File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJ_GeomW4W4_c.c |
Location: | line 125, 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, |
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 | * |
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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_VdwLJ_GeomW4W4_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Water4-Water4 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEw_VdwLJ_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 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 | int vdwjidx1; |
83 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
84 | int vdwjidx2; |
85 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
86 | int vdwjidx3; |
87 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
88 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
89 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
90 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
91 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
92 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
93 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
94 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
95 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
96 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
97 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
98 | real velec,felec,velecsum,facel,crf,krf,krf2; |
99 | real *charge; |
100 | int nvdwtype; |
101 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
102 | int *vdwtype; |
103 | real *vdwparam; |
104 | int ewitab; |
105 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
106 | real *ewtab; |
107 | |
108 | x = xx[0]; |
109 | f = ff[0]; |
110 | |
111 | nri = nlist->nri; |
112 | iinr = nlist->iinr; |
113 | jindex = nlist->jindex; |
114 | jjnr = nlist->jjnr; |
115 | shiftidx = nlist->shift; |
116 | gid = nlist->gid; |
117 | shiftvec = fr->shift_vec[0]; |
118 | fshift = fr->fshift[0]; |
119 | facel = fr->epsfac; |
120 | charge = mdatoms->chargeA; |
121 | nvdwtype = fr->ntype; |
122 | vdwparam = fr->nbfp; |
123 | vdwtype = mdatoms->typeA; |
124 | |
125 | sh_ewald = fr->ic->sh_ewald; |
Value stored to 'sh_ewald' is never read | |
126 | ewtab = fr->ic->tabq_coul_FDV0; |
127 | ewtabscale = fr->ic->tabq_scale; |
128 | ewtabhalfspace = 0.5/ewtabscale; |
129 | |
130 | /* Setup water-specific parameters */ |
131 | inr = nlist->iinr[0]; |
132 | iq1 = facel*charge[inr+1]; |
133 | iq2 = facel*charge[inr+2]; |
134 | iq3 = facel*charge[inr+3]; |
135 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
136 | |
137 | jq1 = charge[inr+1]; |
138 | jq2 = charge[inr+2]; |
139 | jq3 = charge[inr+3]; |
140 | vdwjidx0 = 2*vdwtype[inr+0]; |
141 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
142 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
143 | qq11 = iq1*jq1; |
144 | qq12 = iq1*jq2; |
145 | qq13 = iq1*jq3; |
146 | qq21 = iq2*jq1; |
147 | qq22 = iq2*jq2; |
148 | qq23 = iq2*jq3; |
149 | qq31 = iq3*jq1; |
150 | qq32 = iq3*jq2; |
151 | qq33 = iq3*jq3; |
152 | |
153 | outeriter = 0; |
154 | inneriter = 0; |
155 | |
156 | /* Start outer loop over neighborlists */ |
157 | for(iidx=0; iidx<nri; iidx++) |
158 | { |
159 | /* Load shift vector for this list */ |
160 | i_shift_offset = DIM3*shiftidx[iidx]; |
161 | shX = shiftvec[i_shift_offset+XX0]; |
162 | shY = shiftvec[i_shift_offset+YY1]; |
163 | shZ = shiftvec[i_shift_offset+ZZ2]; |
164 | |
165 | /* Load limits for loop over neighbors */ |
166 | j_index_start = jindex[iidx]; |
167 | j_index_end = jindex[iidx+1]; |
168 | |
169 | /* Get outer coordinate index */ |
170 | inr = iinr[iidx]; |
171 | i_coord_offset = DIM3*inr; |
172 | |
173 | /* Load i particle coords and add shift vector */ |
174 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
175 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
176 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
177 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
178 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
179 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
180 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
181 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
182 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
183 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
184 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
185 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
186 | |
187 | fix0 = 0.0; |
188 | fiy0 = 0.0; |
189 | fiz0 = 0.0; |
190 | fix1 = 0.0; |
191 | fiy1 = 0.0; |
192 | fiz1 = 0.0; |
193 | fix2 = 0.0; |
194 | fiy2 = 0.0; |
195 | fiz2 = 0.0; |
196 | fix3 = 0.0; |
197 | fiy3 = 0.0; |
198 | fiz3 = 0.0; |
199 | |
200 | /* Reset potential sums */ |
201 | velecsum = 0.0; |
202 | vvdwsum = 0.0; |
203 | |
204 | /* Start inner kernel loop */ |
205 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
206 | { |
207 | /* Get j neighbor index, and coordinate index */ |
208 | jnr = jjnr[jidx]; |
209 | j_coord_offset = DIM3*jnr; |
