File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwNone_GeomW4W4_c.c |
Location: | line 734, column 5 |
Description: | Value stored to 'ewtabhalfspace' 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, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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33 | * the research papers on the package. Check out http://www.gromacs.org. |
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_ElecEwSh_VdwNone_GeomW4W4_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: None |
53 | * Geometry: Water4-Water4 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSh_VdwNone_GeomW4W4_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 vdwioffset1; |
73 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
74 | int vdwioffset2; |
75 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
76 | int vdwioffset3; |
77 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
78 | int vdwjidx1; |
79 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
80 | int vdwjidx2; |
81 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
82 | int vdwjidx3; |
83 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
84 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
85 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
86 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
87 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
88 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
89 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
90 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
91 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
92 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
93 | real velec,felec,velecsum,facel,crf,krf,krf2; |
94 | real *charge; |
95 | int ewitab; |
96 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
97 | real *ewtab; |
98 | |
99 | x = xx[0]; |
100 | f = ff[0]; |
101 | |
102 | nri = nlist->nri; |
103 | iinr = nlist->iinr; |
104 | jindex = nlist->jindex; |
105 | jjnr = nlist->jjnr; |
106 | shiftidx = nlist->shift; |
107 | gid = nlist->gid; |
108 | shiftvec = fr->shift_vec[0]; |
109 | fshift = fr->fshift[0]; |
110 | facel = fr->epsfac; |
111 | charge = mdatoms->chargeA; |
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 | |
124 | jq1 = charge[inr+1]; |
125 | jq2 = charge[inr+2]; |
126 | jq3 = charge[inr+3]; |
127 | qq11 = iq1*jq1; |
128 | qq12 = iq1*jq2; |
129 | qq13 = iq1*jq3; |
130 | qq21 = iq2*jq1; |
131 | qq22 = iq2*jq2; |
132 | qq23 = iq2*jq3; |
133 | qq31 = iq3*jq1; |
134 | qq32 = iq3*jq2; |
135 | qq33 = iq3*jq3; |
136 | |
137 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
138 | rcutoff = fr->rcoulomb; |
139 | rcutoff2 = rcutoff*rcutoff; |
140 | |
141 | outeriter = 0; |
142 | inneriter = 0; |
143 | |
144 | /* Start outer loop over neighborlists */ |
145 | for(iidx=0; iidx<nri; iidx++) |
146 | { |
147 | /* Load shift vector for this list */ |
148 | i_shift_offset = DIM3*shiftidx[iidx]; |
149 | shX = shiftvec[i_shift_offset+XX0]; |
150 | shY = shiftvec[i_shift_offset+YY1]; |
151 | shZ = shiftvec[i_shift_offset+ZZ2]; |
152 | |
153 | /* Load limits for loop over neighbors */ |
154 | j_index_start = jindex[iidx]; |
155 | j_index_end = jindex[iidx+1]; |
156 | |
157 | /* Get outer coordinate index */ |
158 | inr = iinr[iidx]; |
159 | i_coord_offset = DIM3*inr; |
160 | |
161 | /* Load i particle coords and add shift vector */ |
162 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
163 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
164 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
165 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
166 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
167 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
168 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
169 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
170 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
171 | |
172 | fix1 = 0.0; |
173 | fiy1 = 0.0; |
174 | fiz1 = 0.0; |
175 | fix2 = 0.0; |
176 | fiy2 = 0.0; |
177 | fiz2 = 0.0; |
178 | fix3 = 0.0; |
179 | fiy3 = 0.0; |
180 | fiz3 = 0.0; |
181 | |
182 | /* Reset potential sums */ |
183 | velecsum = 0.0; |
184 | |
185 | /* Start inner kernel loop */ |
186 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
187 | { |
188 | /* Get j neighbor index, and coordinate index */ |
189 | jnr = jjnr[jidx]; |
190 | j_coord_offset = DIM3*jnr; |
191 | |
192 | /* load j atom coordinates */ |
193 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
194 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
195 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
