* load j atom coordinates */
325 jx0 = x[j_coord_offset+DIM*0+XX];
326 jy0 = x[j_coord_offset+DIM*0+YY];
327 jz0 = x[j_coord_offset+DIM*0+ZZ];
329 /* Calculate displacement vector */
334 /* Calculate squared distance and things based on it */
335 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
337 rinvsq00 = 1.0/rsq00;
339 /* Load parameters for j particles */
340 vdwjidx0 = 2*vdwtype[jnr+0];
342 /**************************
343 * CALCULATE INTERACTIONS *
344 **************************/
349 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
350 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
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;
374 /* Inner loop uses 27 flops */
376 /* End of innermost loop */
379 f[i_coord_offset+DIM*0+XX] += fix0;
380 f[i_coord_offset+DIM*0+YY] += fiy0;
381 f[i_coord_offset+DIM*0+ZZ] += fiz0;
385 fshift[i_shift_offset+XX] += tx;
386 fshift[i_shift_offset+YY] += ty;
387 fshift[i_shift_offset+ZZ] += tz;
389 /* Increment number of inner iterations */
390 inneriter += j_index_end - j_index_start;
392 /* Outer loop uses 12 flops */
395 /* Increment number of outer iterations */
398 /* Update outer/inner flops */
400 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27);