210 | |
211 | /* load j atom coordinates */ |
212 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
213 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
214 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
215 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
216 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
217 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
218 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
219 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
220 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
221 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
222 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
223 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
224 | |
225 | /* Calculate displacement vector */ |
226 | dx00 = ix0 - jx0; |
227 | dy00 = iy0 - jy0; |
228 | dz00 = iz0 - jz0; |
229 | dx11 = ix1 - jx1; |
230 | dy11 = iy1 - jy1; |
231 | dz11 = iz1 - jz1; |
232 | dx12 = ix1 - jx2; |
233 | dy12 = iy1 - jy2; |
234 | dz12 = iz1 - jz2; |
235 | dx13 = ix1 - jx3; |
236 | dy13 = iy1 - jy3; |
237 | dz13 = iz1 - jz3; |
238 | dx21 = ix2 - jx1; |
239 | dy21 = iy2 - jy1; |
240 | dz21 = iz2 - jz1; |
241 | dx22 = ix2 - jx2; |
242 | dy22 = iy2 - jy2; |
243 | dz22 = iz2 - jz2; |
244 | dx23 = ix2 - jx3; |
245 | dy23 = iy2 - jy3; |
246 | dz23 = iz2 - jz3; |
247 | dx31 = ix3 - jx1; |
248 | dy31 = iy3 - jy1; |
249 | dz31 = iz3 - jz1; |
250 | dx32 = ix3 - jx2; |
251 | dy32 = iy3 - jy2; |
252 | dz32 = iz3 - jz2; |
253 | dx33 = ix3 - jx3; |
254 | dy33 = iy3 - jy3; |
255 | dz33 = iz3 - jz3; |
256 | |
257 | /* Calculate squared distance and things based on it */ |
258 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
259 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
260 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
261 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
262 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
263 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
264 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
265 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
266 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
267 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
268 | |
269 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
270 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
271 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
272 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
273 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
274 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
275 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
276 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
277 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
278 | |
279 | rinvsq00 = 1.0/rsq00; |
280 | rinvsq11 = rinv11*rinv11; |
281 | rinvsq12 = rinv12*rinv12; |
282 | rinvsq13 = rinv13*rinv13; |
283 | rinvsq21 = rinv21*rinv21; |
284 | rinvsq22 = rinv22*rinv22; |
285 | rinvsq23 = rinv23*rinv23; |
286 | rinvsq31 = rinv31*rinv31; |
287 | rinvsq32 = rinv32*rinv32; |
288 | rinvsq33 = rinv33*rinv33; |
289 | |
290 | /************************** |
291 | * CALCULATE INTERACTIONS * |
292 | **************************/ |
293 | |
294 | /* LENNARD-JONES DISPERSION/REPULSION */ |
295 | |
296 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
297 | vvdw6 = c6_00*rinvsix; |
298 | vvdw12 = c12_00*rinvsix*rinvsix; |
299 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
300 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
301 | |
302 | /* Update potential sums from outer loop */ |
303 | vvdwsum += vvdw; |
304 | |
305 | fscal = fvdw; |
306 | |
307 | /* Calculate temporary vectorial force */ |
308 | tx = fscal*dx00; |
309 | ty = fscal*dy00; |
310 | tz = fscal*dz00; |
311 | |
312 | /* Update vectorial force */ |
313 | fix0 += tx; |
314 | fiy0 += ty; |
315 | fiz0 += tz; |
316 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
317 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
318 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
319 | |
320 | /************************** |
321 | * CALCULATE INTERACTIONS * |
322 | **************************/ |
323 | |
324 | r11 = rsq11*rinv11; |
325 | |
326 | /* EWALD ELECTROSTATICS */ |
327 | |
328 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
329 | ewrt = r11*ewtabscale; |
330 | ewitab = ewrt; |
331 | eweps = ewrt-ewitab; |
332 | ewitab = 4*ewitab; |
333 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
334 | velec = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
335 | felec = qq11*rinv11*(rinvsq11-felec); |
336 | |
337 | /* Update potential sums from outer loop */ |
338 | velecsum += velec; |
339 | |
340 | fscal = felec; |
341 | |
342 | /* Calculate temporary vectorial force */ |
343 | tx = fscal*dx11; |
344 | ty = fscal*dy11; |
345 | tz = fscal*dz11; |
346 | |
347 | /* Update vectorial force */ |
348 | fix1 += tx; |
349 | fiy1 += ty; |
350 | fiz1 += tz; |
351 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
