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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_ElecCoul_VdwBham_GeomP1P1_VF_c
49 * Electrostatics interaction: Coulomb
50 * VdW interaction: Buckingham
51 * Geometry: Particle-Particle
52 * Calculate force/pot: PotentialAndForce
55 nb_kernel_ElecCoul_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
;
75 real velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
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];
94 charge
= mdatoms
->chargeA
;
97 vdwtype
= mdatoms
->typeA
;
102 /* Start outer loop over neighborlists */
103 for(iidx
=0; iidx
<nri
; iidx
++)
105 /* Load shift vector for this list */
106 i_shift_offset
= DIM
*shiftidx
[iidx
];
107 shX
= shiftvec
[i_shift_offset
+XX
];
108 shY
= shiftvec
[i_shift_offset
+YY
];
109 shZ
= shiftvec
[i_shift_offset
+ZZ
];
111 /* Load limits for loop over neighbors */
112 j_index_start
= jindex
[iidx
];
113 j_index_end
= jindex
[iidx
+1];
115 /* Get outer coordinate index */
117 i_coord_offset
= DIM
*inr
;
119 /* Load i particle coords and add shift vector */
120 ix0
= shX
+ x
[i_coord_offset
+DIM
*0+XX
];
121 iy0
= shY
+ x
[i_coord_offset
+DIM
*0+YY
];
122 iz0
= shZ
+ x
[i_coord_offset
+DIM
*0+ZZ
];
128 /* Load parameters for i particles */
129 iq0
= facel
*charge
[inr
+0];
130 vdwioffset0
= 3*nvdwtype
*vdwtype
[inr
+0];
132 /* 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 */
162 vdwjidx0
= 3*vdwtype
[jnr
+0];
164 /**************************
165 * CALCULATE INTERACTIONS *
166 **************************/
171 c6_00
= vdwparam
[vdwioffset0
+vdwjidx0
];
172 cexp1_00
= vdwparam
[vdwioffset0
+vdwjidx0
+1];
173 cexp2_00
= vdwparam
[vdwioffset0
+vdwjidx0
+2];
175 /* COULOMB ELECTROSTATICS */
177 felec
= velec
*rinvsq00
;
179 /* BUCKINGHAM DISPERSION/REPULSION */
180 rinvsix
= rinvsq00
*rinvsq00
*rinvsq00
;
181 vvdw6
= c6_00
*rinvsix
;
183 vvdwexp
= cexp1_00
*exp(-br
);
184 vvdw
= vvdwexp
- vvdw6
*(1.0/6.0);
185 fvdw
= (br
*vvdwexp
-vvdw6
)*rinvsq00
;
187 /* Update potential sums from outer loop */
193 /* Calculate temporary vectorial force */
198 /* Update vectorial force */
202 f
[j_coord_offset
+DIM
*0+XX
] -= tx
;
203 f
[j_coord_offset
+DIM
*0+YY
] -= ty
;
204 f
[j_coord_offset
+DIM
*0+ZZ
] -= tz
;
206 /* Inner loop uses 67 flops */
208 /* End of innermost loop */
211 f
[i_coord_offset
+DIM
*0+XX
] += fix0
;
212 f
[i_coord_offset
+DIM
*0+YY
] += fiy0
;
213 f
[i_coord_offset
+DIM
*0+ZZ
] += fiz0
;
217 fshift
[i_shift_offset
+XX
] += tx
;
218 fshift
[i_shift_offset
+YY
] += ty
;
219 fshift
[i_shift_offset
+ZZ
] += tz
;
222 /* Update potential energies */
223 kernel_data
->energygrp_elec
[ggid
] += velecsum
;
224 kernel_data
->energygrp_vdw
[ggid
] += vvdwsum
;
226 /* Increment number of inner iterations */
227 inneriter
+= j_index_end
- j_index_start
;
229 /* Outer loop uses 15 flops */
232 /* Increment number of outer iterations */
235 /* Update outer/inner flops */
237 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_VF
,outeriter
*15 + inneriter
*67);
240 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
241 * Electrostatics interaction: Coulomb
242 * VdW interaction: Buckingham
243 * Geometry: Particle-Particle
244 * Calculate force/pot: Force
247 nb_kernel_ElecCoul_VdwBham_GeomP1P1_F_c
248 (t_nblist
* gmx_restrict nlist
,
249 rvec
* gmx_restrict xx
,
250 rvec
* gmx_restrict ff
,
251 t_forcerec
* gmx_restrict fr
,
252 t_mdatoms
* gmx_restrict mdatoms
,
253 nb_kernel_data_t gmx_unused
* gmx_restrict kernel_data
,
254 t_nrnb
* gmx_restrict nrnb
)
256 int i_shift_offset
,i_coord_offset
,j_coord_offset
;