196 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
197 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
198 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
199 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
200 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
201 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
202 | |
203 | /* Calculate displacement vector */ |
204 | dx11 = ix1 - jx1; |
205 | dy11 = iy1 - jy1; |
206 | dz11 = iz1 - jz1; |
207 | dx12 = ix1 - jx2; |
208 | dy12 = iy1 - jy2; |
209 | dz12 = iz1 - jz2; |
210 | dx13 = ix1 - jx3; |
211 | dy13 = iy1 - jy3; |
212 | dz13 = iz1 - jz3; |
213 | dx21 = ix2 - jx1; |
214 | dy21 = iy2 - jy1; |
215 | dz21 = iz2 - jz1; |
216 | dx22 = ix2 - jx2; |
217 | dy22 = iy2 - jy2; |
218 | dz22 = iz2 - jz2; |
219 | dx23 = ix2 - jx3; |
220 | dy23 = iy2 - jy3; |
221 | dz23 = iz2 - jz3; |
222 | dx31 = ix3 - jx1; |
223 | dy31 = iy3 - jy1; |
224 | dz31 = iz3 - jz1; |
225 | dx32 = ix3 - jx2; |
226 | dy32 = iy3 - jy2; |
227 | dz32 = iz3 - jz2; |
228 | dx33 = ix3 - jx3; |
229 | dy33 = iy3 - jy3; |
230 | dz33 = iz3 - jz3; |
231 | |
232 | /* Calculate squared distance and things based on it */ |
233 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
234 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
235 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
236 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
237 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
238 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
239 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
240 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
241 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
242 | |
243 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
244 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
245 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
246 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
247 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
248 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
249 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
250 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
251 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
252 | |
253 | rinvsq11 = rinv11*rinv11; |
254 | rinvsq12 = rinv12*rinv12; |
255 | rinvsq13 = rinv13*rinv13; |
256 | rinvsq21 = rinv21*rinv21; |
257 | rinvsq22 = rinv22*rinv22; |
258 | rinvsq23 = rinv23*rinv23; |
259 | rinvsq31 = rinv31*rinv31; |
260 | rinvsq32 = rinv32*rinv32; |
261 | rinvsq33 = rinv33*rinv33; |
262 | |
263 | /************************** |
264 | * CALCULATE INTERACTIONS * |
265 | **************************/ |
266 | |
267 | if (rsq11<rcutoff2) |
268 | { |
269 | |
270 | r11 = rsq11*rinv11; |
271 | |
272 | /* EWALD ELECTROSTATICS */ |
273 | |
274 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
275 | ewrt = r11*ewtabscale; |
276 | ewitab = ewrt; |
277 | eweps = ewrt-ewitab; |
278 | ewitab = 4*ewitab; |
279 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
280 | velec = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
281 | felec = qq11*rinv11*(rinvsq11-felec); |
282 | |
283 | /* Update potential sums from outer loop */ |
284 | velecsum += velec; |
285 | |
286 | fscal = felec; |
287 | |
288 | /* Calculate temporary vectorial force */ |
289 | tx = fscal*dx11; |
290 | ty = fscal*dy11; |
291 | tz = fscal*dz11; |
292 | |
293 | /* Update vectorial force */ |
294 | fix1 += tx; |
295 | fiy1 += ty; |
296 | fiz1 += tz; |
297 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
298 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
299 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
300 | |
301 | } |
302 | |
303 | /************************** |
304 | * CALCULATE INTERACTIONS * |
305 | **************************/ |
306 | |
307 | if (rsq12<rcutoff2) |
308 | { |
309 | |
310 | r12 = rsq12*rinv12; |
311 | |
312 | /* EWALD ELECTROSTATICS */ |
313 | |
314 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
315 | ewrt = r12*ewtabscale; |
316 | ewitab = ewrt; |
317 | eweps = ewrt-ewitab; |
318 | ewitab = 4*ewitab; |
319 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
320 | velec = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
321 | felec = qq12*rinv12*(rinvsq12-felec); |
322 | |
323 | /* Update potential sums from outer loop */ |
324 | velecsum += velec; |
325 | |
326 | fscal = felec; |
327 | |
328 | /* Calculate temporary vectorial force */ |
329 | tx = fscal*dx12; |
330 | ty = fscal*dy12; |
331 | tz = fscal*dz12; |
332 | |
333 | /* Update vectorial force */ |
334 | fix1 += tx; |
335 | fiy1 += ty; |
336 | fiz1 += tz; |