352 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
353 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
354 | |
355 | /************************** |
356 | * CALCULATE INTERACTIONS * |
357 | **************************/ |
358 | |
359 | r12 = rsq12*rinv12; |
360 | |
361 | /* EWALD ELECTROSTATICS */ |
362 | |
363 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
364 | ewrt = r12*ewtabscale; |
365 | ewitab = ewrt; |
366 | eweps = ewrt-ewitab; |
367 | ewitab = 4*ewitab; |
368 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
369 | velec = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
370 | felec = qq12*rinv12*(rinvsq12-felec); |
371 | |
372 | /* Update potential sums from outer loop */ |
373 | velecsum += velec; |
374 | |
375 | fscal = felec; |
376 | |
377 | /* Calculate temporary vectorial force */ |
378 | tx = fscal*dx12; |
379 | ty = fscal*dy12; |
380 | tz = fscal*dz12; |
381 | |
382 | /* Update vectorial force */ |
383 | fix1 += tx; |
384 | fiy1 += ty; |
385 | fiz1 += tz; |
386 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
387 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
388 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
389 | |
390 | /************************** |
391 | * CALCULATE INTERACTIONS * |
392 | **************************/ |
393 | |
394 | r13 = rsq13*rinv13; |
395 | |
396 | /* EWALD ELECTROSTATICS */ |
397 | |
398 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
399 | ewrt = r13*ewtabscale; |
400 | ewitab = ewrt; |
401 | eweps = ewrt-ewitab; |
402 | ewitab = 4*ewitab; |
403 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
404 | velec = qq13*(rinv13-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
405 | felec = qq13*rinv13*(rinvsq13-felec); |
406 | |
407 | /* Update potential sums from outer loop */ |
408 | velecsum += velec; |
409 | |
410 | fscal = felec; |
411 | |
412 | /* Calculate temporary vectorial force */ |
413 | tx = fscal*dx13; |
414 | ty = fscal*dy13; |
415 | tz = fscal*dz13; |
416 | |
417 | /* Update vectorial force */ |
418 | fix1 += tx; |
419 | fiy1 += ty; |
420 | fiz1 += tz; |
421 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
422 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
423 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
424 | |
425 | /************************** |
426 | * CALCULATE INTERACTIONS * |
427 | **************************/ |
428 | |
429 | r21 = rsq21*rinv21; |
430 | |
431 | /* EWALD ELECTROSTATICS */ |
432 | |
433 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
434 | ewrt = r21*ewtabscale; |
435 | ewitab = ewrt; |
436 | eweps = ewrt-ewitab; |
437 | ewitab = 4*ewitab; |
438 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
439 | velec = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
440 | felec = qq21*rinv21*(rinvsq21-felec); |
441 | |
442 | /* Update potential sums from outer loop */ |
443 | velecsum += velec; |
444 | |
445 | fscal = felec; |
446 | |
447 | /* Calculate temporary vectorial force */ |
448 | tx = fscal*dx21; |
449 | ty = fscal*dy21; |
450 | tz = fscal*dz21; |
451 | |
452 | /* Update vectorial force */ |
453 | fix2 += tx; |
454 | fiy2 += ty; |
455 | fiz2 += tz; |
456 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
457 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
458 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
459 | |
460 | /************************** |
461 | * CALCULATE INTERACTIONS * |
462 | **************************/ |
463 | |
464 | r22 = rsq22*rinv22; |
465 | |
466 | /* EWALD ELECTROSTATICS */ |
467 | |
468 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
469 | ewrt = r22*ewtabscale; |
470 | ewitab = ewrt; |
471 | eweps = ewrt-ewitab; |
472 | ewitab = 4*ewitab; |
473 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
474 | velec = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
475 | felec = qq22*rinv22*(rinvsq22-felec); |
476 | |
477 | /* Update potential sums from outer loop */ |
478 | velecsum += velec; |
479 | |
480 | fscal = felec; |
481 | |
482 | /* Calculate temporary vectorial force */ |
483 | tx = fscal*dx22; |
484 | ty = fscal*dy22; |
485 | tz = fscal*dz22; |
486 | |
487 | /* Update vectorial force */ |
488 | fix2 += tx; |
489 | fiy2 += ty; |
490 | fiz2 += tz; |
491 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
492 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
493 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
494 | |
495 | /************************** |
496 | * CALCULATE INTERACTIONS * |
497 | **************************/ |
498 | |
499 | r23 = rsq23*rinv23; |
500 | |
501 | /* EWALD ELECTROSTATICS */ |
502 | |
503 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
504 | ewrt = r23*ewtabscale; |
505 | ewitab = ewrt; |
506 | eweps = ewrt-ewitab; |
507 | ewitab = 4*ewitab; |
508 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
509 | velec = qq23*(rinv23-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
510 | felec = qq23*rinv23*(rinvsq23-felec); |
511 | |
