File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJEw_GeomW3W3_c.c |
Location: | line 731, column 5 |
Description: | Value stored to 'gid' 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 |
11 | * as published by the Free Software Foundation; either version 2.1 |
12 | * of the License, or (at your option) any later version. |
13 | * |
14 | * GROMACS is distributed in the hope that it will be useful, |
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
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_ElecEw_VdwLJEw_GeomW3W3_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LJEwald |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEw_VdwLJEw_GeomW3W3_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 vdwjidx0; |
79 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
80 | int vdwjidx1; |
81 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
82 | int vdwjidx2; |
83 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
84 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
85 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
86 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
87 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
88 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
89 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
90 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
91 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
92 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
93 | real velec,felec,velecsum,facel,crf,krf,krf2; |
94 | real *charge; |
95 | int nvdwtype; |
96 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
97 | int *vdwtype; |
98 | real *vdwparam; |
99 | real c6grid_00; |
100 | real c6grid_01; |
101 | real c6grid_02; |
102 | real c6grid_10; |
103 | real c6grid_11; |
104 | real c6grid_12; |
105 | real c6grid_20; |
106 | real c6grid_21; |
107 | real c6grid_22; |
108 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
109 | real *vdwgridparam; |
110 | int ewitab; |
111 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
112 | real *ewtab; |
113 | |
114 | x = xx[0]; |
115 | f = ff[0]; |
116 | |
117 | nri = nlist->nri; |
118 | iinr = nlist->iinr; |
119 | jindex = nlist->jindex; |
120 | jjnr = nlist->jjnr; |
121 | shiftidx = nlist->shift; |
122 | gid = nlist->gid; |
123 | shiftvec = fr->shift_vec[0]; |
124 | fshift = fr->fshift[0]; |
125 | facel = fr->epsfac; |
126 | charge = mdatoms->chargeA; |
127 | nvdwtype = fr->ntype; |
128 | vdwparam = fr->nbfp; |
129 | vdwtype = mdatoms->typeA; |
130 | vdwgridparam = fr->ljpme_c6grid; |
131 | ewclj = fr->ewaldcoeff_lj; |
132 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
133 | ewclj2 = ewclj*ewclj; |
134 | ewclj6 = ewclj2*ewclj2*ewclj2; |
135 | |
136 | sh_ewald = fr->ic->sh_ewald; |
137 | ewtab = fr->ic->tabq_coul_FDV0; |
138 | ewtabscale = fr->ic->tabq_scale; |
139 | ewtabhalfspace = 0.5/ewtabscale; |
140 | |
141 | /* Setup water-specific parameters */ |
142 | inr = nlist->iinr[0]; |
143 | iq0 = facel*charge[inr+0]; |
144 | iq1 = facel*charge[inr+1]; |
145 | iq2 = facel*charge[inr+2]; |
146 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
147 | |
148 | jq0 = charge[inr+0]; |
149 | jq1 = charge[inr+1]; |
150 | jq2 = charge[inr+2]; |
151 | vdwjidx0 = 2*vdwtype[inr+0]; |
152 | qq00 = iq0*jq0; |
153 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
154 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
155 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
156 | qq01 = iq0*jq1; |
157 | qq02 = iq0*jq2; |
158 | qq10 = iq1*jq0; |
159 | qq11 = iq1*jq1; |
160 | qq12 = iq1*jq2; |
161 | qq20 = iq2*jq0; |
162 | qq21 = iq2*jq1; |
163 | qq22 = iq2*jq2; |
164 | |
165 | outeriter = 0; |
166 | inneriter = 0; |
167 | |
168 | /* Start outer loop over neighborlists */ |
169 | for(iidx=0; iidx<nri; iidx++) |
170 | { |
171 | /* Load shift vector for this list */ |
172 | i_shift_offset = DIM3*shiftidx[iidx]; |
173 | shX = shiftvec[i_shift_offset+XX0]; |
174 | shY = shiftvec[i_shift_offset+YY1]; |
175 | shZ = shiftvec[i_shift_offset+ZZ2]; |
176 | |
177 | /* Load limits for loop over neighbors */ |
178 | j_index_start = jindex[iidx]; |
179 | j_index_end = jindex[iidx+1]; |
180 | |
181 | /* Get outer coordinate index */ |
182 | inr = iinr[iidx]; |
183 | i_coord_offset = DIM3*inr; |
184 | |
185 | /* Load i particle coords and add shift vector */ |
186 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
187 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
188 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
189 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
190 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
191 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
192 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