337 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
338 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
339 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
340 | |
341 | } |
342 | |
343 | /************************** |
344 | * CALCULATE INTERACTIONS * |
345 | **************************/ |
346 | |
347 | if (rsq13<rcutoff2) |
348 | { |
349 | |
350 | r13 = rsq13*rinv13; |
351 | |
352 | /* EWALD ELECTROSTATICS */ |
353 | |
354 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
355 | ewrt = r13*ewtabscale; |
356 | ewitab = ewrt; |
357 | eweps = ewrt-ewitab; |
358 | ewitab = 4*ewitab; |
359 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
360 | velec = qq13*((rinv13-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
361 | felec = qq13*rinv13*(rinvsq13-felec); |
362 | |
363 | /* Update potential sums from outer loop */ |
364 | velecsum += velec; |
365 | |
366 | fscal = felec; |
367 | |
368 | /* Calculate temporary vectorial force */ |
369 | tx = fscal*dx13; |
370 | ty = fscal*dy13; |
371 | tz = fscal*dz13; |
372 | |
373 | /* Update vectorial force */ |
374 | fix1 += tx; |
375 | fiy1 += ty; |
376 | fiz1 += tz; |
377 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
378 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
379 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
380 | |
381 | } |
382 | |
383 | /************************** |
384 | * CALCULATE INTERACTIONS * |
385 | **************************/ |
386 | |
387 | if (rsq21<rcutoff2) |
388 | { |
389 | |
390 | r21 = rsq21*rinv21; |
391 | |
392 | /* EWALD ELECTROSTATICS */ |
393 | |
394 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
395 | ewrt = r21*ewtabscale; |
396 | ewitab = ewrt; |
397 | eweps = ewrt-ewitab; |
398 | ewitab = 4*ewitab; |
399 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
400 | velec = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
401 | felec = qq21*rinv21*(rinvsq21-felec); |
402 | |
403 | /* Update potential sums from outer loop */ |
404 | velecsum += velec; |
405 | |
406 | fscal = felec; |
407 | |
408 | /* Calculate temporary vectorial force */ |
409 | tx = fscal*dx21; |
410 | ty = fscal*dy21; |
411 | tz = fscal*dz21; |
412 | |
413 | /* Update vectorial force */ |
414 | fix2 += tx; |
415 | fiy2 += ty; |
416 | fiz2 += tz; |
417 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
418 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
419 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
420 | |
421 | } |
422 | |
423 | /************************** |
424 | * CALCULATE INTERACTIONS * |
425 | **************************/ |
426 | |
427 | if (rsq22<rcutoff2) |
428 | { |
429 | |
430 | r22 = rsq22*rinv22; |
431 | |
432 | /* EWALD ELECTROSTATICS */ |
433 | |
434 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
435 | ewrt = r22*ewtabscale; |
436 | ewitab = ewrt; |
437 | eweps = ewrt-ewitab; |
438 | ewitab = 4*ewitab; |
439 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
440 | velec = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
441 | felec = qq22*rinv22*(rinvsq22-felec); |
442 | |
443 | /* Update potential sums from outer loop */ |
444 | velecsum += velec; |
445 | |
446 | fscal = felec; |
447 | |
448 | /* Calculate temporary vectorial force */ |
449 | tx = fscal*dx22; |
450 | ty = fscal*dy22; |
451 | tz = fscal*dz22; |
452 | |
453 | /* Update vectorial force */ |
454 | fix2 += tx; |
455 | fiy2 += ty; |
456 | fiz2 += tz; |
457 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
458 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
459 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
460 | |
461 | } |
462 | |
463 | /************************** |
464 | * CALCULATE INTERACTIONS * |
465 | **************************/ |
466 | |
467 | if (rsq23<rcutoff2) |
468 | { |
469 | |
470 | r23 = rsq23*rinv23; |
471 | |
472 | /* EWALD ELECTROSTATICS */ |
473 | |
474 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
475 | ewrt = r23*ewtabscale; |
476 | ewitab = ewrt; |
477 | eweps = ewrt-ewitab; |
478 | ewitab = 4*ewitab; |
479 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
480 | velec = qq23*((rinv23-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
481 | felec = qq23*rinv23*(rinvsq23-felec); |
482 | |
483 | /* Update potential sums from outer loop */ |
484 | velecsum += velec; |
485 | |
486 | fscal = felec; |
487 | |
488 | /* Calculate temporary vectorial force */ |
489 | tx = fscal*dx23; |
490 | ty = fscal*dy23; |
491 | tz = fscal*dz23; |
492 | |
493 | /* Update vectorial force */ |
494 | fix2 += tx; |
495 | fiy2 += ty; |
496 | fiz2 += tz; |
497 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