512 | /* Update potential sums from outer loop */ |
513 | velecsum += velec; |
514 | |
515 | fscal = felec; |
516 | |
517 | /* Calculate temporary vectorial force */ |
518 | tx = fscal*dx23; |
519 | ty = fscal*dy23; |
520 | tz = fscal*dz23; |
521 | |
522 | /* Update vectorial force */ |
523 | fix2 += tx; |
524 | fiy2 += ty; |
525 | fiz2 += tz; |
526 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
527 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
528 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
529 | |
530 | /************************** |
531 | * CALCULATE INTERACTIONS * |
532 | **************************/ |
533 | |
534 | r31 = rsq31*rinv31; |
535 | |
536 | /* EWALD ELECTROSTATICS */ |
537 | |
538 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
539 | ewrt = r31*ewtabscale; |
540 | ewitab = ewrt; |
541 | eweps = ewrt-ewitab; |
542 | ewitab = 4*ewitab; |
543 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
544 | velec = qq31*(rinv31-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
545 | felec = qq31*rinv31*(rinvsq31-felec); |
546 | |
547 | /* Update potential sums from outer loop */ |
548 | velecsum += velec; |
549 | |
550 | fscal = felec; |
551 | |
552 | /* Calculate temporary vectorial force */ |
553 | tx = fscal*dx31; |
554 | ty = fscal*dy31; |
555 | tz = fscal*dz31; |
556 | |
557 | /* Update vectorial force */ |
558 | fix3 += tx; |
559 | fiy3 += ty; |
560 | fiz3 += tz; |
561 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
562 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
563 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
564 | |
565 | /************************** |
566 | * CALCULATE INTERACTIONS * |
567 | **************************/ |
568 | |
569 | r32 = rsq32*rinv32; |
570 | |
571 | /* EWALD ELECTROSTATICS */ |
572 | |
573 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
574 | ewrt = r32*ewtabscale; |
575 | ewitab = ewrt; |
576 | eweps = ewrt-ewitab; |
577 | ewitab = 4*ewitab; |
578 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
579 | velec = qq32*(rinv32-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
580 | felec = qq32*rinv32*(rinvsq32-felec); |
581 | |
582 | /* Update potential sums from outer loop */ |
583 | velecsum += velec; |
584 | |
585 | fscal = felec; |
586 | |
587 | /* Calculate temporary vectorial force */ |
588 | tx = fscal*dx32; |
589 | ty = fscal*dy32; |
590 | tz = fscal*dz32; |
591 | |
592 | /* Update vectorial force */ |
593 | fix3 += tx; |
594 | fiy3 += ty; |
595 | fiz3 += tz; |
596 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
597 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
598 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
599 | |
600 | /************************** |
601 | * CALCULATE INTERACTIONS * |
602 | **************************/ |
603 | |
604 | r33 = rsq33*rinv33; |
605 | |
606 | /* EWALD ELECTROSTATICS */ |
607 | |
608 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
609 | ewrt = r33*ewtabscale; |
610 | ewitab = ewrt; |
611 | eweps = ewrt-ewitab; |
612 | ewitab = 4*ewitab; |
613 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
614 | velec = qq33*(rinv33-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
615 | felec = qq33*rinv33*(rinvsq33-felec); |
616 | |
617 | /* Update potential sums from outer loop */ |
618 | velecsum += velec; |
619 | |
620 | fscal = felec; |
621 | |
622 | /* Calculate temporary vectorial force */ |
623 | tx = fscal*dx33; |
624 | ty = fscal*dy33; |
625 | tz = fscal*dz33; |
626 | |
627 | /* Update vectorial force */ |
628 | fix3 += tx; |
629 | fiy3 += ty; |
630 | fiz3 += tz; |
631 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
632 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
633 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
634 | |
635 | /* Inner loop uses 392 flops */ |
636 | } |
637 | /* End of innermost loop */ |
638 | |
639 | tx = ty = tz = 0; |
640 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
641 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
642 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
643 | tx += fix0; |
644 | ty += fiy0; |
645 | tz += fiz0; |
646 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
647 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
648 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
649 | tx += fix1; |
650 | ty += fiy1; |
651 | tz += fiz1; |
652 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
653 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
654 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
655 | tx += fix2; |
656 | ty += fiy2; |
657 | tz += fiz2; |
658 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
659 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
660 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
661 | tx += fix3; |
662 | ty += fiy3; |
663 | tz += fiz3; |
664 | fshift[i_shift_offset+XX0] += tx; |
665 | fshift[i_shift_offset+YY1] += ty; |
666 | fshift[i_shift_offset+ZZ2] += tz; |
667 | |
668 | ggid = gid[iidx]; |
