File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEw_VdwLJ_GeomW3W3_c.c |
Location: | line 120, 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 |
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30 | * official version at http://www.gromacs.org. |
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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_GeomW3W3_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LennardJones |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEw_VdwLJ_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 | int ewitab; |
100 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
101 | real *ewtab; |
102 | |
103 | x = xx[0]; |
104 | f = ff[0]; |
105 | |
106 | nri = nlist->nri; |
107 | iinr = nlist->iinr; |
108 | jindex = nlist->jindex; |
109 | jjnr = nlist->jjnr; |
110 | shiftidx = nlist->shift; |
111 | gid = nlist->gid; |
112 | shiftvec = fr->shift_vec[0]; |
113 | fshift = fr->fshift[0]; |
114 | facel = fr->epsfac; |
115 | charge = mdatoms->chargeA; |
116 | nvdwtype = fr->ntype; |
117 | vdwparam = fr->nbfp; |
118 | vdwtype = mdatoms->typeA; |
119 | |
120 | sh_ewald = fr->ic->sh_ewald; |
Value stored to 'sh_ewald' is never read | |
121 | ewtab = fr->ic->tabq_coul_FDV0; |
122 | ewtabscale = fr->ic->tabq_scale; |
123 | ewtabhalfspace = 0.5/ewtabscale; |
124 | |
125 | /* Setup water-specific parameters */ |
126 | inr = nlist->iinr[0]; |
127 | iq0 = facel*charge[inr+0]; |
128 | iq1 = facel*charge[inr+1]; |
129 | iq2 = facel*charge[inr+2]; |
130 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
131 | |
132 | jq0 = charge[inr+0]; |
133 | jq1 = charge[inr+1]; |
134 | jq2 = charge[inr+2]; |
135 | vdwjidx0 = 2*vdwtype[inr+0]; |
136 | qq00 = iq0*jq0; |
137 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
138 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
139 | qq01 = iq0*jq1; |
140 | qq02 = iq0*jq2; |
141 | qq10 = iq1*jq0; |
142 | qq11 = iq1*jq1; |
143 | qq12 = iq1*jq2; |
144 | qq20 = iq2*jq0; |
145 | qq21 = iq2*jq1; |
146 | qq22 = iq2*jq2; |
147 | |
148 | outeriter = 0; |
149 | inneriter = 0; |
150 | |
151 | /* Start outer loop over neighborlists */ |
152 | for(iidx=0; iidx<nri; iidx++) |
153 | { |
154 | /* Load shift vector for this list */ |
155 | i_shift_offset = DIM3*shiftidx[iidx]; |
156 | shX = shiftvec[i_shift_offset+XX0]; |
157 | shY = shiftvec[i_shift_offset+YY1]; |
158 | shZ = shiftvec[i_shift_offset+ZZ2]; |
159 | |
160 | /* Load limits for loop over neighbors */ |
161 | j_index_start = jindex[iidx]; |
162 | j_index_end = jindex[iidx+1]; |
163 | |
164 | /* Get outer coordinate index */ |
165 | inr = iinr[iidx]; |
166 | i_coord_offset = DIM3*inr; |
167 | |
168 | /* Load i particle coords and add shift vector */ |
169 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
170 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
171 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
172 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
173 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
174 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
175 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
176 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
177 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
178 | |
179 | fix0 = 0.0; |
180 | fiy0 = 0.0; |
181 | fiz0 = 0.0; |
182 | fix1 = 0.0; |
183 | fiy1 = 0.0; |
184 | fiz1 = 0.0; |
185 | fix2 = 0.0; |
186 | fiy2 = 0.0; |
187 | fiz2 = 0.0; |
188 | |
189 | /* Reset potential sums */ |
190 | velecsum = 0.0; |
191 | vvdwsum = 0.0; |
192 | |
193 | /* Start inner kernel loop */ |
194 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
195 | { |
196 | /* Get j neighbor index, and coordinate index */ |
197 | jnr = jjnr[jidx]; |
198 | j_coord_offset = DIM3*jnr; |
199 | |
200 | /* load j atom coordinates */ |
201 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
202 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
203 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
204 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
205 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