498 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
499 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
500 | |
501 | } |
502 | |
503 | /************************** |
504 | * CALCULATE INTERACTIONS * |
505 | **************************/ |
506 | |
507 | if (rsq31<rcutoff2) |
508 | { |
509 | |
510 | r31 = rsq31*rinv31; |
511 | |
512 | /* EWALD ELECTROSTATICS */ |
513 | |
514 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
515 | ewrt = r31*ewtabscale; |
516 | ewitab = ewrt; |
517 | eweps = ewrt-ewitab; |
518 | ewitab = 4*ewitab; |
519 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
520 | velec = qq31*((rinv31-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
521 | felec = qq31*rinv31*(rinvsq31-felec); |
522 | |
523 | /* Update potential sums from outer loop */ |
524 | velecsum += velec; |
525 | |
526 | fscal = felec; |
527 | |
528 | /* Calculate temporary vectorial force */ |
529 | tx = fscal*dx31; |
530 | ty = fscal*dy31; |
531 | tz = fscal*dz31; |
532 | |
533 | /* Update vectorial force */ |
534 | fix3 += tx; |
535 | fiy3 += ty; |
536 | fiz3 += tz; |
537 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
538 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
539 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
540 | |
541 | } |
542 | |
543 | /************************** |
544 | * CALCULATE INTERACTIONS * |
545 | **************************/ |
546 | |
547 | if (rsq32<rcutoff2) |
548 | { |
549 | |
550 | r32 = rsq32*rinv32; |
551 | |
552 | /* EWALD ELECTROSTATICS */ |
553 | |
554 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
555 | ewrt = r32*ewtabscale; |
556 | ewitab = ewrt; |
557 | eweps = ewrt-ewitab; |
558 | ewitab = 4*ewitab; |
559 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
560 | velec = qq32*((rinv32-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
561 | felec = qq32*rinv32*(rinvsq32-felec); |
562 | |
563 | /* Update potential sums from outer loop */ |
564 | velecsum += velec; |
565 | |
566 | fscal = felec; |
567 | |
568 | /* Calculate temporary vectorial force */ |
569 | tx = fscal*dx32; |
570 | ty = fscal*dy32; |
571 | tz = fscal*dz32; |
572 | |
573 | /* Update vectorial force */ |
574 | fix3 += tx; |
575 | fiy3 += ty; |
576 | fiz3 += tz; |
577 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
578 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
579 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
580 | |
581 | } |
582 | |
583 | /************************** |
584 | * CALCULATE INTERACTIONS * |
585 | **************************/ |
586 | |
587 | if (rsq33<rcutoff2) |
588 | { |
589 | |
590 | r33 = rsq33*rinv33; |
591 | |
592 | /* EWALD ELECTROSTATICS */ |
593 | |
594 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
595 | ewrt = r33*ewtabscale; |
596 | ewitab = ewrt; |
597 | eweps = ewrt-ewitab; |
598 | ewitab = 4*ewitab; |
599 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
600 | velec = qq33*((rinv33-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
601 | felec = qq33*rinv33*(rinvsq33-felec); |
602 | |
603 | /* Update potential sums from outer loop */ |
604 | velecsum += velec; |
605 | |
606 | fscal = felec; |
607 | |
608 | /* Calculate temporary vectorial force */ |
609 | tx = fscal*dx33; |
610 | ty = fscal*dy33; |
611 | tz = fscal*dz33; |
612 | |
613 | /* Update vectorial force */ |
614 | fix3 += tx; |
615 | fiy3 += ty; |
616 | fiz3 += tz; |
617 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
618 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
619 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
620 | |
621 | } |
622 | |
623 | /* Inner loop uses 369 flops */ |
624 | } |
625 | /* End of innermost loop */ |
626 | |
627 | tx = ty = tz = 0; |
628 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
629 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
630 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
631 | tx += fix1; |
632 | ty += fiy1; |
633 | tz += fiz1; |
634 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
635 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
636 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
637 | tx += fix2; |
638 | ty += fiy2; |
639 | tz += fiz2; |
640 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
641 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
642 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
643 | tx += fix3; |
644 | ty += fiy3; |
645 | tz += fiz3; |
646 | fshift[i_shift_offset+XX0] += tx; |
647 | fshift[i_shift_offset+YY1] += ty; |
648 | fshift[i_shift_offset+ZZ2] += tz; |
649 | |
650 | ggid = gid[iidx]; |
651 | /* Update potential energies */ |