257 int j_index_start
,j_index_end
;
258 int nri
,inr
,ggid
,iidx
,jidx
,jnr
,outeriter
,inneriter
;
259 real shX
,shY
,shZ
,tx
,ty
,tz
,fscal
,rcutoff
,rcutoff2
;
260 int *iinr
,*jindex
,*jjnr
,*shiftidx
,*gid
;
261 real
*shiftvec
,*fshift
,*x
,*f
;
263 real ix0
,iy0
,iz0
,fix0
,fiy0
,fiz0
,iq0
,isai0
;
265 real jx0
,jy0
,jz0
,fjx0
,fjy0
,fjz0
,jq0
,isaj0
;
266 real dx00
,dy00
,dz00
,rsq00
,rinv00
,rinvsq00
,r00
,qq00
,c6_00
,c12_00
,cexp1_00
,cexp2_00
;
267 real velec
,felec
,velecsum
,facel
,crf
,krf
,krf2
;
270 real rinvsix
,rvdw
,vvdw
,vvdw6
,vvdw12
,fvdw
,fvdw6
,fvdw12
,vvdwsum
,br
,vvdwexp
,sh_vdw_invrcut6
;
279 jindex
= nlist
->jindex
;
281 shiftidx
= nlist
->shift
;
283 shiftvec
= fr
->shift_vec
[0];
284 fshift
= fr
->fshift
[0];
286 charge
= mdatoms
->chargeA
;
287 nvdwtype
= fr
->ntype
;
289 vdwtype
= mdatoms
->typeA
;
294 /* Start outer loop over neighborlists */
295 for(iidx
=0; iidx
<nri
; iidx
++)
297 /* Load shift vector for this list */
298 i_shift_offset
= DIM
*shiftidx
[iidx
];
299 shX
= shiftvec
[i_shift_offset
+XX
];
300 shY
= shiftvec
[i_shift_offset
+YY
];
301 shZ
= shiftvec
[i_shift_offset
+ZZ
];
303 /* Load limits for loop over neighbors */
304 j_index_start
= jindex
[iidx
];
305 j_index_end
= jindex
[iidx
+1];
307 /* Get outer coordinate index */
309 i_coord_offset
= DIM
*inr
;
311 /* Load i particle coords and add shift vector */
312 ix0
= shX
+ x
[i_coord_offset
+DIM
*0+XX
];
313 iy0
= shY
+ x
[i_coord_offset
+DIM
*0+YY
];
314 iz0
= shZ
+ x
[i_coord_offset
+DIM
*0+ZZ
];
320 /* Load parameters for i particles */
321 iq0
= facel
*charge
[inr
+0];
322 vdwioffset0
= 3*nvdwtype
*vdwtype
[inr
+0];
324 /* Start inner kernel loop */
325 for(jidx
=j_index_start
; jidx
<j_index_end
; jidx
++)
327 /* Get j neighbor index, and coordinate index */
329 j_coord_offset
= DIM
*jnr
;
331 /* load j atom coordinates */
332 jx0
= x
[j_coord_offset
+DIM
*0+XX
];
333 jy0
= x
[j_coord_offset
+DIM
*0+YY
];
334 jz0
= x
[j_coord_offset
+DIM
*0+ZZ
];
336 /* Calculate displacement vector */
341 /* Calculate squared distance and things based on it */
342 rsq00
= dx00
*dx00
+dy00
*dy00
+dz00
*dz00
;
344 rinv00
= gmx_invsqrt(rsq00
);
346 rinvsq00
= rinv00
*rinv00
;
348 /* Load parameters for j particles */
350 vdwjidx0
= 3*vdwtype
[jnr
+0];
352 /**************************
353 * CALCULATE INTERACTIONS *
354 **************************/
359 c6_00
= vdwparam
[vdwioffset0
+vdwjidx0
];
360 cexp1_00
= vdwparam
[vdwioffset0
+vdwjidx0
+1];
361 cexp2_00
= vdwparam
[vdwioffset0
+vdwjidx0
+2];
363 /* COULOMB ELECTROSTATICS */
365 felec
= velec
*rinvsq00
;
367 /* BUCKINGHAM DISPERSION/REPULSION */
368 rinvsix
= rinvsq00
*rinvsq00
*rinvsq00
;
369 vvdw6
= c6_00
*rinvsix
;
371 vvdwexp
= cexp1_00
*exp(-br
);
372 fvdw
= (br
*vvdwexp
-vvdw6
)*rinvsq00
;
376 /* Calculate temporary vectorial force */
381 /* Update vectorial force */
385 f
[j_coord_offset
+DIM
*0+XX
] -= tx
;
386 f
[j_coord_offset
+DIM
*0+YY
] -= ty
;
387 f
[j_coord_offset
+DIM
*0+ZZ
] -= tz
;
389 /* Inner loop uses 63 flops */
391 /* End of innermost loop */
394 f
[i_coord_offset
+DIM
*0+XX
] += fix0
;
395 f
[i_coord_offset
+DIM
*0+YY
] += fiy0
;
396 f
[i_coord_offset
+DIM
*0+ZZ
] += fiz0
;
400 fshift
[i_shift_offset
+XX
] += tx
;
401 fshift
[i_shift_offset
+YY
] += ty
;
402 fshift
[i_shift_offset
+ZZ
] += tz
;
404 /* Increment number of inner iterations */
405 inneriter
+= j_index_end
- j_index_start
;
407 /* Outer loop uses 13 flops */
410 /* Increment number of outer iterations */
413 /* Update outer/inner flops */
415 inc_nrnb(nrnb
,eNR_NBKERNEL_ELEC_VDW_F
,outeriter
*13 + inneriter
*63);