193 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
194 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
195 | |
196 | fix0 = 0.0; |
197 | fiy0 = 0.0; |
198 | fiz0 = 0.0; |
199 | fix1 = 0.0; |
200 | fiy1 = 0.0; |
201 | fiz1 = 0.0; |
202 | fix2 = 0.0; |
203 | fiy2 = 0.0; |
204 | fiz2 = 0.0; |
205 | |
206 | /* Reset potential sums */ |
207 | velecsum = 0.0; |
208 | vvdwsum = 0.0; |
209 | |
210 | /* Start inner kernel loop */ |
211 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
212 | { |
213 | /* Get j neighbor index, and coordinate index */ |
214 | jnr = jjnr[jidx]; |
215 | j_coord_offset = DIM3*jnr; |
216 | |
217 | /* load j atom coordinates */ |
218 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
219 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
220 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
221 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
222 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
223 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
224 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
225 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
226 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
227 | |
228 | /* Calculate displacement vector */ |
229 | dx00 = ix0 - jx0; |
230 | dy00 = iy0 - jy0; |
231 | dz00 = iz0 - jz0; |
232 | dx01 = ix0 - jx1; |
233 | dy01 = iy0 - jy1; |
234 | dz01 = iz0 - jz1; |
235 | dx02 = ix0 - jx2; |
236 | dy02 = iy0 - jy2; |
237 | dz02 = iz0 - jz2; |
238 | dx10 = ix1 - jx0; |
239 | dy10 = iy1 - jy0; |
240 | dz10 = iz1 - jz0; |
241 | dx11 = ix1 - jx1; |
242 | dy11 = iy1 - jy1; |
243 | dz11 = iz1 - jz1; |
244 | dx12 = ix1 - jx2; |
245 | dy12 = iy1 - jy2; |
246 | dz12 = iz1 - jz2; |
247 | dx20 = ix2 - jx0; |
248 | dy20 = iy2 - jy0; |
249 | dz20 = iz2 - jz0; |
250 | dx21 = ix2 - jx1; |
251 | dy21 = iy2 - jy1; |
252 | dz21 = iz2 - jz1; |
253 | dx22 = ix2 - jx2; |
254 | dy22 = iy2 - jy2; |
255 | dz22 = iz2 - jz2; |
256 | |
257 | /* Calculate squared distance and things based on it */ |
258 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
259 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
260 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
261 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
262 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
263 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
264 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
265 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
266 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
267 | |
268 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
269 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
270 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
271 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
272 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
273 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
274 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
275 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
276 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
277 | |
278 | rinvsq00 = rinv00*rinv00; |
279 | rinvsq01 = rinv01*rinv01; |
280 | rinvsq02 = rinv02*rinv02; |
281 | rinvsq10 = rinv10*rinv10; |
282 | rinvsq11 = rinv11*rinv11; |
283 | rinvsq12 = rinv12*rinv12; |
284 | rinvsq20 = rinv20*rinv20; |
285 | rinvsq21 = rinv21*rinv21; |
286 | rinvsq22 = rinv22*rinv22; |
287 | |
288 | /************************** |
289 | * CALCULATE INTERACTIONS * |
290 | **************************/ |
291 | |
292 | r00 = rsq00*rinv00; |
293 | |
294 | /* EWALD ELECTROSTATICS */ |
295 | |
296 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
297 | ewrt = r00*ewtabscale; |
298 | ewitab = ewrt; |
299 | eweps = ewrt-ewitab; |
300 | ewitab = 4*ewitab; |
301 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
302 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
303 | felec = qq00*rinv00*(rinvsq00-felec); |
304 | |
305 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
306 | ewcljrsq = ewclj2*rsq00; |
307 | exponent = exp(-ewcljrsq); |
308 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
309 | vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix; |
310 | vvdw12 = c12_00*rinvsix*rinvsix; |
311 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
312 | fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
313 | |
314 | /* Update potential sums from outer loop */ |
315 | velecsum += velec; |
316 | vvdwsum += vvdw; |
317 | |
318 | fscal = felec+fvdw; |
319 | |
320 | /* Calculate temporary vectorial force */ |
321 | tx = fscal*dx00; |
322 | ty = fscal*dy00; |
323 | tz = fscal*dz00; |
324 | |
325 | /* Update vectorial force */ |
326 | fix0 += tx; |
327 | fiy0 += ty; |
328 | fiz0 += tz; |
329 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