652 | kernel_data->energygrp_elec[ggid] += velecsum; |
653 | |
654 | /* Increment number of inner iterations */ |
655 | inneriter += j_index_end - j_index_start; |
656 | |
657 | /* Outer loop uses 31 flops */ |
658 | } |
659 | |
660 | /* Increment number of outer iterations */ |
661 | outeriter += nri; |
662 | |
663 | /* Update outer/inner flops */ |
664 | |
665 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*31 + inneriter*369)(nrnb)->n[eNR_NBKERNEL_ELEC_W4W4_VF] += outeriter*31 + inneriter *369; |
666 | } |
667 | /* |
668 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_c |
669 | * Electrostatics interaction: Ewald |
670 | * VdW interaction: None |
671 | * Geometry: Water4-Water4 |
672 | * Calculate force/pot: Force |
673 | */ |
674 | void |
675 | nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_c |
676 | (t_nblist * gmx_restrict__restrict nlist, |
677 | rvec * gmx_restrict__restrict xx, |
678 | rvec * gmx_restrict__restrict ff, |
679 | t_forcerec * gmx_restrict__restrict fr, |
680 | t_mdatoms * gmx_restrict__restrict mdatoms, |
681 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
682 | t_nrnb * gmx_restrict__restrict nrnb) |
683 | { |
684 | int i_shift_offset,i_coord_offset,j_coord_offset; |
685 | int j_index_start,j_index_end; |
686 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
687 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
688 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
689 | real *shiftvec,*fshift,*x,*f; |
690 | int vdwioffset1; |
691 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
692 | int vdwioffset2; |
693 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
694 | int vdwioffset3; |
695 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
696 | int vdwjidx1; |
697 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
698 | int vdwjidx2; |
699 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
700 | int vdwjidx3; |
701 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
702 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
703 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
704 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
705 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
706 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
707 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
708 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
709 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
710 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
711 | real velec,felec,velecsum,facel,crf,krf,krf2; |
712 | real *charge; |
713 | int ewitab; |
714 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
715 | real *ewtab; |
716 | |
717 | x = xx[0]; |
718 | f = ff[0]; |
719 | |
720 | nri = nlist->nri; |
721 | iinr = nlist->iinr; |
722 | jindex = nlist->jindex; |
723 | jjnr = nlist->jjnr; |
724 | shiftidx = nlist->shift; |
725 | gid = nlist->gid; |
726 | shiftvec = fr->shift_vec[0]; |
727 | fshift = fr->fshift[0]; |
728 | facel = fr->epsfac; |
729 | charge = mdatoms->chargeA; |
730 | |
731 | sh_ewald = fr->ic->sh_ewald; |
732 | ewtab = fr->ic->tabq_coul_F; |
733 | ewtabscale = fr->ic->tabq_scale; |
734 | ewtabhalfspace = 0.5/ewtabscale; |
Value stored to 'ewtabhalfspace' is never read | |
735 | |
736 | /* Setup water-specific parameters */ |
737 | inr = nlist->iinr[0]; |
738 | iq1 = facel*charge[inr+1]; |
739 | iq2 = facel*charge[inr+2]; |
740 | iq3 = facel*charge[inr+3]; |
741 | |
742 | jq1 = charge[inr+1]; |
743 | jq2 = charge[inr+2]; |
744 | jq3 = charge[inr+3]; |
745 | qq11 = iq1*jq1; |
746 | qq12 = iq1*jq2; |
747 | qq13 = iq1*jq3; |
748 | qq21 = iq2*jq1; |
749 | qq22 = iq2*jq2; |
750 | qq23 = iq2*jq3; |
751 | qq31 = iq3*jq1; |
752 | qq32 = iq3*jq2; |
753 | qq33 = iq3*jq3; |
754 | |
755 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
756 | rcutoff = fr->rcoulomb; |
757 | rcutoff2 = rcutoff*rcutoff; |
758 | |
759 | outeriter = 0; |
760 | inneriter = 0; |
761 | |
762 | /* Start outer loop over neighborlists */ |
763 | for(iidx=0; iidx<nri; iidx++) |
764 | { |
765 | /* Load shift vector for this list */ |
766 | i_shift_offset = DIM3*shiftidx[iidx]; |
767 | shX = shiftvec[i_shift_offset+XX0]; |
768 | shY = shiftvec[i_shift_offset+YY1]; |
769 | shZ = shiftvec[i_shift_offset+ZZ2]; |
770 | |
771 | /* Load limits for loop over neighbors */ |
772 | j_index_start = jindex[iidx]; |
773 | j_index_end = jindex[iidx+1]; |
774 | |
775 | /* Get outer coordinate index */ |
776 | inr = iinr[iidx]; |
777 | i_coord_offset = DIM3*inr; |
778 | |
779 | /* Load i particle coords and add shift vector */ |
780 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
