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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_VdwLJ_GeomP1P1_VF_c
49 * Electrostatics interaction: None
50 * VdW interaction: LennardJones
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecNone_VdwLJ_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 = 2*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 rinvsq00 = 1.0/rsq00;
152 /* Load parameters for j particles */
153 vdwjidx0 = 2*vdwtype[jnr+0];
155 /**************************
156 * CALCULATE INTERACTIONS *
157 **************************/
159 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
160 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
162 /* LENNARD-JONES DISPERSION/REPULSION */
164 rinvsix = rinvsq00*rinvsq00*rinvsq00;
165 vvdw6 = c6_00*rinvsix;
166 vvdw12 = c12_00*rinvsix*rinvsix;
167 vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
168 fvdw = (vvdw12-vvdw6)*rinvsq00;
170 /* Update potential sums from outer loop */
175 /* Calculate temporary vectorial force */
180 /* Update vectorial force */
184 f[j_coord_offset+DIM*0+XX] -= tx;
185 f[j_coord_offset+DIM*0+YY] -= ty;
186 f[j_coord_offset+DIM*0+ZZ] -= tz;
188 /* Inner loop uses 32 flops */
190 /* End of innermost loop */
193 f[i_coord_offset+DIM*0+XX] += fix0;
194 f[i_coord_offset+DIM*0+YY] += fiy0;
195 f[i_coord_offset+DIM*0+ZZ] += fiz0;
199 fshift[i_shift_offset+XX] += tx;
200 fshift[i_shift_offset+YY] += ty;
201 fshift[i_shift_offset+ZZ] += tz;
204 /* Update potential energies */
205 kernel_data->energygrp_vdw[ggid] += vvdwsum;
207 /* Increment number of inner iterations */
208 inneriter += j_index_end - j_index_start;
210 /* Outer loop uses 13 flops */
213 /* Increment number of outer iterations */
216 /* Update outer/inner flops */
218 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*32);
221 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
222 * Electrostatics interaction: None
223 * VdW interaction: LennardJones
224 * Geometry: Particle-Particle
225 * Calculate force/pot: Force
228 nb_kernel_ElecNone_VdwLJ_GeomP1P1_F_c
229 (t_nblist * gmx_restrict nlist,
230 rvec * gmx_restrict xx,
231 rvec * gmx_restrict ff,
232 t_forcerec * gmx_restrict fr,
233 t_mdatoms * gmx_restrict mdatoms,
234 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
235 t_nrnb * gmx_restrict nrnb)
237 int i_shift_offset,i_coord_offset,j_coord_offset;
238 int j_index_start,j_index_end;
239 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
240 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
241 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
242 real *shiftvec,*fshift,*x,*f;
244 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
246 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
247 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
249 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
258 jindex = nlist->jindex;
260 shiftidx = nlist->shift;
262 shiftvec = fr->shift_vec[0];
263 fshift = fr->fshift[0];
264 nvdwtype = fr->ntype;
266 vdwtype = mdatoms->typeA;
271 /* Start outer loop over neighborlists */
272 for(iidx=0; iidx<nri; iidx++)
274 /* Load shift vector for this list */
275 i_shift_offset = DIM*shiftidx[iidx];
276 shX = shiftvec[i_shift_offset+XX];
277 shY = shiftvec[i_shift_offset+YY];
278 shZ = shiftvec[i_shift_offset+ZZ];
280 /* Load limits for loop over neighbors */
281 j_index_start = jindex[iidx];
282 j_index_end = jindex[iidx+1];
284 /* Get outer coordinate index */
286 i_coord_offset = DIM*inr;
288 /* Load i particle coords and add shift vector */
289 ix0 = shX + x[i_coord_offset+DIM*0+XX];
290 iy0 = shY + x[i_coord_offset+DIM*0+YY];
291 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
297 /* Load parameters for i particles */
298 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
300 /* Start inner kernel loop */
301 for(jidx=j_index_start; jidx<j_index_end; jidx++)
303 /* Get j neighbor index, and coordinate index */
305 j_coord_offset = DIM*jnr;
307 /* load j atom coordinates */
308 jx0 = x[j_coord_offset+DIM*0+XX];
309 jy0 = x[j_coord_offset+DIM*0+YY];
310 jz0 = x[j_coord_offset+DIM*0+ZZ];
312 /* Calculate displacement vector */
317 /* Calculate squared distance and things based on it */
318 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
320 rinvsq00 = 1.0/rsq00;
322 /* Load parameters for j particles */
323 vdwjidx0 = 2*vdwtype[jnr+0];
325 /**************************
326 * CALCULATE INTERACTIONS *
327 **************************/
329 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
330 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
332 /* LENNARD-JONES DISPERSION/REPULSION */
334 rinvsix = rinvsq00*rinvsq00*rinvsq00;
335 fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
339 /* Calculate temporary vectorial force */
344 /* Update vectorial force */
348 f[j_coord_offset+DIM*0+XX] -= tx;
349 f[j_coord_offset+DIM*0+YY] -= ty;
350 f[j_coord_offset+DIM*0+ZZ] -= tz;
352 /* Inner loop uses 27 flops */
354 /* End of innermost loop */
357 f[i_coord_offset+DIM*0+XX] += fix0;
358 f[i_coord_offset+DIM*0+YY] += fiy0;
359 f[i_coord_offset+DIM*0+ZZ] += fiz0;
363 fshift[i_shift_offset+XX] += tx;
364 fshift[i_shift_offset+YY] += ty;
365 fshift[i_shift_offset+ZZ] += tz;
367 /* Increment number of inner iterations */
368 inneriter += j_index_end - j_index_start;
370 /* Outer loop uses 12 flops */
373 /* Increment number of outer iterations */
376 /* Update outer/inner flops */
378 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*27);