330 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
331 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
332 | |
333 | /************************** |
334 | * CALCULATE INTERACTIONS * |
335 | **************************/ |
336 | |
337 | r01 = rsq01*rinv01; |
338 | |
339 | /* EWALD ELECTROSTATICS */ |
340 | |
341 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
342 | ewrt = r01*ewtabscale; |
343 | ewitab = ewrt; |
344 | eweps = ewrt-ewitab; |
345 | ewitab = 4*ewitab; |
346 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
347 | velec = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
348 | felec = qq01*rinv01*(rinvsq01-felec); |
349 | |
350 | /* Update potential sums from outer loop */ |
351 | velecsum += velec; |
352 | |
353 | fscal = felec; |
354 | |
355 | /* Calculate temporary vectorial force */ |
356 | tx = fscal*dx01; |
357 | ty = fscal*dy01; |
358 | tz = fscal*dz01; |
359 | |
360 | /* Update vectorial force */ |
361 | fix0 += tx; |
362 | fiy0 += ty; |
363 | fiz0 += tz; |
364 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
365 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
366 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
367 | |
368 | /************************** |
369 | * CALCULATE INTERACTIONS * |
370 | **************************/ |
371 | |
372 | r02 = rsq02*rinv02; |
373 | |
374 | /* EWALD ELECTROSTATICS */ |
375 | |
376 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
377 | ewrt = r02*ewtabscale; |
378 | ewitab = ewrt; |
379 | eweps = ewrt-ewitab; |
380 | ewitab = 4*ewitab; |
381 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
382 | velec = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
383 | felec = qq02*rinv02*(rinvsq02-felec); |
384 | |
385 | /* Update potential sums from outer loop */ |
386 | velecsum += velec; |
387 | |
388 | fscal = felec; |
389 | |
390 | /* Calculate temporary vectorial force */ |
391 | tx = fscal*dx02; |
392 | ty = fscal*dy02; |
393 | tz = fscal*dz02; |
394 | |
395 | /* Update vectorial force */ |
396 | fix0 += tx; |
397 | fiy0 += ty; |
398 | fiz0 += tz; |
399 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
400 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
401 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
402 | |
403 | /************************** |
404 | * CALCULATE INTERACTIONS * |
405 | **************************/ |
406 | |
407 | r10 = rsq10*rinv10; |
408 | |
409 | /* EWALD ELECTROSTATICS */ |
410 | |
411 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
412 | ewrt = r10*ewtabscale; |
413 | ewitab = ewrt; |
414 | eweps = ewrt-ewitab; |
415 | ewitab = 4*ewitab; |
416 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
417 | velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
418 | felec = qq10*rinv10*(rinvsq10-felec); |
419 | |
420 | /* Update potential sums from outer loop */ |
421 | velecsum += velec; |
422 | |
423 | fscal = felec; |
424 | |
425 | /* Calculate temporary vectorial force */ |
426 | tx = fscal*dx10; |
427 | ty = fscal*dy10; |
428 | tz = fscal*dz10; |
429 | |
430 | /* Update vectorial force */ |
431 | fix1 += tx; |
432 | fiy1 += ty; |
433 | fiz1 += tz; |
434 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
435 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
436 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
437 | |
438 | /************************** |
439 | * CALCULATE INTERACTIONS * |
440 | **************************/ |
441 | |
442 | r11 = rsq11*rinv11; |
443 | |
444 | /* EWALD ELECTROSTATICS */ |
445 | |
446 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
447 | ewrt = r11*ewtabscale; |
448 | ewitab = ewrt; |
449 | eweps = ewrt-ewitab; |
450 | ewitab = 4*ewitab; |
451 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
452 | velec = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
453 | felec = qq11*rinv11*(rinvsq11-felec); |
454 | |
455 | /* Update potential sums from outer loop */ |
456 | velecsum += velec; |
457 | |
458 | fscal = felec; |
459 | |
460 | /* Calculate temporary vectorial force */ |
461 | tx = fscal*dx11; |
462 | ty = fscal*dy11; |
463 | tz = fscal*dz11; |
464 | |
465 | /* Update vectorial force */ |
466 | fix1 += tx; |
467 | fiy1 += ty; |
468 | fiz1 += tz; |
469 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
470 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
471 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
472 | |
473 | /************************** |
474 | * CALCULATE INTERACTIONS * |
475 | **************************/ |
476 | |
477 | r12 = rsq12*rinv12; |
478 | |
479 | /* EWALD ELECTROSTATICS */ |
480 | |
481 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
482 | ewrt = r12*ewtabscale; |
483 | ewitab = ewrt; |
484 | eweps = ewrt-ewitab; |
485 | ewitab = 4*ewitab; |
486 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