206 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
207 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
208 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
209 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
210 | |
211 | /* Calculate displacement vector */ |
212 | dx00 = ix0 - jx0; |
213 | dy00 = iy0 - jy0; |
214 | dz00 = iz0 - jz0; |
215 | dx01 = ix0 - jx1; |
216 | dy01 = iy0 - jy1; |
217 | dz01 = iz0 - jz1; |
218 | dx02 = ix0 - jx2; |
219 | dy02 = iy0 - jy2; |
220 | dz02 = iz0 - jz2; |
221 | dx10 = ix1 - jx0; |
222 | dy10 = iy1 - jy0; |
223 | dz10 = iz1 - jz0; |
224 | dx11 = ix1 - jx1; |
225 | dy11 = iy1 - jy1; |
226 | dz11 = iz1 - jz1; |
227 | dx12 = ix1 - jx2; |
228 | dy12 = iy1 - jy2; |
229 | dz12 = iz1 - jz2; |
230 | dx20 = ix2 - jx0; |
231 | dy20 = iy2 - jy0; |
232 | dz20 = iz2 - jz0; |
233 | dx21 = ix2 - jx1; |
234 | dy21 = iy2 - jy1; |
235 | dz21 = iz2 - jz1; |
236 | dx22 = ix2 - jx2; |
237 | dy22 = iy2 - jy2; |
238 | dz22 = iz2 - jz2; |
239 | |
240 | /* Calculate squared distance and things based on it */ |
241 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
242 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
243 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
244 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
245 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
246 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
247 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
248 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
249 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
250 | |
251 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
252 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
253 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
254 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
255 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
256 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
257 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
258 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
259 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
260 | |
261 | rinvsq00 = rinv00*rinv00; |
262 | rinvsq01 = rinv01*rinv01; |
263 | rinvsq02 = rinv02*rinv02; |
264 | rinvsq10 = rinv10*rinv10; |
265 | rinvsq11 = rinv11*rinv11; |
266 | rinvsq12 = rinv12*rinv12; |
267 | rinvsq20 = rinv20*rinv20; |
268 | rinvsq21 = rinv21*rinv21; |
269 | rinvsq22 = rinv22*rinv22; |
270 | |
271 | /************************** |
272 | * CALCULATE INTERACTIONS * |
273 | **************************/ |
274 | |
275 | r00 = rsq00*rinv00; |
276 | |
277 | /* EWALD ELECTROSTATICS */ |
278 | |
279 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
280 | ewrt = r00*ewtabscale; |
281 | ewitab = ewrt; |
282 | eweps = ewrt-ewitab; |
283 | ewitab = 4*ewitab; |
284 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
285 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
286 | felec = qq00*rinv00*(rinvsq00-felec); |
287 | |
288 | /* LENNARD-JONES DISPERSION/REPULSION */ |
289 | |
290 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
291 | vvdw6 = c6_00*rinvsix; |
292 | vvdw12 = c12_00*rinvsix*rinvsix; |
293 | vvdw = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0); |
294 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
295 | |
296 | /* Update potential sums from outer loop */ |
297 | velecsum += velec; |
298 | vvdwsum += vvdw; |
299 | |
300 | fscal = felec+fvdw; |
301 | |
302 | /* Calculate temporary vectorial force */ |
303 | tx = fscal*dx00; |
304 | ty = fscal*dy00; |
305 | tz = fscal*dz00; |
306 | |
307 | /* Update vectorial force */ |
308 | fix0 += tx; |
309 | fiy0 += ty; |
310 | fiz0 += tz; |
311 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
312 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
313 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
314 | |
315 | /************************** |
316 | * CALCULATE INTERACTIONS * |
317 | **************************/ |
318 | |
319 | r01 = rsq01*rinv01; |
320 | |
321 | /* EWALD ELECTROSTATICS */ |
322 | |
323 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
324 | ewrt = r01*ewtabscale; |
