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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_VdwBhamSh_GeomP1P1_VF_c
49 * Electrostatics interaction: None
50 * VdW interaction: Buckingham
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecNone_VdwBhamSh_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 = 3*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 rinv00 = gmx_invsqrt(rsq00);
158 rinvsq00 = rinv00*rinv00;
160 /* Load parameters for j particles */
161 vdwjidx0 = 3*vdwtype[jnr+0];
163 /**************************
164 * CALCULATE INTERACTIONS *
165 **************************/
172 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
173 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
174 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
176 /* BUCKINGHAM DISPERSION/REPULSION */
177 rinvsix = rinvsq00*rinvsq00*rinvsq00;
178 vvdw6 = c6_00*rinvsix;
180 vvdwexp = cexp1_00*exp(-br);
181 vvdw = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
182 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
184 /* Update potential sums from outer loop */
189 /* Calculate temporary vectorial force */
194 /* Update vectorial force */
198 f[j_coord_offset+DIM*0+XX] -= tx;
199 f[j_coord_offset+DIM*0+YY] -= ty;
200 f[j_coord_offset+DIM*0+ZZ] -= tz;
204 /* Inner loop uses 92 flops */
206 /* End of innermost loop */
209 f[i_coord_offset+DIM*0+XX] += fix0;
210 f[i_coord_offset+DIM*0+YY] += fiy0;
211 f[i_coord_offset+DIM*0+ZZ] += fiz0;
215 fshift[i_shift_offset+XX] += tx;
216 fshift[i_shift_offset+YY] += ty;
217 fshift[i_shift_offset+ZZ] += tz;
220 /* Update potential energies */
221 kernel_data->energygrp_vdw[ggid] += vvdwsum;
223 /* Increment number of inner iterations */
224 inneriter += j_index_end - j_index_start;
226 /* Outer loop uses 13 flops */
229 /* Increment number of outer iterations */
232 /* Update outer/inner flops */
234 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*92);
237 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
238 * Electrostatics interaction: None
239 * VdW interaction: Buckingham
240 * Geometry: Particle-Particle
241 * Calculate force/pot: Force
244 nb_kernel_ElecNone_VdwBhamSh_GeomP1P1_F_c
245 (t_nblist * gmx_restrict nlist,
246 rvec * gmx_restrict xx,
247 rvec * gmx_restrict ff,
248 t_forcerec * gmx_restrict fr,
249 t_mdatoms * gmx_restrict mdatoms,
250 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
251 t_nrnb * gmx_restrict nrnb)
253 int i_shift_offset,i_coord_offset,j_coord_offset;
254 int j_index_start,j_index_end;
255 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
256 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
257 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
258 real *shiftvec,*fshift,*x,*f;
260 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
262 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
263 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
265 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
274 jindex = nlist->jindex;
276 shiftidx = nlist->shift;
278 shiftvec = fr->shift_vec[0];
279 fshift = fr->fshift[0];
280 nvdwtype = fr->ntype;
282 vdwtype = mdatoms->typeA;
285 rcutoff2 = rcutoff*rcutoff;
287 sh_vdw_invrcut6 = fr->ic->sh_invrc6;
293 /* Start outer loop over neighborlists */
294 for(iidx=0; iidx<nri; iidx++)
296 /* Load shift vector for this list */
297 i_shift_offset = DIM*shiftidx[iidx];
298 shX = shiftvec[i_shift_offset+XX];
299 shY = shiftvec[i_shift_offset+YY];
300 shZ = shiftvec[i_shift_offset+ZZ];
302 /* Load limits for loop over neighbors */
303 j_index_start = jindex[iidx];
304 j_index_end = jindex[iidx+1];
306 /* Get outer coordinate index */
308 i_coord_offset = DIM*inr;
310 /* Load i particle coords and add shift vector */
311 ix0 = shX + x[i_coord_offset+DIM*0+XX];
312 iy0 = shY + x[i_coord_offset+DIM*0+YY];
313 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
319 /* Load parameters for i particles */
320 vdwioffset0 = 3*nvdwtype*vdwtype[inr+0];
322 /* Start inner kernel loop */
323 for(jidx=j_index_start; jidx<j_index_end; jidx++)
325 /* Get j neighbor index, and coordinate index */
327 j_coord_offset = DIM*jnr;
329 /* load j atom coordinates */
330 jx0 = x[j_coord_offset+DIM*0+XX];
331 jy0 = x[j_coord_offset+DIM*0+YY];
332 jz0 = x[j_coord_offset+DIM*0+ZZ];
334 /* Calculate displacement vector */
339 /* Calculate squared distance and things based on it */
340 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
342 rinv00 = gmx_invsqrt(rsq00);
344 rinvsq00 = rinv00*rinv00;
346 /* Load parameters for j particles */
347 vdwjidx0 = 3*vdwtype[jnr+0];
349 /**************************
350 * CALCULATE INTERACTIONS *
351 **************************/
358 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
359 cexp1_00 = vdwparam[vdwioffset0+vdwjidx0+1];
360 cexp2_00 = vdwparam[vdwioffset0+vdwjidx0+2];
362 /* BUCKINGHAM DISPERSION/REPULSION */
363 rinvsix = rinvsq00*rinvsq00*rinvsq00;
364 vvdw6 = c6_00*rinvsix;
366 vvdwexp = cexp1_00*exp(-br);
367 fvdw = (br*vvdwexp-vvdw6)*rinvsq00;
371 /* Calculate temporary vectorial force */
376 /* Update vectorial force */
380 f[j_coord_offset+DIM*0+XX] -= tx;
381 f[j_coord_offset+DIM*0+YY] -= ty;
382 f[j_coord_offset+DIM*0+ZZ] -= tz;
386 /* Inner loop uses 58 flops */
388 /* End of innermost loop */
391 f[i_coord_offset+DIM*0+XX] += fix0;
392 f[i_coord_offset+DIM*0+YY] += fiy0;
393 f[i_coord_offset+DIM*0+ZZ] += fiz0;
397 fshift[i_shift_offset+XX] += tx;
398 fshift[i_shift_offset+YY] += ty;
399 fshift[i_shift_offset+ZZ] += tz;
401 /* Increment number of inner iterations */
402 inneriter += j_index_end - j_index_start;
404 /* Outer loop uses 12 flops */
407 /* Increment number of outer iterations */
410 /* Update outer/inner flops */
412 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*58);