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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_VdwBhamSh_GeomP1P1_VF_c
51 * Electrostatics interaction: None
52 * VdW interaction: Buckingham
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecNone_VdwBhamSh_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 = 3*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 rinv00 = gmx_invsqrt(rsq00);
160 rinvsq00 = rinv00*rinv00;
162 /* Load parameters for j particles */
163 vdwjidx0 = 3*vdwtype[jnr+0];
165 /**************************
166 * CALCULATE INTERACTIONS *
167 **************************/
174 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
175 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
176 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
178 /* BUCKINGHAM DISPERSION/REPULSION */
179 rinvsix = rinvsq00*rinvsq00*rinvsq00;
180 vvdw6 = c6_00*rinvsix;
182 vvdwexp = cexp1_00*exp(-br);
183 vvdw = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
184 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
186 /* Update potential sums from outer loop */
191 /* Calculate temporary vectorial force */
196 /* Update vectorial force */
200 f[j_coord_offset+DIM*0+XX] -= tx;
201 f[j_coord_offset+DIM*0+YY] -= ty;
202 f[j_coord_offset+DIM*0+ZZ] -= tz;
206 /* Inner loop uses 92 flops */
208 /* End of innermost loop */
211 f[i_coord_offset+DIM*0+XX] += fix0;
212 f[i_coord_offset+DIM*0+YY] += fiy0;
213 f[i_coord_offset+DIM*0+ZZ] += fiz0;
217 fshift[i_shift_offset+XX] += tx;
218 fshift[i_shift_offset+YY] += ty;
219 fshift[i_shift_offset+ZZ] += tz;
222 /* Update potential energies */
223 kernel_data->energygrp_vdw[ggid] += vvdwsum;
225 /* Increment number of inner iterations */
226 inneriter += j_index_end - j_index_start;
228 /* Outer loop uses 13 flops */
231 /* Increment number of outer iterations */
234 /* Update outer/inner flops */
236 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*92);
239 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
240 * Electrostatics interaction: None
241 * VdW interaction: Buckingham
242 * Geometry: Particle-Particle
243 * Calculate force/pot: Force
246 nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
247 (t_nblist * gmx_restrict nlist,
248 rvec * gmx_restrict xx,
249 rvec * gmx_restrict ff,
250 t_forcerec * gmx_restrict fr,
251 t_mdatoms * gmx_restrict mdatoms,
252 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
253 t_nrnb * gmx_restrict nrnb)
255 int i_shift_offset,i_coord_offset,j_coord_offset;
256 int j_index_start,j_index_end;
257 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
258 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
259 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
260 real *shiftvec,*fshift,*x,*f;
262 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
264 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
265 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
267 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
276 jindex = nlist->jindex;
278 shiftidx = nlist->shift;
280 shiftvec = fr->shift_vec[0];
281 fshift = fr->fshift[0];
282 nvdwtype = fr->ntype;
284 vdwtype = mdatoms->typeA;
287 rcutoff2 = rcutoff*rcutoff;
289 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
295 /* Start outer loop over neighborlists */
296 for(iidx=0; iidx<nri; iidx++)
298 /* Load shift vector for this list */
299 i_shift_offset = DIM*shiftidx[iidx];
300 shX = shiftvec[i_shift_offset+XX];
301 shY = shiftvec[i_shift_offset+YY];
302 shZ = shiftvec[i_shift_offset+ZZ];
304 /* Load limits for loop over neighbors */
305 j_index_start = jindex[iidx];
306 j_index_end = jindex[iidx+1];
308 /* Get outer coordinate index */
310 i_coord_offset = DIM*inr;
312 /* Load i particle coords and add shift vector */
313 ix0 = shX + x[i_coord_offset+DIM*0+XX];
314 iy0 = shY + x[i_coord_offset+DIM*0+YY];
315 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
321 /* Load parameters for i particles */
322 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
324 /* Start inner kernel loop */
325 for(jidx=j_index_start; jidx<j_index_end; jidx++)
327 /* Get j neighbor index, and coordinate index */
329 j_coord_offset = DIM*jnr;
331 /* load j atom coordinates */
332 jx0 = x[j_coord_offset+DIM*0+XX];
333 jy0 = x[j_coord_offset+DIM*0+YY];
334 jz0 = x[j_coord_offset+DIM*0+ZZ];
336 /* Calculate displacement vector */
341 /* Calculate squared distance and things based on it */
342 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
344 rinv00 = gmx_invsqrt(rsq00);
346 rinvsq00 = rinv00*rinv00;
348 /* Load parameters for j particles */
349 vdwjidx0 = 3*vdwtype[jnr+0];
351 /**************************
352 * CALCULATE INTERACTIONS *
353 **************************/
360 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
361 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
362 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
364 /* BUCKINGHAM DISPERSION/REPULSION */
365 rinvsix = rinvsq00*rinvsq00*rinvsq00;
366 vvdw6 = c6_00*rinvsix;
368 vvdwexp = cexp1_00*exp(-br);
369 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
373 /* Calculate temporary vectorial force */
378 /* Update vectorial force */
382 f[j_coord_offset+DIM*0+XX] -= tx;
383 f[j_coord_offset+DIM*0+YY] -= ty;
384 f[j_coord_offset+DIM*0+ZZ] -= tz;
388 /* Inner loop uses 58 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 12 flops */
409 /* Increment number of outer iterations */
412 /* Update outer/inner flops */
414 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);