669 | /* Update potential energies */ |
670 | kernel_data->energygrp_elec[ggid] += velecsum; |
671 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
672 | |
673 | /* Increment number of inner iterations */ |
674 | inneriter += j_index_end - j_index_start; |
675 | |
676 | /* Outer loop uses 41 flops */ |
677 | } |
678 | |
679 | /* Increment number of outer iterations */ |
680 | outeriter += nri; |
681 | |
682 | /* Update outer/inner flops */ |
683 | |
684 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*392)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*41 + inneriter*392; |
685 | } |
686 | /* |
687 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_c |
688 | * Electrostatics interaction: Ewald |
689 | * VdW interaction: LennardJones |
690 | * Geometry: Water4-Water4 |
691 | * Calculate force/pot: Force |
692 | */ |
693 | void |
694 | nb_kernel_ElecEw_VdwLJ_GeomW4W4_F_c |
695 | (t_nblist * gmx_restrict__restrict nlist, |
696 | rvec * gmx_restrict__restrict xx, |
697 | rvec * gmx_restrict__restrict ff, |
698 | t_forcerec * gmx_restrict__restrict fr, |
699 | t_mdatoms * gmx_restrict__restrict mdatoms, |
700 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
701 | t_nrnb * gmx_restrict__restrict nrnb) |
702 | { |
703 | int i_shift_offset,i_coord_offset,j_coord_offset; |
704 | int j_index_start,j_index_end; |
705 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
706 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
707 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
708 | real *shiftvec,*fshift,*x,*f; |
709 | int vdwioffset0; |
710 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
711 | int vdwioffset1; |
712 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
713 | int vdwioffset2; |
714 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
715 | int vdwioffset3; |
716 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
717 | int vdwjidx0; |
718 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
719 | int vdwjidx1; |
720 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
721 | int vdwjidx2; |
722 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
723 | int vdwjidx3; |
724 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
725 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
726 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
727 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
728 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
729 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
730 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
731 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
732 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
733 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
734 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
735 | real velec,felec,velecsum,facel,crf,krf,krf2; |
736 | real *charge; |
737 | int nvdwtype; |
738 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
739 | int *vdwtype; |
740 | real *vdwparam; |
741 | int ewitab; |
742 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
743 | real *ewtab; |
744 | |
745 | x = xx[0]; |
746 | f = ff[0]; |
747 | |
748 | nri = nlist->nri; |
749 | iinr = nlist->iinr; |
750 | jindex = nlist->jindex; |
751 | jjnr = nlist->jjnr; |
752 | shiftidx = nlist->shift; |
753 | gid = nlist->gid; |
754 | shiftvec = fr->shift_vec[0]; |
755 | fshift = fr->fshift[0]; |
756 | facel = fr->epsfac; |
757 | charge = mdatoms->chargeA; |
758 | nvdwtype = fr->ntype; |
759 | vdwparam = fr->nbfp; |
760 | vdwtype = mdatoms->typeA; |
761 | |
762 | sh_ewald = fr->ic->sh_ewald; |
763 | ewtab = fr->ic->tabq_coul_F; |
764 | ewtabscale = fr->ic->tabq_scale; |
765 | ewtabhalfspace = 0.5/ewtabscale; |
766 | |
767 | /* Setup water-specific parameters */ |
768 | inr = nlist->iinr[0]; |
769 | iq1 = facel*charge[inr+1]; |
770 | iq2 = facel*charge[inr+2]; |
771 | iq3 = facel*charge[inr+3]; |
772 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
773 | |
774 | jq1 = charge[inr+1]; |
775 | jq2 = charge[inr+2]; |
776 | jq3 = charge[inr+3]; |
777 | vdwjidx0 = 2*vdwtype[inr+0]; |
778 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
779 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
780 | qq11 = iq1*jq1; |
781 | qq12 = iq1*jq2; |
782 | qq13 = iq1*jq3; |
783 | qq21 = iq2*jq1; |
784 | qq22 = iq2*jq2; |
785 | qq23 = iq2*jq3; |
786 | qq31 = iq3*jq1; |
787 | qq32 = iq3*jq2; |
788 | qq33 = iq3*jq3; |
789 | |
790 | outeriter = 0; |
791 | inneriter = 0; |
792 | |
793 | /* Start outer loop over neighborlists */ |
794 | for(iidx=0; iidx<nri; iidx++) |
795 | { |
796 | /* Load shift vector for this list */ |
797 | i_shift_offset = DIM3*shiftidx[iidx]; |
798 | shX = shiftvec[i_shift_offset+XX0]; |
799 | shY = shiftvec[i_shift_offset+YY1]; |
800 | shZ = shiftvec[i_shift_offset+ZZ2]; |
801 | |
802 | /* Load limits for loop over neighbors */ |
803 | j_index_start = jindex[iidx]; |
804 | j_index_end = jindex[iidx+1]; |
805 | |
806 | /* Get outer coordinate index */ |
807 | inr = iinr[iidx]; |