781 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
782 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
783 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
784 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
785 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
786 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
787 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
788 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
789 | |
790 | fix1 = 0.0; |
791 | fiy1 = 0.0; |
792 | fiz1 = 0.0; |
793 | fix2 = 0.0; |
794 | fiy2 = 0.0; |
795 | fiz2 = 0.0; |
796 | fix3 = 0.0; |
797 | fiy3 = 0.0; |
798 | fiz3 = 0.0; |
799 | |
800 | /* Start inner kernel loop */ |
801 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
802 | { |
803 | /* Get j neighbor index, and coordinate index */ |
804 | jnr = jjnr[jidx]; |
805 | j_coord_offset = DIM3*jnr; |
806 | |
807 | /* load j atom coordinates */ |
808 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
809 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
810 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
811 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
812 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
813 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
814 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
815 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
816 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
817 | |
818 | /* Calculate displacement vector */ |
819 | dx11 = ix1 - jx1; |
820 | dy11 = iy1 - jy1; |
821 | dz11 = iz1 - jz1; |
822 | dx12 = ix1 - jx2; |
823 | dy12 = iy1 - jy2; |
824 | dz12 = iz1 - jz2; |
825 | dx13 = ix1 - jx3; |
826 | dy13 = iy1 - jy3; |
827 | dz13 = iz1 - jz3; |
828 | dx21 = ix2 - jx1; |
829 | dy21 = iy2 - jy1; |
830 | dz21 = iz2 - jz1; |
831 | dx22 = ix2 - jx2; |
832 | dy22 = iy2 - jy2; |
833 | dz22 = iz2 - jz2; |
834 | dx23 = ix2 - jx3; |
835 | dy23 = iy2 - jy3; |
836 | dz23 = iz2 - jz3; |
837 | dx31 = ix3 - jx1; |
838 | dy31 = iy3 - jy1; |
839 | dz31 = iz3 - jz1; |
840 | dx32 = ix3 - jx2; |
841 | dy32 = iy3 - jy2; |
842 | dz32 = iz3 - jz2; |
843 | dx33 = ix3 - jx3; |
844 | dy33 = iy3 - jy3; |
845 | dz33 = iz3 - jz3; |
846 | |
847 | /* Calculate squared distance and things based on it */ |
848 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
849 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
850 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
851 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
852 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
853 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
854 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
855 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
856 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
857 | |
858 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
859 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
860 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
861 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
862 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
863 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
864 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
865 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
866 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
867 | |
868 | rinvsq11 = rinv11*rinv11; |
869 | rinvsq12 = rinv12*rinv12; |
870 | rinvsq13 = rinv13*rinv13; |
871 | rinvsq21 = rinv21*rinv21; |
872 | rinvsq22 = rinv22*rinv22; |
873 | rinvsq23 = rinv23*rinv23; |
874 | rinvsq31 = rinv31*rinv31; |
875 | rinvsq32 = rinv32*rinv32; |
876 | rinvsq33 = rinv33*rinv33; |
877 | |
878 | /************************** |
879 | * CALCULATE INTERACTIONS * |
880 | **************************/ |
881 | |
882 | if (rsq11<rcutoff2) |
883 | { |
884 | |
885 | r11 = rsq11*rinv11; |
886 | |
887 | /* EWALD ELECTROSTATICS */ |
888 | |
889 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
890 | ewrt = r11*ewtabscale; |
891 | ewitab = ewrt; |
892 | eweps = ewrt-ewitab; |
893 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
894 | felec = qq11*rinv11*(rinvsq11-felec); |
895 | |
896 | fscal = felec; |
897 | |
898 | /* Calculate temporary vectorial force */ |
899 | tx = fscal*dx11; |
900 | ty = fscal*dy11; |
901 | tz = fscal*dz11; |
902 | |
903 | /* Update vectorial force */ |
904 | fix1 += tx; |
905 | fiy1 += ty; |
906 | fiz1 += tz; |
907 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
908 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
909 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
910 | |
911 | } |
912 | |
