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36 * Note: this file was generated by the GROMACS c kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
48 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwBham_GeomP1P1_VF_c
49 * Electrostatics interaction: None
50 * VdW interaction: Buckingham
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecNone_VdwBham_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;
98 /* Start outer loop over neighborlists */
99 for(iidx=0; iidx<nri; iidx++)
101 /* Load shift vector for this list */
102 i_shift_offset = DIM*shiftidx[iidx];
103 shX = shiftvec[i_shift_offset+XX];
104 shY = shiftvec[i_shift_offset+YY];
105 shZ = shiftvec[i_shift_offset+ZZ];
107 /* Load limits for loop over neighbors */
108 j_index_start = jindex[iidx];
109 j_index_end = jindex[iidx+1];
111 /* Get outer coordinate index */
113 i_coord_offset = DIM*inr;
115 /* Load i particle coords and add shift vector */
116 ix0 = shX + x[i_coord_offset+DIM*0+XX];
117 iy0 = shY + x[i_coord_offset+DIM*0+YY];
118 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
124 /* Load parameters for i particles */
125 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
127 /* Reset potential sums */
130 /* Start inner kernel loop */
131 for(jidx=j_index_start; jidx<j_index_end; jidx++)
133 /* Get j neighbor index, and coordinate index */
135 j_coord_offset = DIM*jnr;
137 /* load j atom coordinates */
138 jx0 = x[j_coord_offset+DIM*0+XX];
139 jy0 = x[j_coord_offset+DIM*0+YY];
140 jz0 = x[j_coord_offset+DIM*0+ZZ];
142 /* Calculate displacement vector */
147 /* Calculate squared distance and things based on it */
148 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
150 rinv00 = gmx_invsqrt(rsq00);
152 rinvsq00 = rinv00*rinv00;
154 /* Load parameters for j particles */
155 vdwjidx0 = 3*vdwtype[jnr+0];
157 /**************************
158 * CALCULATE INTERACTIONS *
159 **************************/
163 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
164 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
165 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
167 /* BUCKINGHAM DISPERSION/REPULSION */
168 rinvsix = rinvsq00*rinvsq00*rinvsq00;
169 vvdw6 = c6_00*rinvsix;
171 vvdwexp = cexp1_00*exp(-br);
172 vvdw = vvdwexp - vvdw6*(1.0/6.0);
173 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
175 /* Update potential sums from outer loop */
180 /* Calculate temporary vectorial force */
185 /* Update vectorial force */
189 f[j_coord_offset+DIM*0+XX] -= tx;
190 f[j_coord_offset+DIM*0+YY] -= ty;
191 f[j_coord_offset+DIM*0+ZZ] -= tz;
193 /* Inner loop uses 61 flops */
195 /* End of innermost loop */
198 f[i_coord_offset+DIM*0+XX] += fix0;
199 f[i_coord_offset+DIM*0+YY] += fiy0;
200 f[i_coord_offset+DIM*0+ZZ] += fiz0;
204 fshift[i_shift_offset+XX] += tx;
205 fshift[i_shift_offset+YY] += ty;
206 fshift[i_shift_offset+ZZ] += tz;
209 /* Update potential energies */
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 13 flops */
218 /* Increment number of outer iterations */
221 /* Update outer/inner flops */
223 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*61);
226 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
227 * Electrostatics interaction: None
228 * VdW interaction: Buckingham
229 * Geometry: Particle-Particle
230 * Calculate force/pot: Force
233 nb_kernel_ElecNone_VdwBham_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_unused * 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;
254 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
263 jindex = nlist->jindex;
265 shiftidx = nlist->shift;
267 shiftvec = fr->shift_vec[0];
268 fshift = fr->fshift[0];
269 nvdwtype = fr->ntype;
271 vdwtype = mdatoms->typeA;
276 /* Start outer loop over neighborlists */
277 for(iidx=0; iidx<nri; iidx++)
279 /* Load shift vector for this list */
280 i_shift_offset = DIM*shiftidx[iidx];
281 shX = shiftvec[i_shift_offset+XX];
282 shY = shiftvec[i_shift_offset+YY];
283 shZ = shiftvec[i_shift_offset+ZZ];
285 /* Load limits for loop over neighbors */
286 j_index_start = jindex[iidx];
287 j_index_end = jindex[iidx+1];
289 /* Get outer coordinate index */
291 i_coord_offset = DIM*inr;
293 /* Load i particle coords and add shift vector */
294 ix0 = shX + x[i_coord_offset+DIM*0+XX];
295 iy0 = shY + x[i_coord_offset+DIM*0+YY];
296 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
302 /* Load parameters for i particles */
303 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
305 /* Start inner kernel loop */
306 for(jidx=j_index_start; jidx<j_index_end; jidx++)
308 /* Get j neighbor index, and coordinate index */
310 j_coord_offset = DIM*jnr;
312 /* load j atom coordinates */
313 jx0 = x[j_coord_offset+DIM*0+XX];
314 jy0 = x[j_coord_offset+DIM*0+YY];
315 jz0 = x[j_coord_offset+DIM*0+ZZ];
317 /* Calculate displacement vector */
322 /* Calculate squared distance and things based on it */
323 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
325 rinv00 = gmx_invsqrt(rsq00);
327 rinvsq00 = rinv00*rinv00;
329 /* Load parameters for j particles */
330 vdwjidx0 = 3*vdwtype[jnr+0];
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
338 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
339 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
340 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
342 /* BUCKINGHAM DISPERSION/REPULSION */
343 rinvsix = rinvsq00*rinvsq00*rinvsq00;
344 vvdw6 = c6_00*rinvsix;
346 vvdwexp = cexp1_00*exp(-br);
347 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
351 /* Calculate temporary vectorial force */
356 /* Update vectorial force */
360 f[j_coord_offset+DIM*0+XX] -= tx;
361 f[j_coord_offset+DIM*0+YY] -= ty;
362 f[j_coord_offset+DIM*0+ZZ] -= tz;
364 /* Inner loop uses 58 flops */
366 /* End of innermost loop */
369 f[i_coord_offset+DIM*0+XX] += fix0;
370 f[i_coord_offset+DIM*0+YY] += fiy0;
371 f[i_coord_offset+DIM*0+ZZ] += fiz0;
375 fshift[i_shift_offset+XX] += tx;
376 fshift[i_shift_offset+YY] += ty;
377 fshift[i_shift_offset+ZZ] += tz;
379 /* Increment number of inner iterations */
380 inneriter += j_index_end - j_index_start;
382 /* Outer loop uses 12 flops */
385 /* Increment number of outer iterations */
388 /* Update outer/inner flops */
390 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);