808 | i_coord_offset = DIM3*inr; |
809 | |
810 | /* Load i particle coords and add shift vector */ |
811 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
812 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
813 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
814 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
815 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
816 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
817 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
818 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
819 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
820 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
821 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
822 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
823 | |
824 | fix0 = 0.0; |
825 | fiy0 = 0.0; |
826 | fiz0 = 0.0; |
827 | fix1 = 0.0; |
828 | fiy1 = 0.0; |
829 | fiz1 = 0.0; |
830 | fix2 = 0.0; |
831 | fiy2 = 0.0; |
832 | fiz2 = 0.0; |
833 | fix3 = 0.0; |
834 | fiy3 = 0.0; |
835 | fiz3 = 0.0; |
836 | |
837 | /* Start inner kernel loop */ |
838 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
839 | { |
840 | /* Get j neighbor index, and coordinate index */ |
841 | jnr = jjnr[jidx]; |
842 | j_coord_offset = DIM3*jnr; |
843 | |
844 | /* load j atom coordinates */ |
845 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
846 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
847 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
848 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
849 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
850 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
851 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
852 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
853 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
854 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
855 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
856 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
857 | |
858 | /* Calculate displacement vector */ |
859 | dx00 = ix0 - jx0; |
860 | dy00 = iy0 - jy0; |
861 | dz00 = iz0 - jz0; |
862 | dx11 = ix1 - jx1; |
863 | dy11 = iy1 - jy1; |
864 | dz11 = iz1 - jz1; |
865 | dx12 = ix1 - jx2; |
866 | dy12 = iy1 - jy2; |
867 | dz12 = iz1 - jz2; |
868 | dx13 = ix1 - jx3; |
869 | dy13 = iy1 - jy3; |
870 | dz13 = iz1 - jz3; |
871 | dx21 = ix2 - jx1; |
872 | dy21 = iy2 - jy1; |
873 | dz21 = iz2 - jz1; |
874 | dx22 = ix2 - jx2; |
875 | dy22 = iy2 - jy2; |
876 | dz22 = iz2 - jz2; |
877 | dx23 = ix2 - jx3; |
878 | dy23 = iy2 - jy3; |
879 | dz23 = iz2 - jz3; |
880 | dx31 = ix3 - jx1; |
881 | dy31 = iy3 - jy1; |
882 | dz31 = iz3 - jz1; |
883 | dx32 = ix3 - jx2; |
884 | dy32 = iy3 - jy2; |
885 | dz32 = iz3 - jz2; |
886 | dx33 = ix3 - jx3; |
887 | dy33 = iy3 - jy3; |
888 | dz33 = iz3 - jz3; |
889 | |
890 | /* Calculate squared distance and things based on it */ |
891 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
892 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
893 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
894 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
895 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
896 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
897 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
898 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
899 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
900 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
901 | |
902 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
903 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
904 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
905 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
906 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
907 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
908 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
909 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
910 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
911 | |
912 | rinvsq00 = 1.0/rsq00; |
913 | rinvsq11 = rinv11*rinv11; |
914 | rinvsq12 = rinv12*rinv12; |
915 | rinvsq13 = rinv13*rinv13; |
916 | rinvsq21 = rinv21*rinv21; |
917 | rinvsq22 = rinv22*rinv22; |
918 | rinvsq23 = rinv23*rinv23; |
919 | rinvsq31 = rinv31*rinv31; |
920 | rinvsq32 = rinv32*rinv32; |
921 | rinvsq33 = rinv33*rinv33; |
922 | |
923 | /************************** |
924 | * CALCULATE INTERACTIONS * |
925 | **************************/ |
926 | |
927 | /* LENNARD-JONES DISPERSION/REPULSION */ |
928 | |
929 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
930 | fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00; |
931 | |
932 | fscal = fvdw; |
933 | |
934 | /* Calculate temporary vectorial force */ |
935 | tx = fscal*dx00; |
936 | ty = fscal*dy00; |
937 | tz = fscal*dz00; |
938 | |
939 | /* Update vectorial force */ |
940 | fix0 += tx; |
941 | fiy0 += ty; |
942 | fiz0 += tz; |
943 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