913 | /************************** |
914 | * CALCULATE INTERACTIONS * |
915 | **************************/ |
916 | |
917 | if (rsq12<rcutoff2) |
918 | { |
919 | |
920 | r12 = rsq12*rinv12; |
921 | |
922 | /* EWALD ELECTROSTATICS */ |
923 | |
924 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
925 | ewrt = r12*ewtabscale; |
926 | ewitab = ewrt; |
927 | eweps = ewrt-ewitab; |
928 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
929 | felec = qq12*rinv12*(rinvsq12-felec); |
930 | |
931 | fscal = felec; |
932 | |
933 | /* Calculate temporary vectorial force */ |
934 | tx = fscal*dx12; |
935 | ty = fscal*dy12; |
936 | tz = fscal*dz12; |
937 | |
938 | /* Update vectorial force */ |
939 | fix1 += tx; |
940 | fiy1 += ty; |
941 | fiz1 += tz; |
942 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
943 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
944 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
945 | |
946 | } |
947 | |
948 | /************************** |
949 | * CALCULATE INTERACTIONS * |
950 | **************************/ |
951 | |
952 | if (rsq13<rcutoff2) |
953 | { |
954 | |
955 | r13 = rsq13*rinv13; |
956 | |
957 | /* EWALD ELECTROSTATICS */ |
958 | |
959 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
960 | ewrt = r13*ewtabscale; |
961 | ewitab = ewrt; |
962 | eweps = ewrt-ewitab; |
963 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
964 | felec = qq13*rinv13*(rinvsq13-felec); |
965 | |
966 | fscal = felec; |
967 | |
968 | /* Calculate temporary vectorial force */ |
969 | tx = fscal*dx13; |
970 | ty = fscal*dy13; |
971 | tz = fscal*dz13; |
972 | |
973 | /* Update vectorial force */ |
974 | fix1 += tx; |
975 | fiy1 += ty; |
976 | fiz1 += tz; |
977 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
978 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
979 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
980 | |
981 | } |
982 | |
983 | /************************** |
984 | * CALCULATE INTERACTIONS * |
985 | **************************/ |
986 | |
987 | if (rsq21<rcutoff2) |
988 | { |
989 | |
990 | r21 = rsq21*rinv21; |
991 | |
992 | /* EWALD ELECTROSTATICS */ |
993 | |
994 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
995 | ewrt = r21*ewtabscale; |
996 | ewitab = ewrt; |
997 | eweps = ewrt-ewitab; |
998 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
999 | felec = qq21*rinv21*(rinvsq21-felec); |
1000 | |
1001 | fscal = felec; |
1002 | |
1003 | /* Calculate temporary vectorial force */ |
1004 | tx = fscal*dx21; |
1005 | ty = fscal*dy21; |
1006 | tz = fscal*dz21; |
1007 | |
1008 | /* Update vectorial force */ |
1009 | fix2 += tx; |
1010 | fiy2 += ty; |
1011 | fiz2 += tz; |
1012 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1013 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1014 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1015 | |
1016 | } |
1017 | |
1018 | /************************** |
1019 | * CALCULATE INTERACTIONS * |
1020 | **************************/ |
1021 | |
1022 | if (rsq22<rcutoff2) |
1023 | { |
1024 | |
1025 | r22 = rsq22*rinv22; |
1026 | |
1027 | /* EWALD ELECTROSTATICS */ |
1028 | |
1029 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1030 | ewrt = r22*ewtabscale; |
1031 | ewitab = ewrt; |
1032 | eweps = ewrt-ewitab; |
1033 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1034 | felec = qq22*rinv22*(rinvsq22-felec); |
1035 | |
1036 | fscal = felec; |
1037 | |
1038 | /* Calculate temporary vectorial force */ |
1039 | tx = fscal*dx22; |
1040 | ty = fscal*dy22; |
1041 | tz = fscal*dz22; |
1042 | |
1043 | /* Update vectorial force */ |
1044 | fix2 += tx; |
1045 | fiy2 += ty; |
1046 | fiz2 += tz; |
1047 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1048 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1049 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1050 | |
1051 | } |
1052 | |
1053 | /************************** |
1054 | * CALCULATE INTERACTIONS * |
1055 | **************************/ |
1056 | |
1057 | if (rsq23<rcutoff2) |
1058 | { |
1059 | |
1060 | r23 = rsq23*rinv23; |
1061 | |
1062 | /* EWALD ELECTROSTATICS */ |
1063 | |
1064 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1065 | ewrt = r23*ewtabscale; |
1066 | ewitab = ewrt; |
1067 | eweps = ewrt-ewitab; |
1068 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1069 | felec = qq23*rinv23*(rinvsq23-felec); |
1070 | |
1071 | fscal = felec; |
1072 | |
1073 | /* Calculate temporary vectorial force */ |
1074 | tx = fscal*dx23; |
1075 | ty = fscal*dy23; |
1076 | tz = fscal*dz23; |
1077 | |
1078 | /* Update vectorial force */ |
1079 | fix2 += tx; |
1080 | fiy2 += ty; |
