File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJ_GeomW4P1_c.c |
Location: | line 480, column 5 |
Description: | Value stored to 'sh_ewald' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
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8 | * |
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34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS c kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | /* |
50 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Water4-Particle |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_c |
58 | (t_nblist * gmx_restrict__restrict nlist, |
59 | rvec * gmx_restrict__restrict xx, |
60 | rvec * gmx_restrict__restrict ff, |
61 | t_forcerec * gmx_restrict__restrict fr, |
62 | t_mdatoms * gmx_restrict__restrict mdatoms, |
63 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
64 | t_nrnb * gmx_restrict__restrict nrnb) |
65 | { |
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; |
72 | int vdwioffset0; |
73 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
74 | int vdwioffset1; |
75 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
76 | int vdwioffset2; |
77 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
78 | int vdwioffset3; |
79 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
80 | int vdwjidx0; |
81 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
82 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
83 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
84 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
85 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
86 | real velec,felec,velecsum,facel,crf,krf,krf2; |
87 | real *charge; |
88 | int nvdwtype; |
89 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
90 | int *vdwtype; |
91 | real *vdwparam; |
92 | int ewitab; |
93 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
94 | real *ewtab; |
95 | |
96 | x = xx[0]; |
97 | f = ff[0]; |
98 | |
99 | nri = nlist->nri; |
100 | iinr = nlist->iinr; |
101 | jindex = nlist->jindex; |
102 | jjnr = nlist->jjnr; |
103 | shiftidx = nlist->shift; |
104 | gid = nlist->gid; |
105 | shiftvec = fr->shift_vec[0]; |
106 | fshift = fr->fshift[0]; |
107 | facel = fr->epsfac; |
108 | charge = mdatoms->chargeA; |
109 | nvdwtype = fr->ntype; |
110 | vdwparam = fr->nbfp; |
111 | vdwtype = mdatoms->typeA; |
112 | |
113 | sh_ewald = fr->ic->sh_ewald; |
114 | ewtab = fr->ic->tabq_coul_FDV0; |
115 | ewtabscale = fr->ic->tabq_scale; |
116 | ewtabhalfspace = 0.5/ewtabscale; |
117 | |
118 | /* Setup water-specific parameters */ |
119 | inr = nlist->iinr[0]; |
120 | iq1 = facel*charge[inr+1]; |
121 | iq2 = facel*charge[inr+2]; |
122 | iq3 = facel*charge[inr+3]; |
123 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
124 | |
125 | outeriter = 0; |
126 | inneriter = 0; |
127 | |
128 | /* Start outer loop over neighborlists */ |
129 | for(iidx=0; iidx<nri; iidx++) |
130 | { |
131 | /* Load shift vector for this list */ |
132 | i_shift_offset = DIM3*shiftidx[iidx]; |
133 | shX = shiftvec[i_shift_offset+XX0]; |
134 | shY = shiftvec[i_shift_offset+YY1]; |
135 | shZ = shiftvec[i_shift_offset+ZZ2]; |
136 | |
137 | /* Load limits for loop over neighbors */ |
138 | j_index_start = jindex[iidx]; |
139 | j_index_end = jindex[iidx+1]; |
140 | |
141 | /* Get outer coordinate index */ |
142 | inr = iinr[iidx]; |
143 | i_coord_offset = DIM3*inr; |
144 | |
145 | /* Load i particle coords and add shift vector */ |
146 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
147 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
148 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
149 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
150 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
151 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
152 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
153 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
154 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
155 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
156 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
157 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
158 | |
159 | fix0 = 0.0; |
160 | fiy0 = 0.0; |
161 | fiz0 = 0.0; |
162 | fix1 = 0.0; |
163 | fiy1 = 0.0; |
164 | fiz1 = 0.0; |
165 | fix2 = 0.0; |
166 | fiy2 = 0.0; |
167 | fiz2 = 0.0; |
168 | fix3 = 0.0; |
169 | fiy3 = 0.0; |
170 | fiz3 = 0.0; |
171 | |
172 | /* Reset potential sums */ |
173 | velecsum = 0.0; |
174 | vvdwsum = 0.0; |
175 | |
176 | /* Start inner kernel loop */ |
177 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
178 | { |
179 | /* Get j neighbor index, and coordinate index */ |
180 | jnr = jjnr[jidx]; |
181 | j_coord_offset = DIM3*jnr; |
182 | |