487 | velec = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
488 | felec = qq12*rinv12*(rinvsq12-felec); |
489 | |
490 | /* Update potential sums from outer loop */ |
491 | velecsum += velec; |
492 | |
493 | fscal = felec; |
494 | |
495 | /* Calculate temporary vectorial force */ |
496 | tx = fscal*dx12; |
497 | ty = fscal*dy12; |
498 | tz = fscal*dz12; |
499 | |
500 | /* Update vectorial force */ |
501 | fix1 += tx; |
502 | fiy1 += ty; |
503 | fiz1 += tz; |
504 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
505 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
506 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
507 | |
508 | /************************** |
509 | * CALCULATE INTERACTIONS * |
510 | **************************/ |
511 | |
512 | r20 = rsq20*rinv20; |
513 | |
514 | /* EWALD ELECTROSTATICS */ |
515 | |
516 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
517 | ewrt = r20*ewtabscale; |
518 | ewitab = ewrt; |
519 | eweps = ewrt-ewitab; |
520 | ewitab = 4*ewitab; |
521 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
522 | velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
523 | felec = qq20*rinv20*(rinvsq20-felec); |
524 | |
525 | /* Update potential sums from outer loop */ |
526 | velecsum += velec; |
527 | |
528 | fscal = felec; |
529 | |
530 | /* Calculate temporary vectorial force */ |
531 | tx = fscal*dx20; |
532 | ty = fscal*dy20; |
533 | tz = fscal*dz20; |
534 | |
535 | /* Update vectorial force */ |
536 | fix2 += tx; |
537 | fiy2 += ty; |
538 | fiz2 += tz; |
539 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
540 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
541 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
542 | |
543 | /************************** |
544 | * CALCULATE INTERACTIONS * |
545 | **************************/ |
546 | |
547 | r21 = rsq21*rinv21; |
548 | |
549 | /* EWALD ELECTROSTATICS */ |
550 | |
551 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
552 | ewrt = r21*ewtabscale; |
553 | ewitab = ewrt; |
554 | eweps = ewrt-ewitab; |
555 | ewitab = 4*ewitab; |
556 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
557 | velec = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
558 | felec = qq21*rinv21*(rinvsq21-felec); |
559 | |
560 | /* Update potential sums from outer loop */ |
561 | velecsum += velec; |
562 | |
563 | fscal = felec; |
564 | |
565 | /* Calculate temporary vectorial force */ |
566 | tx = fscal*dx21; |
567 | ty = fscal*dy21; |
568 | tz = fscal*dz21; |
569 | |
570 | /* Update vectorial force */ |
571 | fix2 += tx; |
572 | fiy2 += ty; |
573 | fiz2 += tz; |
574 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
575 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
576 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
577 | |
578 | /************************** |
579 | * CALCULATE INTERACTIONS * |
580 | **************************/ |
581 | |
582 | r22 = rsq22*rinv22; |
583 | |
584 | /* EWALD ELECTROSTATICS */ |
585 | |
586 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
587 | ewrt = r22*ewtabscale; |
588 | ewitab = ewrt; |
589 | eweps = ewrt-ewitab; |
590 | ewitab = 4*ewitab; |
591 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
592 | velec = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
593 | felec = qq22*rinv22*(rinvsq22-felec); |
594 | |
595 | /* Update potential sums from outer loop */ |
596 | velecsum += velec; |
597 | |
598 | fscal = felec; |
599 | |
600 | /* Calculate temporary vectorial force */ |
601 | tx = fscal*dx22; |
602 | ty = fscal*dy22; |
603 | tz = fscal*dz22; |
604 | |
605 | /* Update vectorial force */ |
606 | fix2 += tx; |
607 | fiy2 += ty; |
608 | fiz2 += tz; |
609 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
610 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
611 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
612 | |
613 | /* Inner loop uses 386 flops */ |
614 | } |
615 | /* End of innermost loop */ |
616 | |
617 | tx = ty = tz = 0; |
618 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
619 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
620 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
621 | tx += fix0; |
622 | ty += fiy0; |
623 | tz += fiz0; |
624 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
625 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
626 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
627 | tx += fix1; |
628 | ty += fiy1; |
629 | tz += fiz1; |
630 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
631 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
632 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
633 | tx += fix2; |
634 | ty += fiy2; |
635 | tz += fiz2; |
636 | fshift[i_shift_offset+XX0] += tx; |
637 | fshift[i_shift_offset+YY1] += ty; |
