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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_ElecNone_VdwBham_GeomP1P1_VF_c
51 * Electrostatics interaction: None
52 * VdW interaction: Buckingham
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecNone_VdwBham_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;
100 /* Start outer loop over neighborlists */
101 for(iidx=0; iidx<nri; iidx++)
103 /* Load shift vector for this list */
104 i_shift_offset = DIM*shiftidx[iidx];
105 shX = shiftvec[i_shift_offset+XX];
106 shY = shiftvec[i_shift_offset+YY];
107 shZ = shiftvec[i_shift_offset+ZZ];
109 /* Load limits for loop over neighbors */
110 j_index_start = jindex[iidx];
111 j_index_end = jindex[iidx+1];
113 /* Get outer coordinate index */
115 i_coord_offset = DIM*inr;
117 /* Load i particle coords and add shift vector */
118 ix0 = shX + x[i_coord_offset+DIM*0+XX];
119 iy0 = shY + x[i_coord_offset+DIM*0+YY];
120 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
126 /* Load parameters for i particles */
127 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
129 /* Reset potential sums */
132 /* Start inner kernel loop */
133 for(jidx=j_index_start; jidx<j_index_end; jidx++)
135 /* Get j neighbor index, and coordinate index */
137 j_coord_offset = DIM*jnr;
139 /* load j atom coordinates */
140 jx0 = x[j_coord_offset+DIM*0+XX];
141 jy0 = x[j_coord_offset+DIM*0+YY];
142 jz0 = x[j_coord_offset+DIM*0+ZZ];
144 /* Calculate displacement vector */
149 /* Calculate squared distance and things based on it */
150 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
152 rinv00 = gmx_invsqrt(rsq00);
154 rinvsq00 = rinv00*rinv00;
156 /* Load parameters for j particles */
157 vdwjidx0 = 3*vdwtype[jnr+0];
159 /**************************
160 * CALCULATE INTERACTIONS *
161 **************************/
165 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
166 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
167 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
169 /* BUCKINGHAM DISPERSION/REPULSION */
170 rinvsix = rinvsq00*rinvsq00*rinvsq00;
171 vvdw6 = c6_00*rinvsix;
173 vvdwexp = cexp1_00*exp(-br);
174 vvdw = vvdwexp - vvdw6*(1.0/6.0);
175 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
177 /* Update potential sums from outer loop */
182 /* Calculate temporary vectorial force */
187 /* Update vectorial force */
191 f[j_coord_offset+DIM*0+XX] -= tx;
192 f[j_coord_offset+DIM*0+YY] -= ty;
193 f[j_coord_offset+DIM*0+ZZ] -= tz;
195 /* Inner loop uses 61 flops */
197 /* End of innermost loop */
200 f[i_coord_offset+DIM*0+XX] += fix0;
201 f[i_coord_offset+DIM*0+YY] += fiy0;
202 f[i_coord_offset+DIM*0+ZZ] += fiz0;
206 fshift[i_shift_offset+XX] += tx;
207 fshift[i_shift_offset+YY] += ty;
208 fshift[i_shift_offset+ZZ] += tz;
211 /* Update potential energies */
212 kernel_data->energygrp_vdw[ggid] += vvdwsum;
214 /* Increment number of inner iterations */
215 inneriter += j_index_end - j_index_start;
217 /* Outer loop uses 13 flops */
220 /* Increment number of outer iterations */
223 /* Update outer/inner flops */
225 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*61);
228 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
229 * Electrostatics interaction: None
230 * VdW interaction: Buckingham
231 * Geometry: Particle-Particle
232 * Calculate force/pot: Force
235 nb_kernel_ElecNone_VdwBham_GeomP1P1_F_c
236 (t_nblist * gmx_restrict nlist,
237 rvec * gmx_restrict xx,
238 rvec * gmx_restrict ff,
239 t_forcerec * gmx_restrict fr,
240 t_mdatoms * gmx_restrict mdatoms,
241 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
242 t_nrnb * gmx_restrict nrnb)
244 int i_shift_offset,i_coord_offset,j_coord_offset;
245 int j_index_start,j_index_end;
246 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
247 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
248 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
249 real *shiftvec,*fshift,*x,*f;
251 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
253 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
254 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
256 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
265 jindex = nlist->jindex;
267 shiftidx = nlist->shift;
269 shiftvec = fr->shift_vec[0];
270 fshift = fr->fshift[0];
271 nvdwtype = fr->ntype;
273 vdwtype = mdatoms->typeA;
278 /* Start outer loop over neighborlists */
279 for(iidx=0; iidx<nri; iidx++)
281 /* Load shift vector for this list */
282 i_shift_offset = DIM*shiftidx[iidx];
283 shX = shiftvec[i_shift_offset+XX];
284 shY = shiftvec[i_shift_offset+YY];
285 shZ = shiftvec[i_shift_offset+ZZ];
287 /* Load limits for loop over neighbors */
288 j_index_start = jindex[iidx];
289 j_index_end = jindex[iidx+1];
291 /* Get outer coordinate index */
293 i_coord_offset = DIM*inr;
295 /* Load i particle coords and add shift vector */
296 ix0 = shX + x[i_coord_offset+DIM*0+XX];
297 iy0 = shY + x[i_coord_offset+DIM*0+YY];
298 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
304 /* Load parameters for i particles */
305 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
307 /* Start inner kernel loop */
308 for(jidx=j_index_start; jidx<j_index_end; jidx++)
310 /* Get j neighbor index, and coordinate index */
312 j_coord_offset = DIM*jnr;
314 /* load j atom coordinates */
315 jx0 = x[j_coord_offset+DIM*0+XX];
316 jy0 = x[j_coord_offset+DIM*0+YY];
317 jz0 = x[j_coord_offset+DIM*0+ZZ];
319 /* Calculate displacement vector */
324 /* Calculate squared distance and things based on it */
325 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
327 rinv00 = gmx_invsqrt(rsq00);
329 rinvsq00 = rinv00*rinv00;
331 /* Load parameters for j particles */
332 vdwjidx0 = 3*vdwtype[jnr+0];
334 /**************************
335 * CALCULATE INTERACTIONS *
336 **************************/
340 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
341 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
342 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
344 /* BUCKINGHAM DISPERSION/REPULSION */
345 rinvsix = rinvsq00*rinvsq00*rinvsq00;
346 vvdw6 = c6_00*rinvsix;
348 vvdwexp = cexp1_00*exp(-br);
349 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
353 /* Calculate temporary vectorial force */
358 /* Update vectorial force */
362 f[j_coord_offset+DIM*0+XX] -= tx;
363 f[j_coord_offset+DIM*0+YY] -= ty;
364 f[j_coord_offset+DIM*0+ZZ] -= tz;
366 /* Inner loop uses 58 flops */
368 /* End of innermost loop */
371 f[i_coord_offset+DIM*0+XX] += fix0;
372 f[i_coord_offset+DIM*0+YY] += fiy0;
373 f[i_coord_offset+DIM*0+ZZ] += fiz0;
377 fshift[i_shift_offset+XX] += tx;
378 fshift[i_shift_offset+YY] += ty;
379 fshift[i_shift_offset+ZZ] += tz;
381 /* Increment number of inner iterations */
382 inneriter += j_index_end - j_index_start;
384 /* Outer loop uses 12 flops */
387 /* Increment number of outer iterations */
390 /* Update outer/inner flops */
392 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);