183 | /* load j atom coordinates */ |
184 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
185 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
186 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
187 | |
188 | /* Calculate displacement vector */ |
189 | dx00 = ix0 - jx0; |
190 | dy00 = iy0 - jy0; |
191 | dz00 = iz0 - jz0; |
192 | dx10 = ix1 - jx0; |
193 | dy10 = iy1 - jy0; |
194 | dz10 = iz1 - jz0; |
195 | dx20 = ix2 - jx0; |
196 | dy20 = iy2 - jy0; |
197 | dz20 = iz2 - jz0; |
198 | dx30 = ix3 - jx0; |
199 | dy30 = iy3 - jy0; |
200 | dz30 = iz3 - jz0; |
201 | |
202 | /* Calculate squared distance and things based on it */ |
203 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
204 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
205 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
206 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
207 | |
208 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
209 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
210 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
211 | |
212 | rinvsq00 = 1.0/rsq00; |
213 | rinvsq10 = rinv10*rinv10; |
214 | rinvsq20 = rinv20*rinv20; |
215 | rinvsq30 = rinv30*rinv30; |
216 | |
217 | /* Load parameters for j particles */ |
218 | jq0 = charge[jnr+0]; |
219 | vdwjidx0 = 2*vdwtype[jnr+0]; |
220 | |
221 | /************************** |
222 | * CALCULATE INTERACTIONS * |
223 | **************************/ |
224 | |
225 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
226 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
227 | |
228 | /* LENNARD-JONES DISPERSION/REPULSION */ |
229 | |
230 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
231 | vvdw6 = c6_00*rinvsix; |
232 | vvdw12 = c12_00*rinvsix*rinvsix; |
233 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
234 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
235 | |
236 | /* Update potential sums from outer loop */ |
237 | vvdwsum += vvdw; |
238 | |
239 | fscal = fvdw; |
240 | |
241 | /* Calculate temporary vectorial force */ |
242 | tx = fscal*dx00; |
243 | ty = fscal*dy00; |
244 | tz = fscal*dz00; |
245 | |
246 | /* Update vectorial force */ |
247 | fix0 += tx; |
248 | fiy0 += ty; |
249 | fiz0 += tz; |
250 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
251 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
252 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
253 | |
254 | /************************** |
255 | * CALCULATE INTERACTIONS * |
256 | **************************/ |
257 | |
258 | r10 = rsq10*rinv10; |
259 | |
260 | qq10 = iq1*jq0; |
261 | |
262 | /* EWALD ELECTROSTATICS */ |
263 | |
264 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
265 | ewrt = r10*ewtabscale; |
266 | ewitab = ewrt; |
267 | eweps = ewrt-ewitab; |
268 | ewitab = 4*ewitab; |
269 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
270 | velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
271 | felec = qq10*rinv10*(rinvsq10-felec); |
272 | |
273 | /* Update potential sums from outer loop */ |
274 | velecsum += velec; |
275 | |
276 | fscal = felec; |
277 | |
278 | /* Calculate temporary vectorial force */ |
279 | tx = fscal*dx10; |
280 | ty = fscal*dy10; |
281 | tz = fscal*dz10; |
282 | |
283 | /* Update vectorial force */ |
284 | fix1 += tx; |
285 | fiy1 += ty; |
286 | fiz1 += tz; |
287 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
288 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
289 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
290 | |
291 | /************************** |
292 | * CALCULATE INTERACTIONS * |
293 | **************************/ |
294 | |
295 | r20 = rsq20*rinv20; |
296 | |
297 | qq20 = iq2*jq0; |
298 | |
299 | /* EWALD ELECTROSTATICS */ |
300 | |
301 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
302 | ewrt = r20*ewtabscale; |
303 | ewitab = ewrt; |
304 | eweps = ewrt-ewitab; |
305 | ewitab = 4*ewitab; |
306 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
307 | velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
308 | felec = qq20*rinv20*(rinvsq20-felec); |
309 | |
310 | /* Update potential sums from outer loop */ |
311 | velecsum += velec; |
312 | |
313 | fscal = felec; |
314 | |
315 | /* Calculate temporary vectorial force */ |
316 | tx = fscal*dx20; |
317 | ty = fscal*dy20; |
318 | tz = fscal*dz20; |
319 | |
320 | /* Update vectorial force */ |
321 | fix2 += tx; |
322 | fiy2 += ty; |
323 | fiz2 += tz; |
324 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
325 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
326 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
327 | |
328 | /************************** |
329 | * CALCULATE INTERACTIONS * |
330 | **************************/ |
331 | |
332 | r30 = rsq30*rinv30; |