944 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
945 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
946 | |
947 | /************************** |
948 | * CALCULATE INTERACTIONS * |
949 | **************************/ |
950 | |
951 | r11 = rsq11*rinv11; |
952 | |
953 | /* EWALD ELECTROSTATICS */ |
954 | |
955 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
956 | ewrt = r11*ewtabscale; |
957 | ewitab = ewrt; |
958 | eweps = ewrt-ewitab; |
959 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
960 | felec = qq11*rinv11*(rinvsq11-felec); |
961 | |
962 | fscal = felec; |
963 | |
964 | /* Calculate temporary vectorial force */ |
965 | tx = fscal*dx11; |
966 | ty = fscal*dy11; |
967 | tz = fscal*dz11; |
968 | |
969 | /* Update vectorial force */ |
970 | fix1 += tx; |
971 | fiy1 += ty; |
972 | fiz1 += tz; |
973 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
974 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
975 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
976 | |
977 | /************************** |
978 | * CALCULATE INTERACTIONS * |
979 | **************************/ |
980 | |
981 | r12 = rsq12*rinv12; |
982 | |
983 | /* EWALD ELECTROSTATICS */ |
984 | |
985 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
986 | ewrt = r12*ewtabscale; |
987 | ewitab = ewrt; |
988 | eweps = ewrt-ewitab; |
989 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
990 | felec = qq12*rinv12*(rinvsq12-felec); |
991 | |
992 | fscal = felec; |
993 | |
994 | /* Calculate temporary vectorial force */ |
995 | tx = fscal*dx12; |
996 | ty = fscal*dy12; |
997 | tz = fscal*dz12; |
998 | |
999 | /* Update vectorial force */ |
1000 | fix1 += tx; |
1001 | fiy1 += ty; |
1002 | fiz1 += tz; |
1003 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1004 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1005 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1006 | |
1007 | /************************** |
1008 | * CALCULATE INTERACTIONS * |
1009 | **************************/ |
1010 | |
1011 | r13 = rsq13*rinv13; |
1012 | |
1013 | /* EWALD ELECTROSTATICS */ |
1014 | |
1015 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1016 | ewrt = r13*ewtabscale; |
1017 | ewitab = ewrt; |
1018 | eweps = ewrt-ewitab; |
1019 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1020 | felec = qq13*rinv13*(rinvsq13-felec); |
1021 | |
1022 | fscal = felec; |
1023 | |
1024 | /* Calculate temporary vectorial force */ |
1025 | tx = fscal*dx13; |
1026 | ty = fscal*dy13; |
1027 | tz = fscal*dz13; |
1028 | |
1029 | /* Update vectorial force */ |
1030 | fix1 += tx; |
1031 | fiy1 += ty; |
1032 | fiz1 += tz; |
1033 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1034 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1035 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1036 | |
1037 | /************************** |
1038 | * CALCULATE INTERACTIONS * |
1039 | **************************/ |
1040 | |
1041 | r21 = rsq21*rinv21; |
1042 | |
1043 | /* EWALD ELECTROSTATICS */ |
1044 | |
1045 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1046 | ewrt = r21*ewtabscale; |
1047 | ewitab = ewrt; |
1048 | eweps = ewrt-ewitab; |
1049 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1050 | felec = qq21*rinv21*(rinvsq21-felec); |
1051 | |
1052 | fscal = felec; |
1053 | |
1054 | /* Calculate temporary vectorial force */ |
1055 | tx = fscal*dx21; |
1056 | ty = fscal*dy21; |
1057 | tz = fscal*dz21; |
1058 | |
1059 | /* Update vectorial force */ |
1060 | fix2 += tx; |
1061 | fiy2 += ty; |
1062 | fiz2 += tz; |
1063 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1064 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1065 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1066 | |
1067 | /************************** |
1068 | * CALCULATE INTERACTIONS * |
1069 | **************************/ |
1070 | |
1071 | r22 = rsq22*rinv22; |
1072 | |
1073 | /* EWALD ELECTROSTATICS */ |
1074 | |
1075 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1076 | ewrt = r22*ewtabscale; |
1077 | ewitab = ewrt; |
1078 | eweps = ewrt-ewitab; |
1079 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1080 | felec = qq22*rinv22*(rinvsq22-felec); |
1081 | |
1082 | fscal = felec; |
1083 | |
1084 | /* Calculate temporary vectorial force */ |
1085 | tx = fscal*dx22; |
1086 | ty = fscal*dy22; |
1087 | tz = fscal*dz22; |
1088 | |
1089 | /* Update vectorial force */ |
1090 | fix2 += tx; |
1091 | fiy2 += ty; |
1092 | fiz2 += tz; |
1093 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1094 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1095 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1096 | |
1097 | /************************** |
1098 | * CALCULATE INTERACTIONS * |
1099 | **************************/ |
1100 | |
1101 | r23 = rsq23*rinv23; |
1102 | |
1103 | /* EWALD ELECTROSTATICS */ |
1104 | |
1105 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1106 | ewrt = r23*ewtabscale; |
1107 | ewitab = ewrt; |
