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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_ElecEwSw_VdwNone_GeomP1P1_VF_c
49 * Electrostatics interaction: Ewald
50 * VdW interaction: None
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecEwSw_VdwNone_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;
75 real velec,felec,velecsum,facel,crf,krf,krf2;
78 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
80 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
87 jindex = nlist->jindex;
89 shiftidx = nlist->shift;
91 shiftvec = fr->shift_vec[0];
92 fshift = fr->fshift[0];
94 charge = mdatoms->chargeA;
96 sh_ewald = fr->ic->sh_ewald;
97 ewtab = fr->ic->tabq_coul_FDV0;
98 ewtabscale = fr->ic->tabq_scale;
99 ewtabhalfspace = 0.5/ewtabscale;
101 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
102 rcutoff = fr->rcoulomb;
103 rcutoff2 = rcutoff*rcutoff;
105 rswitch = fr->rcoulomb_switch;
106 /* Setup switch parameters */
108 swV3 = -10.0/(d*d*d);
109 swV4 = 15.0/(d*d*d*d);
110 swV5 = -6.0/(d*d*d*d*d);
111 swF2 = -30.0/(d*d*d);
112 swF3 = 60.0/(d*d*d*d);
113 swF4 = -30.0/(d*d*d*d*d);
118 /* Start outer loop over neighborlists */
119 for(iidx=0; iidx<nri; iidx++)
121 /* Load shift vector for this list */
122 i_shift_offset = DIM*shiftidx[iidx];
123 shX = shiftvec[i_shift_offset+XX];
124 shY = shiftvec[i_shift_offset+YY];
125 shZ = shiftvec[i_shift_offset+ZZ];
127 /* Load limits for loop over neighbors */
128 j_index_start = jindex[iidx];
129 j_index_end = jindex[iidx+1];
131 /* Get outer coordinate index */
133 i_coord_offset = DIM*inr;
135 /* Load i particle coords and add shift vector */
136 ix0 = shX + x[i_coord_offset+DIM*0+XX];
137 iy0 = shY + x[i_coord_offset+DIM*0+YY];
138 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
144 /* Load parameters for i particles */
145 iq0 = facel*charge[inr+0];
147 /* Reset potential sums */
150 /* Start inner kernel loop */
151 for(jidx=j_index_start; jidx<j_index_end; jidx++)
153 /* Get j neighbor index, and coordinate index */
155 j_coord_offset = DIM*jnr;
157 /* load j atom coordinates */
158 jx0 = x[j_coord_offset+DIM*0+XX];
159 jy0 = x[j_coord_offset+DIM*0+YY];
160 jz0 = x[j_coord_offset+DIM*0+ZZ];
162 /* Calculate displacement vector */
167 /* Calculate squared distance and things based on it */
168 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
170 rinv00 = gmx_invsqrt(rsq00);
172 rinvsq00 = rinv00*rinv00;
174 /* Load parameters for j particles */
177 /**************************
178 * CALCULATE INTERACTIONS *
179 **************************/
188 /* EWALD ELECTROSTATICS */
190 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
191 ewrt = r00*ewtabscale;
195 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
196 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
197 felec = qq00*rinv00*(rinvsq00-felec);
200 d = (d>0.0) ? d : 0.0;
202 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
204 dsw = d2*(swF2+d*(swF3+d*swF4));
206 /* Evaluate switch function */
207 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
208 felec = felec*sw - rinv00*velec*dsw;
211 /* Update potential sums from outer loop */
216 /* Calculate temporary vectorial force */
221 /* Update vectorial force */
225 f[j_coord_offset+DIM*0+XX] -= tx;
226 f[j_coord_offset+DIM*0+YY] -= ty;
227 f[j_coord_offset+DIM*0+ZZ] -= tz;
231 /* Inner loop uses 59 flops */
233 /* End of innermost loop */
236 f[i_coord_offset+DIM*0+XX] += fix0;
237 f[i_coord_offset+DIM*0+YY] += fiy0;
238 f[i_coord_offset+DIM*0+ZZ] += fiz0;
242 fshift[i_shift_offset+XX] += tx;
243 fshift[i_shift_offset+YY] += ty;
244 fshift[i_shift_offset+ZZ] += tz;
247 /* Update potential energies */
248 kernel_data->energygrp_elec[ggid] += velecsum;
250 /* Increment number of inner iterations */
251 inneriter += j_index_end - j_index_start;
253 /* Outer loop uses 14 flops */
256 /* Increment number of outer iterations */
259 /* Update outer/inner flops */
261 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*14 + inneriter*59);
264 * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_c
265 * Electrostatics interaction: Ewald
266 * VdW interaction: None
267 * Geometry: Particle-Particle
268 * Calculate force/pot: Force
271 nb_kernel_ElecEwSw_VdwNone_GeomP1P1_F_c