638 | fshift[i_shift_offset+ZZ2] += tz; |
639 | |
640 | ggid = gid[iidx]; |
641 | /* Update potential energies */ |
642 | kernel_data->energygrp_elec[ggid] += velecsum; |
643 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
644 | |
645 | /* Increment number of inner iterations */ |
646 | inneriter += j_index_end - j_index_start; |
647 | |
648 | /* Outer loop uses 32 flops */ |
649 | } |
650 | |
651 | /* Increment number of outer iterations */ |
652 | outeriter += nri; |
653 | |
654 | /* Update outer/inner flops */ |
655 | |
656 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*386)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*386; |
657 | } |
658 | /* |
659 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_c |
660 | * Electrostatics interaction: Ewald |
661 | * VdW interaction: LJEwald |
662 | * Geometry: Water3-Water3 |
663 | * Calculate force/pot: Force |
664 | */ |
665 | void |
666 | nb_kernel_ElecEw_VdwLJEw_GeomW3W3_F_c |
667 | (t_nblist * gmx_restrict__restrict nlist, |
668 | rvec * gmx_restrict__restrict xx, |
669 | rvec * gmx_restrict__restrict ff, |
670 | t_forcerec * gmx_restrict__restrict fr, |
671 | t_mdatoms * gmx_restrict__restrict mdatoms, |
672 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
673 | t_nrnb * gmx_restrict__restrict nrnb) |
674 | { |
675 | int i_shift_offset,i_coord_offset,j_coord_offset; |
676 | int j_index_start,j_index_end; |
677 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
678 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
679 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
680 | real *shiftvec,*fshift,*x,*f; |
681 | int vdwioffset0; |
682 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
683 | int vdwioffset1; |
684 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
685 | int vdwioffset2; |
686 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
687 | int vdwjidx0; |
688 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
689 | int vdwjidx1; |
690 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
691 | int vdwjidx2; |
692 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
693 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
694 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
695 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
696 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
697 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
698 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
699 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
700 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
701 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
702 | real velec,felec,velecsum,facel,crf,krf,krf2; |
703 | real *charge; |
704 | int nvdwtype; |
705 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
706 | int *vdwtype; |
707 | real *vdwparam; |
708 | real c6grid_00; |
709 | real c6grid_01; |
710 | real c6grid_02; |
711 | real c6grid_10; |
712 | real c6grid_11; |
713 | real c6grid_12; |
714 | real c6grid_20; |
715 | real c6grid_21; |
716 | real c6grid_22; |
717 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
718 | real *vdwgridparam; |
719 | int ewitab; |
720 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
721 | real *ewtab; |
722 | |
723 | x = xx[0]; |
724 | f = ff[0]; |
725 | |
726 | nri = nlist->nri; |
727 | iinr = nlist->iinr; |
728 | jindex = nlist->jindex; |
729 | jjnr = nlist->jjnr; |
730 | shiftidx = nlist->shift; |
731 | gid = nlist->gid; |
Value stored to 'gid' is never read | |
732 | shiftvec = fr->shift_vec[0]; |
733 | fshift = fr->fshift[0]; |
734 | facel = fr->epsfac; |
735 | charge = mdatoms->chargeA; |
736 | nvdwtype = fr->ntype; |
737 | vdwparam = fr->nbfp; |
738 | vdwtype = mdatoms->typeA; |
739 | vdwgridparam = fr->ljpme_c6grid; |
740 | ewclj = fr->ewaldcoeff_lj; |
741 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
742 | ewclj2 = ewclj*ewclj; |
743 | ewclj6 = ewclj2*ewclj2*ewclj2; |
744 | |
745 | sh_ewald = fr->ic->sh_ewald; |
746 | ewtab = fr->ic->tabq_coul_F; |
747 | ewtabscale = fr->ic->tabq_scale; |
748 | ewtabhalfspace = 0.5/ewtabscale; |
749 | |
750 | /* Setup water-specific parameters */ |
751 | inr = nlist->iinr[0]; |
752 | iq0 = facel*charge[inr+0]; |
753 | iq1 = facel*charge[inr+1]; |
754 | iq2 = facel*charge[inr+2]; |
755 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
756 | |
757 | jq0 = charge[inr+0]; |
758 | jq1 = charge[inr+1]; |
759 | jq2 = charge[inr+2]; |
760 | vdwjidx0 = 2*vdwtype[inr+0]; |
761 | qq00 = iq0*jq0; |
762 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
763 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
764 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
765 | qq01 = iq0*jq1; |
766 | qq02 = iq0*jq2; |
767 | qq10 = iq1*jq0; |
768 | qq11 = iq1*jq1; |