333 | |
334 | qq30 = iq3*jq0; |
335 | |
336 | /* EWALD ELECTROSTATICS */ |
337 | |
338 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
339 | ewrt = r30*ewtabscale; |
340 | ewitab = ewrt; |
341 | eweps = ewrt-ewitab; |
342 | ewitab = 4*ewitab; |
343 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
344 | velec = qq30*(rinv30-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
345 | felec = qq30*rinv30*(rinvsq30-felec); |
346 | |
347 | /* Update potential sums from outer loop */ |
348 | velecsum += velec; |
349 | |
350 | fscal = felec; |
351 | |
352 | /* Calculate temporary vectorial force */ |
353 | tx = fscal*dx30; |
354 | ty = fscal*dy30; |
355 | tz = fscal*dz30; |
356 | |
357 | /* Update vectorial force */ |
358 | fix3 += tx; |
359 | fiy3 += ty; |
360 | fiz3 += tz; |
361 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
362 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
363 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
364 | |
365 | /* Inner loop uses 155 flops */ |
366 | } |
367 | /* End of innermost loop */ |
368 | |
369 | tx = ty = tz = 0; |
370 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
371 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
372 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
373 | tx += fix0; |
374 | ty += fiy0; |
375 | tz += fiz0; |
376 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
377 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
378 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
379 | tx += fix1; |
380 | ty += fiy1; |
381 | tz += fiz1; |
382 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
383 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
384 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
385 | tx += fix2; |
386 | ty += fiy2; |
387 | tz += fiz2; |
388 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
389 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
390 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
391 | tx += fix3; |
392 | ty += fiy3; |
393 | tz += fiz3; |
394 | fshift[i_shift_offset+XX0] += tx; |
395 | fshift[i_shift_offset+YY1] += ty; |
396 | fshift[i_shift_offset+ZZ2] += tz; |
397 | |
398 | ggid = gid[iidx]; |
399 | /* Update potential energies */ |
400 | kernel_data->energygrp_elec[ggid] += velecsum; |
401 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
402 | |
403 | /* Increment number of inner iterations */ |
404 | inneriter += j_index_end - j_index_start; |
405 | |
406 | /* Outer loop uses 41 flops */ |
407 | } |
408 | |
409 | /* Increment number of outer iterations */ |
410 | outeriter += nri; |
411 | |
412 | /* Update outer/inner flops */ |
413 | |
414 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*41 + inneriter*155)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_VF] += outeriter*41 + inneriter *155; |
415 | } |
416 | /* |
417 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_c |
418 | * Electrostatics interaction: Ewald |
419 | * VdW interaction: LennardJones |
420 | * Geometry: Water4-Particle |
421 | * Calculate force/pot: Force |
422 | */ |
423 | void |
424 | nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_c |
425 | (t_nblist * gmx_restrict__restrict nlist, |
426 | rvec * gmx_restrict__restrict xx, |
427 | rvec * gmx_restrict__restrict ff, |
428 | t_forcerec * gmx_restrict__restrict fr, |
429 | t_mdatoms * gmx_restrict__restrict mdatoms, |
430 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
431 | t_nrnb * gmx_restrict__restrict nrnb) |
432 | { |
433 | int i_shift_offset,i_coord_offset,j_coord_offset; |
434 | int j_index_start,j_index_end; |
435 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
436 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
437 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
438 | real *shiftvec,*fshift,*x,*f; |
439 | int vdwioffset0; |
440 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
441 | int vdwioffset1; |
442 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
443 | int vdwioffset2; |
444 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
445 | int vdwioffset3; |
446 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
447 | int vdwjidx0; |
448 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
449 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
450 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
451 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
452 | real dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30,cexp1_30,cexp2_30; |
453 | real velec,felec,velecsum,facel,crf,krf,krf2; |
454 | real *charge; |
455 | int nvdwtype; |
456 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
457 | int *vdwtype; |
458 | real *vdwparam; |
459 | int ewitab; |
460 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