272 (t_nblist * gmx_restrict nlist,
273 rvec * gmx_restrict xx,
274 rvec * gmx_restrict ff,
275 t_forcerec * gmx_restrict fr,
276 t_mdatoms * gmx_restrict mdatoms,
277 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
278 t_nrnb * gmx_restrict nrnb)
280 int i_shift_offset,i_coord_offset,j_coord_offset;
281 int j_index_start,j_index_end;
282 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
283 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
284 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
285 real *shiftvec,*fshift,*x,*f;
287 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
289 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
290 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
291 real velec,felec,velecsum,facel,crf,krf,krf2;
294 real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
296 real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
303 jindex = nlist->jindex;
305 shiftidx = nlist->shift;
307 shiftvec = fr->shift_vec[0];
308 fshift = fr->fshift[0];
310 charge = mdatoms->chargeA;
312 sh_ewald = fr->ic->sh_ewald;
313 ewtab = fr->ic->tabq_coul_FDV0;
314 ewtabscale = fr->ic->tabq_scale;
315 ewtabhalfspace = 0.5/ewtabscale;
317 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
318 rcutoff = fr->rcoulomb;
319 rcutoff2 = rcutoff*rcutoff;
321 rswitch = fr->rcoulomb_switch;
322 /* Setup switch parameters */
324 swV3 = -10.0/(d*d*d);
325 swV4 = 15.0/(d*d*d*d);
326 swV5 = -6.0/(d*d*d*d*d);
327 swF2 = -30.0/(d*d*d);
328 swF3 = 60.0/(d*d*d*d);
329 swF4 = -30.0/(d*d*d*d*d);
334 /* Start outer loop over neighborlists */
335 for(iidx=0; iidx<nri; iidx++)
337 /* Load shift vector for this list */
338 i_shift_offset = DIM*shiftidx[iidx];
339 shX = shiftvec[i_shift_offset+XX];
340 shY = shiftvec[i_shift_offset+YY];
341 shZ = shiftvec[i_shift_offset+ZZ];
343 /* Load limits for loop over neighbors */
344 j_index_start = jindex[iidx];
345 j_index_end = jindex[iidx+1];
347 /* Get outer coordinate index */
349 i_coord_offset = DIM*inr;
351 /* Load i particle coords and add shift vector */
352 ix0 = shX + x[i_coord_offset+DIM*0+XX];
353 iy0 = shY + x[i_coord_offset+DIM*0+YY];
354 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
360 /* Load parameters for i particles */
361 iq0 = facel*charge[inr+0];
363 /* Start inner kernel loop */
364 for(jidx=j_index_start; jidx<j_index_end; jidx++)
366 /* Get j neighbor index, and coordinate index */
368 j_coord_offset = DIM*jnr;
370 /* load j atom coordinates */
371 jx0 = x[j_coord_offset+DIM*0+XX];
372 jy0 = x[j_coord_offset+DIM*0+YY];
373 jz0 = x[j_coord_offset+DIM*0+ZZ];
375 /* Calculate displacement vector */
380 /* Calculate squared distance and things based on it */
381 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
383 rinv00 = gmx_invsqrt(rsq00);
385 rinvsq00 = rinv00*rinv00;
387 /* Load parameters for j particles */
390 /**************************
391 * CALCULATE INTERACTIONS *
392 **************************/
401 /* EWALD ELECTROSTATICS */
403 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
404 ewrt = r00*ewtabscale;
408 felec = ewtab[ewitab]+eweps*ewtab[ewitab+1];
409 velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
410 felec = qq00*rinv00*(rinvsq00-felec);
413 d = (d>0.0) ? d : 0.0;
415 sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
417 dsw = d2*(swF2+d*(swF3+d*swF4));
419 /* Evaluate switch function */
420 /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
421 felec = felec*sw - rinv00*velec*dsw;
425 /* Calculate temporary vectorial force */
430 /* Update vectorial force */
434 f[j_coord_offset+DIM*0+XX] -= tx;
435 f[j_coord_offset+DIM*0+YY] -= ty;
436 f[j_coord_offset+DIM*0+ZZ] -= tz;
440 /* Inner loop uses 57 flops */
442 /* End of innermost loop */
445 f[i_coord_offset+DIM*0+XX] += fix0;
446 f[i_coord_offset+DIM*0+YY] += fiy0;
447 f[i_coord_offset+DIM*0+ZZ] += fiz0;
451 fshift[i_shift_offset+XX] += tx;
452 fshift[i_shift_offset+YY] += ty;
453 fshift[i_shift_offset+ZZ] += tz;
455 /* Increment number of inner iterations */
456 inneriter += j_index_end - j_index_start;
458 /* Outer loop uses 13 flops */
461 /* Increment number of outer iterations */
464 /* Update outer/inner flops */
466 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*13 + inneriter*57);