769 | qq12 = iq1*jq2; |
770 | qq20 = iq2*jq0; |
771 | qq21 = iq2*jq1; |
772 | qq22 = iq2*jq2; |
773 | |
774 | outeriter = 0; |
775 | inneriter = 0; |
776 | |
777 | /* Start outer loop over neighborlists */ |
778 | for(iidx=0; iidx<nri; iidx++) |
779 | { |
780 | /* Load shift vector for this list */ |
781 | i_shift_offset = DIM3*shiftidx[iidx]; |
782 | shX = shiftvec[i_shift_offset+XX0]; |
783 | shY = shiftvec[i_shift_offset+YY1]; |
784 | shZ = shiftvec[i_shift_offset+ZZ2]; |
785 | |
786 | /* Load limits for loop over neighbors */ |
787 | j_index_start = jindex[iidx]; |
788 | j_index_end = jindex[iidx+1]; |
789 | |
790 | /* Get outer coordinate index */ |
791 | inr = iinr[iidx]; |
792 | i_coord_offset = DIM3*inr; |
793 | |
794 | /* Load i particle coords and add shift vector */ |
795 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
796 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
797 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
798 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
799 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
800 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
801 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
802 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
803 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
804 | |
805 | fix0 = 0.0; |
806 | fiy0 = 0.0; |
807 | fiz0 = 0.0; |
808 | fix1 = 0.0; |
809 | fiy1 = 0.0; |
810 | fiz1 = 0.0; |
811 | fix2 = 0.0; |
812 | fiy2 = 0.0; |
813 | fiz2 = 0.0; |
814 | |
815 | /* Start inner kernel loop */ |
816 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
817 | { |
818 | /* Get j neighbor index, and coordinate index */ |
819 | jnr = jjnr[jidx]; |
820 | j_coord_offset = DIM3*jnr; |
821 | |
822 | /* load j atom coordinates */ |
823 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
824 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
825 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
826 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
827 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
828 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
829 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
830 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
831 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
832 | |
833 | /* Calculate displacement vector */ |
834 | dx00 = ix0 - jx0; |
835 | dy00 = iy0 - jy0; |
836 | dz00 = iz0 - jz0; |
837 | dx01 = ix0 - jx1; |
838 | dy01 = iy0 - jy1; |
839 | dz01 = iz0 - jz1; |
840 | dx02 = ix0 - jx2; |
841 | dy02 = iy0 - jy2; |
842 | dz02 = iz0 - jz2; |
843 | dx10 = ix1 - jx0; |
844 | dy10 = iy1 - jy0; |
845 | dz10 = iz1 - jz0; |
846 | dx11 = ix1 - jx1; |
847 | dy11 = iy1 - jy1; |
848 | dz11 = iz1 - jz1; |
849 | dx12 = ix1 - jx2; |
850 | dy12 = iy1 - jy2; |
851 | dz12 = iz1 - jz2; |
852 | dx20 = ix2 - jx0; |
853 | dy20 = iy2 - jy0; |
854 | dz20 = iz2 - jz0; |
855 | dx21 = ix2 - jx1; |
856 | dy21 = iy2 - jy1; |
857 | dz21 = iz2 - jz1; |
858 | dx22 = ix2 - jx2; |
859 | dy22 = iy2 - jy2; |
860 | dz22 = iz2 - jz2; |
861 | |
862 | /* Calculate squared distance and things based on it */ |
863 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
864 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
865 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
866 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
867 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
868 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
869 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
870 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
871 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
872 | |
873 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
874 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
875 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
876 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
877 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
878 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
879 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
880 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
881 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
882 | |
883 | rinvsq00 = rinv00*rinv00; |
884 | rinvsq01 = rinv01*rinv01; |
885 | rinvsq02 = rinv02*rinv02; |
886 | rinvsq10 = rinv10*rinv10; |
887 | rinvsq11 = rinv11*rinv11; |
888 | rinvsq12 = rinv12*rinv12; |
889 | rinvsq20 = rinv20*rinv20; |
890 | rinvsq21 = rinv21*rinv21; |
891 | rinvsq22 = rinv22*rinv22; |
892 | |
893 | /************************** |
894 | * CALCULATE INTERACTIONS * |
895 | **************************/ |
896 | |
897 | r00 = rsq00*rinv00; |
898 | |
899 | /* EWALD ELECTROSTATICS */ |
900 | |
901 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
902 | ewrt = r00*ewtabscale; |