461 | real *ewtab; |
462 | |
463 | x = xx[0]; |
464 | f = ff[0]; |
465 | |
466 | nri = nlist->nri; |
467 | iinr = nlist->iinr; |
468 | jindex = nlist->jindex; |
469 | jjnr = nlist->jjnr; |
470 | shiftidx = nlist->shift; |
471 | gid = nlist->gid; |
472 | shiftvec = fr->shift_vec[0]; |
473 | fshift = fr->fshift[0]; |
474 | facel = fr->epsfac; |
475 | charge = mdatoms->chargeA; |
476 | nvdwtype = fr->ntype; |
477 | vdwparam = fr->nbfp; |
478 | vdwtype = mdatoms->typeA; |
479 | |
480 | sh_ewald = fr->ic->sh_ewald; |
Value stored to 'sh_ewald' is never read | |
481 | ewtab = fr->ic->tabq_coul_F; |
482 | ewtabscale = fr->ic->tabq_scale; |
483 | ewtabhalfspace = 0.5/ewtabscale; |
484 | |
485 | /* Setup water-specific parameters */ |
486 | inr = nlist->iinr[0]; |
487 | iq1 = facel*charge[inr+1]; |
488 | iq2 = facel*charge[inr+2]; |
489 | iq3 = facel*charge[inr+3]; |
490 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
491 | |
492 | outeriter = 0; |
493 | inneriter = 0; |
494 | |
495 | /* Start outer loop over neighborlists */ |
496 | for(iidx=0; iidx<nri; iidx++) |
497 | { |
498 | /* Load shift vector for this list */ |
499 | i_shift_offset = DIM3*shiftidx[iidx]; |
500 | shX = shiftvec[i_shift_offset+XX0]; |
501 | shY = shiftvec[i_shift_offset+YY1]; |
502 | shZ = shiftvec[i_shift_offset+ZZ2]; |
503 | |
504 | /* Load limits for loop over neighbors */ |
505 | j_index_start = jindex[iidx]; |
506 | j_index_end = jindex[iidx+1]; |
507 | |
508 | /* Get outer coordinate index */ |
509 | inr = iinr[iidx]; |
510 | i_coord_offset = DIM3*inr; |
511 | |
512 | /* Load i particle coords and add shift vector */ |
513 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
514 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
515 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
516 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
517 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
518 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
519 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
520 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
521 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
522 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
523 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
524 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
525 | |
526 | fix0 = 0.0; |
527 | fiy0 = 0.0; |
528 | fiz0 = 0.0; |
529 | fix1 = 0.0; |
530 | fiy1 = 0.0; |
531 | fiz1 = 0.0; |
532 | fix2 = 0.0; |
533 | fiy2 = 0.0; |
534 | fiz2 = 0.0; |
535 | fix3 = 0.0; |
536 | fiy3 = 0.0; |
537 | fiz3 = 0.0; |
538 | |
539 | /* Start inner kernel loop */ |
540 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
541 | { |
542 | /* Get j neighbor index, and coordinate index */ |
543 | jnr = jjnr[jidx]; |
544 | j_coord_offset = DIM3*jnr; |
545 | |
546 | /* load j atom coordinates */ |
547 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
548 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
549 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
550 | |
551 | /* Calculate displacement vector */ |
552 | dx00 = ix0 - jx0; |
553 | dy00 = iy0 - jy0; |
554 | dz00 = iz0 - jz0; |
555 | dx10 = ix1 - jx0; |
556 | dy10 = iy1 - jy0; |
557 | dz10 = iz1 - jz0; |
558 | dx20 = ix2 - jx0; |
559 | dy20 = iy2 - jy0; |
560 | dz20 = iz2 - jz0; |
561 | dx30 = ix3 - jx0; |
562 | dy30 = iy3 - jy0; |
563 | dz30 = iz3 - jz0; |
564 | |
565 | /* Calculate squared distance and things based on it */ |
566 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
567 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
568 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
569 | rsq30 = dx30*dx30+dy30*dy30+dz30*dz30; |
570 | |
571 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
572 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
573 | rinv30 = gmx_invsqrt(rsq30)gmx_software_invsqrt(rsq30); |
574 | |
575 | rinvsq00 = 1.0/rsq00; |
576 | rinvsq10 = rinv10*rinv10; |
577 | rinvsq20 = rinv20*rinv20; |
578 | rinvsq30 = rinv30*rinv30; |
579 | |
580 | /* Load parameters for j particles */ |
581 | jq0 = charge[jnr+0]; |
582 | vdwjidx0 = 2*vdwtype[jnr+0]; |
583 | |
584 | /************************** |
585 | * CALCULATE INTERACTIONS * |
586 | **************************/ |
587 | |
588 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
589 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
590 | |
591 | /* LENNARD-JONES DISPERSION/REPULSION */ |
592 | |
593 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
594 | fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00; |
595 | |
596 | fscal = fvdw; |
597 | |
598 | /* Calculate temporary vectorial force */ |
599 | tx = fscal*dx00; |
600 | ty = fscal*dy00; |
601 | tz = fscal*dz00; |