1108 | eweps = ewrt-ewitab; |
1109 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1110 | felec = qq23*rinv23*(rinvsq23-felec); |
1111 | |
1112 | fscal = felec; |
1113 | |
1114 | /* Calculate temporary vectorial force */ |
1115 | tx = fscal*dx23; |
1116 | ty = fscal*dy23; |
1117 | tz = fscal*dz23; |
1118 | |
1119 | /* Update vectorial force */ |
1120 | fix2 += tx; |
1121 | fiy2 += ty; |
1122 | fiz2 += tz; |
1123 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1124 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1125 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1126 | |
1127 | /************************** |
1128 | * CALCULATE INTERACTIONS * |
1129 | **************************/ |
1130 | |
1131 | r31 = rsq31*rinv31; |
1132 | |
1133 | /* EWALD ELECTROSTATICS */ |
1134 | |
1135 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1136 | ewrt = r31*ewtabscale; |
1137 | ewitab = ewrt; |
1138 | eweps = ewrt-ewitab; |
1139 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1140 | felec = qq31*rinv31*(rinvsq31-felec); |
1141 | |
1142 | fscal = felec; |
1143 | |
1144 | /* Calculate temporary vectorial force */ |
1145 | tx = fscal*dx31; |
1146 | ty = fscal*dy31; |
1147 | tz = fscal*dz31; |
1148 | |
1149 | /* Update vectorial force */ |
1150 | fix3 += tx; |
1151 | fiy3 += ty; |
1152 | fiz3 += tz; |
1153 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1154 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1155 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1156 | |
1157 | /************************** |
1158 | * CALCULATE INTERACTIONS * |
1159 | **************************/ |
1160 | |
1161 | r32 = rsq32*rinv32; |
1162 | |
1163 | /* EWALD ELECTROSTATICS */ |
1164 | |
1165 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1166 | ewrt = r32*ewtabscale; |
1167 | ewitab = ewrt; |
1168 | eweps = ewrt-ewitab; |
1169 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1170 | felec = qq32*rinv32*(rinvsq32-felec); |
1171 | |
1172 | fscal = felec; |
1173 | |
1174 | /* Calculate temporary vectorial force */ |
1175 | tx = fscal*dx32; |
1176 | ty = fscal*dy32; |
1177 | tz = fscal*dz32; |
1178 | |
1179 | /* Update vectorial force */ |
1180 | fix3 += tx; |
1181 | fiy3 += ty; |
1182 | fiz3 += tz; |
1183 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1184 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1185 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1186 | |
1187 | /************************** |
1188 | * CALCULATE INTERACTIONS * |
1189 | **************************/ |
1190 | |
1191 | r33 = rsq33*rinv33; |
1192 | |
1193 | /* EWALD ELECTROSTATICS */ |
1194 | |
1195 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1196 | ewrt = r33*ewtabscale; |
1197 | ewitab = ewrt; |
1198 | eweps = ewrt-ewitab; |
1199 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1200 | felec = qq33*rinv33*(rinvsq33-felec); |
1201 | |
1202 | fscal = felec; |
1203 | |
1204 | /* Calculate temporary vectorial force */ |
1205 | tx = fscal*dx33; |
1206 | ty = fscal*dy33; |
1207 | tz = fscal*dz33; |
1208 | |
1209 | /* Update vectorial force */ |
1210 | fix3 += tx; |
1211 | fiy3 += ty; |
1212 | fiz3 += tz; |
1213 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1214 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1215 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1216 | |
1217 | /* Inner loop uses 324 flops */ |
1218 | } |
1219 | /* End of innermost loop */ |
1220 | |
1221 | tx = ty = tz = 0; |
1222 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1223 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1224 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1225 | tx += fix0; |
1226 | ty += fiy0; |
1227 | tz += fiz0; |
1228 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1229 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1230 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1231 | tx += fix1; |
1232 | ty += fiy1; |
1233 | tz += fiz1; |
1234 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1235 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1236 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1237 | tx += fix2; |
1238 | ty += fiy2; |
1239 | tz += fiz2; |
1240 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1241 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1242 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1243 | tx += fix3; |
1244 | ty += fiy3; |
1245 | tz += fiz3; |
1246 | fshift[i_shift_offset+XX0] += tx; |
1247 | fshift[i_shift_offset+YY1] += ty; |
1248 | fshift[i_shift_offset+ZZ2] += tz; |
1249 | |
1250 | /* Increment number of inner iterations */ |
1251 | inneriter += j_index_end - j_index_start; |
1252 | |
1253 | /* Outer loop uses 39 flops */ |
1254 | } |
1255 | |
1256 | /* Increment number of outer iterations */ |
1257 | outeriter += nri; |
1258 | |
1259 | /* Update outer/inner flops */ |
1260 | |
1261 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*324)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*39 + inneriter *324; |
1262 | } |