903 | ewitab = ewrt; |
904 | eweps = ewrt-ewitab; |
905 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
906 | felec = qq00*rinv00*(rinvsq00-felec); |
907 | |
908 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
909 | ewcljrsq = ewclj2*rsq00; |
910 | exponent = exp(-ewcljrsq); |
911 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
912 | fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
913 | |
914 | fscal = felec+fvdw; |
915 | |
916 | /* Calculate temporary vectorial force */ |
917 | tx = fscal*dx00; |
918 | ty = fscal*dy00; |
919 | tz = fscal*dz00; |
920 | |
921 | /* Update vectorial force */ |
922 | fix0 += tx; |
923 | fiy0 += ty; |
924 | fiz0 += tz; |
925 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
926 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
927 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
928 | |
929 | /************************** |
930 | * CALCULATE INTERACTIONS * |
931 | **************************/ |
932 | |
933 | r01 = rsq01*rinv01; |
934 | |
935 | /* EWALD ELECTROSTATICS */ |
936 | |
937 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
938 | ewrt = r01*ewtabscale; |
939 | ewitab = ewrt; |
940 | eweps = ewrt-ewitab; |
941 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
942 | felec = qq01*rinv01*(rinvsq01-felec); |
943 | |
944 | fscal = felec; |
945 | |
946 | /* Calculate temporary vectorial force */ |
947 | tx = fscal*dx01; |
948 | ty = fscal*dy01; |
949 | tz = fscal*dz01; |
950 | |
951 | /* Update vectorial force */ |
952 | fix0 += tx; |
953 | fiy0 += ty; |
954 | fiz0 += tz; |
955 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
956 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
957 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
958 | |
959 | /************************** |
960 | * CALCULATE INTERACTIONS * |
961 | **************************/ |
962 | |
963 | r02 = rsq02*rinv02; |
964 | |
965 | /* EWALD ELECTROSTATICS */ |
966 | |
967 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
968 | ewrt = r02*ewtabscale; |
969 | ewitab = ewrt; |
970 | eweps = ewrt-ewitab; |
971 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
972 | felec = qq02*rinv02*(rinvsq02-felec); |
973 | |
974 | fscal = felec; |
975 | |
976 | /* Calculate temporary vectorial force */ |
977 | tx = fscal*dx02; |
978 | ty = fscal*dy02; |
979 | tz = fscal*dz02; |
980 | |
981 | /* Update vectorial force */ |
982 | fix0 += tx; |
983 | fiy0 += ty; |
984 | fiz0 += tz; |
985 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
986 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
987 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
988 | |
989 | /************************** |
990 | * CALCULATE INTERACTIONS * |
991 | **************************/ |
992 | |
993 | r10 = rsq10*rinv10; |
994 | |
995 | /* EWALD ELECTROSTATICS */ |
996 | |
997 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
998 | ewrt = r10*ewtabscale; |
999 | ewitab = ewrt; |
1000 | eweps = ewrt-ewitab; |
1001 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1002 | felec = qq10*rinv10*(rinvsq10-felec); |
1003 | |
1004 | fscal = felec; |
1005 | |
1006 | /* Calculate temporary vectorial force */ |
1007 | tx = fscal*dx10; |
1008 | ty = fscal*dy10; |
1009 | tz = fscal*dz10; |
1010 | |
1011 | /* Update vectorial force */ |
1012 | fix1 += tx; |
1013 | fiy1 += ty; |
1014 | fiz1 += tz; |
1015 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1016 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1017 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1018 | |
1019 | /************************** |
1020 | * CALCULATE INTERACTIONS * |
1021 | **************************/ |
1022 | |
1023 | r11 = rsq11*rinv11; |
1024 | |
1025 | /* EWALD ELECTROSTATICS */ |
1026 | |
1027 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1028 | ewrt = r11*ewtabscale; |
1029 | ewitab = ewrt; |
1030 | eweps = ewrt-ewitab; |
1031 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1032 | felec = qq11*rinv11*(rinvsq11-felec); |
1033 | |
1034 | fscal = felec; |
1035 | |
1036 | /* Calculate temporary vectorial force */ |
1037 | tx = fscal*dx11; |
1038 | ty = fscal*dy11; |
1039 | tz = fscal*dz11; |
1040 | |
1041 | /* Update vectorial force */ |
1042 | fix1 += tx; |
1043 | fiy1 += ty; |
1044 | fiz1 += tz; |
1045 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1046 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1047 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1048 | |
1049 | /************************** |
1050 | * CALCULATE INTERACTIONS * |
1051 | **************************/ |
1052 | |
1053 | r12 = rsq12*rinv12; |
1054 | |
1055 | /* EWALD ELECTROSTATICS */ |
1056 | |
1057 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1058 | ewrt = r12*ewtabscale; |
1059 | ewitab = ewrt; |