602 | |
603 | /* Update vectorial force */ |
604 | fix0 += tx; |
605 | fiy0 += ty; |
606 | fiz0 += tz; |
607 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
608 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
609 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
610 | |
611 | /************************** |
612 | * CALCULATE INTERACTIONS * |
613 | **************************/ |
614 | |
615 | r10 = rsq10*rinv10; |
616 | |
617 | qq10 = iq1*jq0; |
618 | |
619 | /* EWALD ELECTROSTATICS */ |
620 | |
621 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
622 | ewrt = r10*ewtabscale; |
623 | ewitab = ewrt; |
624 | eweps = ewrt-ewitab; |
625 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
626 | felec = qq10*rinv10*(rinvsq10-felec); |
627 | |
628 | fscal = felec; |
629 | |
630 | /* Calculate temporary vectorial force */ |
631 | tx = fscal*dx10; |
632 | ty = fscal*dy10; |
633 | tz = fscal*dz10; |
634 | |
635 | /* Update vectorial force */ |
636 | fix1 += tx; |
637 | fiy1 += ty; |
638 | fiz1 += tz; |
639 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
640 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
641 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
642 | |
643 | /************************** |
644 | * CALCULATE INTERACTIONS * |
645 | **************************/ |
646 | |
647 | r20 = rsq20*rinv20; |
648 | |
649 | qq20 = iq2*jq0; |
650 | |
651 | /* EWALD ELECTROSTATICS */ |
652 | |
653 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
654 | ewrt = r20*ewtabscale; |
655 | ewitab = ewrt; |
656 | eweps = ewrt-ewitab; |
657 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
658 | felec = qq20*rinv20*(rinvsq20-felec); |
659 | |
660 | fscal = felec; |
661 | |
662 | /* Calculate temporary vectorial force */ |
663 | tx = fscal*dx20; |
664 | ty = fscal*dy20; |
665 | tz = fscal*dz20; |
666 | |
667 | /* Update vectorial force */ |
668 | fix2 += tx; |
669 | fiy2 += ty; |
670 | fiz2 += tz; |
671 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
672 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
673 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
674 | |
675 | /************************** |
676 | * CALCULATE INTERACTIONS * |
677 | **************************/ |
678 | |
679 | r30 = rsq30*rinv30; |
680 | |
681 | qq30 = iq3*jq0; |
682 | |
683 | /* EWALD ELECTROSTATICS */ |
684 | |
685 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
686 | ewrt = r30*ewtabscale; |
687 | ewitab = ewrt; |
688 | eweps = ewrt-ewitab; |
689 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
690 | felec = qq30*rinv30*(rinvsq30-felec); |
691 | |
692 | fscal = felec; |
693 | |
694 | /* Calculate temporary vectorial force */ |
695 | tx = fscal*dx30; |
696 | ty = fscal*dy30; |
697 | tz = fscal*dz30; |
698 | |
699 | /* Update vectorial force */ |
700 | fix3 += tx; |
701 | fiy3 += ty; |
702 | fiz3 += tz; |
703 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
704 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
705 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
706 | |
707 | /* Inner loop uses 129 flops */ |
708 | } |
709 | /* End of innermost loop */ |
710 | |
711 | tx = ty = tz = 0; |
712 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
713 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
714 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
715 | tx += fix0; |
716 | ty += fiy0; |
717 | tz += fiz0; |
718 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
719 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
720 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
721 | tx += fix1; |
722 | ty += fiy1; |
723 | tz += fiz1; |
724 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
725 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
726 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
727 | tx += fix2; |
728 | ty += fiy2; |
729 | tz += fiz2; |
730 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
731 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
732 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
733 | tx += fix3; |
734 | ty += fiy3; |
735 | tz += fiz3; |
736 | fshift[i_shift_offset+XX0] += tx; |
737 | fshift[i_shift_offset+YY1] += ty; |
738 | fshift[i_shift_offset+ZZ2] += tz; |
739 | |
740 | /* Increment number of inner iterations */ |
741 | inneriter += j_index_end - j_index_start; |
742 | |
743 | /* Outer loop uses 39 flops */ |
744 | } |
745 | |
746 | /* Increment number of outer iterations */ |
747 | outeriter += nri; |
748 | |
749 | /* Update outer/inner flops */ |
750 | |
751 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*39 + inneriter*129)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4_F] += outeriter*39 + inneriter *129; |
752 | } |