1081 | fiz2 += tz; |
1082 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1083 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1084 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1085 | |
1086 | } |
1087 | |
1088 | /************************** |
1089 | * CALCULATE INTERACTIONS * |
1090 | **************************/ |
1091 | |
1092 | if (rsq31<rcutoff2) |
1093 | { |
1094 | |
1095 | r31 = rsq31*rinv31; |
1096 | |
1097 | /* EWALD ELECTROSTATICS */ |
1098 | |
1099 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1100 | ewrt = r31*ewtabscale; |
1101 | ewitab = ewrt; |
1102 | eweps = ewrt-ewitab; |
1103 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1104 | felec = qq31*rinv31*(rinvsq31-felec); |
1105 | |
1106 | fscal = felec; |
1107 | |
1108 | /* Calculate temporary vectorial force */ |
1109 | tx = fscal*dx31; |
1110 | ty = fscal*dy31; |
1111 | tz = fscal*dz31; |
1112 | |
1113 | /* Update vectorial force */ |
1114 | fix3 += tx; |
1115 | fiy3 += ty; |
1116 | fiz3 += tz; |
1117 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1118 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1119 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1120 | |
1121 | } |
1122 | |
1123 | /************************** |
1124 | * CALCULATE INTERACTIONS * |
1125 | **************************/ |
1126 | |
1127 | if (rsq32<rcutoff2) |
1128 | { |
1129 | |
1130 | r32 = rsq32*rinv32; |
1131 | |
1132 | /* EWALD ELECTROSTATICS */ |
1133 | |
1134 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1135 | ewrt = r32*ewtabscale; |
1136 | ewitab = ewrt; |
1137 | eweps = ewrt-ewitab; |
1138 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1139 | felec = qq32*rinv32*(rinvsq32-felec); |
1140 | |
1141 | fscal = felec; |
1142 | |
1143 | /* Calculate temporary vectorial force */ |
1144 | tx = fscal*dx32; |
1145 | ty = fscal*dy32; |
1146 | tz = fscal*dz32; |
1147 | |
1148 | /* Update vectorial force */ |
1149 | fix3 += tx; |
1150 | fiy3 += ty; |
1151 | fiz3 += tz; |
1152 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1153 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1154 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1155 | |
1156 | } |
1157 | |
1158 | /************************** |
1159 | * CALCULATE INTERACTIONS * |
1160 | **************************/ |
1161 | |
1162 | if (rsq33<rcutoff2) |
1163 | { |
1164 | |
1165 | r33 = rsq33*rinv33; |
1166 | |
1167 | /* EWALD ELECTROSTATICS */ |
1168 | |
1169 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1170 | ewrt = r33*ewtabscale; |
1171 | ewitab = ewrt; |
1172 | eweps = ewrt-ewitab; |
1173 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1174 | felec = qq33*rinv33*(rinvsq33-felec); |
1175 | |
1176 | fscal = felec; |
1177 | |
1178 | /* Calculate temporary vectorial force */ |
1179 | tx = fscal*dx33; |
1180 | ty = fscal*dy33; |
1181 | tz = fscal*dz33; |
1182 | |
1183 | /* Update vectorial force */ |
1184 | fix3 += tx; |
1185 | fiy3 += ty; |
1186 | fiz3 += tz; |
1187 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1188 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1189 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1190 | |
1191 | } |
1192 | |
1193 | /* Inner loop uses 297 flops */ |
1194 | } |
1195 | /* End of innermost loop */ |
1196 | |
1197 | tx = ty = tz = 0; |
1198 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1199 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1200 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1201 | tx += fix1; |
1202 | ty += fiy1; |
1203 | tz += fiz1; |
1204 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1205 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1206 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1207 | tx += fix2; |
1208 | ty += fiy2; |
1209 | tz += fiz2; |
1210 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1211 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1212 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1213 | tx += fix3; |
1214 | ty += fiy3; |
1215 | tz += fiz3; |
1216 | fshift[i_shift_offset+XX0] += tx; |
1217 | fshift[i_shift_offset+YY1] += ty; |
1218 | fshift[i_shift_offset+ZZ2] += tz; |
1219 | |
1220 | /* Increment number of inner iterations */ |
1221 | inneriter += j_index_end - j_index_start; |
1222 | |
1223 | /* Outer loop uses 30 flops */ |
1224 | } |
1225 | |
1226 | /* Increment number of outer iterations */ |
1227 | outeriter += nri; |
1228 | |
1229 | /* Update outer/inner flops */ |
1230 | |
1231 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*30 + inneriter*297)(nrnb)->n[eNR_NBKERNEL_ELEC_W4W4_F] += outeriter*30 + inneriter *297; |
1232 | } |