1060 | eweps = ewrt-ewitab; |
1061 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1062 | felec = qq12*rinv12*(rinvsq12-felec); |
1063 | |
1064 | fscal = felec; |
1065 | |
1066 | /* Calculate temporary vectorial force */ |
1067 | tx = fscal*dx12; |
1068 | ty = fscal*dy12; |
1069 | tz = fscal*dz12; |
1070 | |
1071 | /* Update vectorial force */ |
1072 | fix1 += tx; |
1073 | fiy1 += ty; |
1074 | fiz1 += tz; |
1075 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1076 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1077 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1078 | |
1079 | /************************** |
1080 | * CALCULATE INTERACTIONS * |
1081 | **************************/ |
1082 | |
1083 | r20 = rsq20*rinv20; |
1084 | |
1085 | /* EWALD ELECTROSTATICS */ |
1086 | |
1087 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1088 | ewrt = r20*ewtabscale; |
1089 | ewitab = ewrt; |
1090 | eweps = ewrt-ewitab; |
1091 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1092 | felec = qq20*rinv20*(rinvsq20-felec); |
1093 | |
1094 | fscal = felec; |
1095 | |
1096 | /* Calculate temporary vectorial force */ |
1097 | tx = fscal*dx20; |
1098 | ty = fscal*dy20; |
1099 | tz = fscal*dz20; |
1100 | |
1101 | /* Update vectorial force */ |
1102 | fix2 += tx; |
1103 | fiy2 += ty; |
1104 | fiz2 += tz; |
1105 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1106 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1107 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1108 | |
1109 | /************************** |
1110 | * CALCULATE INTERACTIONS * |
1111 | **************************/ |
1112 | |
1113 | r21 = rsq21*rinv21; |
1114 | |
1115 | /* EWALD ELECTROSTATICS */ |
1116 | |
1117 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1118 | ewrt = r21*ewtabscale; |
1119 | ewitab = ewrt; |
1120 | eweps = ewrt-ewitab; |
1121 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1122 | felec = qq21*rinv21*(rinvsq21-felec); |
1123 | |
1124 | fscal = felec; |
1125 | |
1126 | /* Calculate temporary vectorial force */ |
1127 | tx = fscal*dx21; |
1128 | ty = fscal*dy21; |
1129 | tz = fscal*dz21; |
1130 | |
1131 | /* Update vectorial force */ |
1132 | fix2 += tx; |
1133 | fiy2 += ty; |
1134 | fiz2 += tz; |
1135 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1136 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1137 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1138 | |
1139 | /************************** |
1140 | * CALCULATE INTERACTIONS * |
1141 | **************************/ |
1142 | |
1143 | r22 = rsq22*rinv22; |
1144 | |
1145 | /* EWALD ELECTROSTATICS */ |
1146 | |
1147 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1148 | ewrt = r22*ewtabscale; |
1149 | ewitab = ewrt; |
1150 | eweps = ewrt-ewitab; |
1151 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1152 | felec = qq22*rinv22*(rinvsq22-felec); |
1153 | |
1154 | fscal = felec; |
1155 | |
1156 | /* Calculate temporary vectorial force */ |
1157 | tx = fscal*dx22; |
1158 | ty = fscal*dy22; |
1159 | tz = fscal*dz22; |
1160 | |
1161 | /* Update vectorial force */ |
1162 | fix2 += tx; |
1163 | fiy2 += ty; |
1164 | fiz2 += tz; |
1165 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1166 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1167 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1168 | |
1169 | /* Inner loop uses 318 flops */ |
1170 | } |
1171 | /* End of innermost loop */ |
1172 | |
1173 | tx = ty = tz = 0; |
1174 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1175 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1176 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1177 | tx += fix0; |
1178 | ty += fiy0; |
1179 | tz += fiz0; |
1180 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1181 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1182 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1183 | tx += fix1; |
1184 | ty += fiy1; |
1185 | tz += fiz1; |
1186 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1187 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1188 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1189 | tx += fix2; |
1190 | ty += fiy2; |
1191 | tz += fiz2; |
1192 | fshift[i_shift_offset+XX0] += tx; |
1193 | fshift[i_shift_offset+YY1] += ty; |
1194 | fshift[i_shift_offset+ZZ2] += tz; |
1195 | |
1196 | /* Increment number of inner iterations */ |
1197 | inneriter += j_index_end - j_index_start; |
1198 | |
1199 | /* Outer loop uses 30 flops */ |
1200 | } |
1201 | |
1202 | /* Increment number of outer iterations */ |
1203 | outeriter += nri; |
1204 | |
1205 | /* Update outer/inner flops */ |
1206 | |
1207 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*318)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*30 + inneriter *318; |
1208 | } |