325 | ewitab = ewrt; |
326 | eweps = ewrt-ewitab; |
327 | ewitab = 4*ewitab; |
328 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
329 | velec = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
330 | felec = qq01*rinv01*(rinvsq01-felec); |
331 | |
332 | /* Update potential sums from outer loop */ |
333 | velecsum += velec; |
334 | |
335 | fscal = felec; |
336 | |
337 | /* Calculate temporary vectorial force */ |
338 | tx = fscal*dx01; |
339 | ty = fscal*dy01; |
340 | tz = fscal*dz01; |
341 | |
342 | /* Update vectorial force */ |
343 | fix0 += tx; |
344 | fiy0 += ty; |
345 | fiz0 += tz; |
346 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
347 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
348 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
349 | |
350 | /************************** |
351 | * CALCULATE INTERACTIONS * |
352 | **************************/ |
353 | |
354 | r02 = rsq02*rinv02; |
355 | |
356 | /* EWALD ELECTROSTATICS */ |
357 | |
358 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
359 | ewrt = r02*ewtabscale; |
360 | ewitab = ewrt; |
361 | eweps = ewrt-ewitab; |
362 | ewitab = 4*ewitab; |
363 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
364 | velec = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
365 | felec = qq02*rinv02*(rinvsq02-felec); |
366 | |
367 | /* Update potential sums from outer loop */ |
368 | velecsum += velec; |
369 | |
370 | fscal = felec; |
371 | |
372 | /* Calculate temporary vectorial force */ |
373 | tx = fscal*dx02; |
374 | ty = fscal*dy02; |
375 | tz = fscal*dz02; |
376 | |
377 | /* Update vectorial force */ |
378 | fix0 += tx; |
379 | fiy0 += ty; |
380 | fiz0 += tz; |
381 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
382 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
383 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
384 | |
385 | /************************** |
386 | * CALCULATE INTERACTIONS * |
387 | **************************/ |
388 | |
389 | r10 = rsq10*rinv10; |
390 | |
391 | /* EWALD ELECTROSTATICS */ |
392 | |
393 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
394 | ewrt = r10*ewtabscale; |
395 | ewitab = ewrt; |
396 | eweps = ewrt-ewitab; |
397 | ewitab = 4*ewitab; |
398 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
399 | velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
400 | felec = qq10*rinv10*(rinvsq10-felec); |
401 | |
402 | /* Update potential sums from outer loop */ |
403 | velecsum += velec; |
404 | |
405 | fscal = felec; |
406 | |
407 | /* Calculate temporary vectorial force */ |
408 | tx = fscal*dx10; |
409 | ty = fscal*dy10; |
410 | tz = fscal*dz10; |
411 | |
412 | /* Update vectorial force */ |
413 | fix1 += tx; |
414 | fiy1 += ty; |
415 | fiz1 += tz; |
416 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
417 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
418 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
419 | |
420 | /************************** |
421 | * CALCULATE INTERACTIONS * |
422 | **************************/ |
423 | |
424 | r11 = rsq11*rinv11; |
425 | |
426 | /* EWALD ELECTROSTATICS */ |
427 | |
428 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
429 | ewrt = r11*ewtabscale; |
430 | ewitab = ewrt; |
431 | eweps = ewrt-ewitab; |
432 | ewitab = 4*ewitab; |
433 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
434 | velec = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
435 | felec = qq11*rinv11*(rinvsq11-felec); |
436 | |
437 | /* Update potential sums from outer loop */ |
438 | velecsum += velec; |
439 | |
440 | fscal = felec; |
441 | |
442 | /* Calculate temporary vectorial force */ |
443 | tx = fscal*dx11; |
444 | ty = fscal*dy11; |
445 | tz = fscal*dz11; |
446 | |
447 | /* Update vectorial force */ |
448 | fix1 += tx; |
449 | fiy1 += ty; |
450 | fiz1 += tz; |
451 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
452 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
453 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
454 | |
455 | /************************** |
456 | * CALCULATE INTERACTIONS * |
457 | **************************/ |
458 | |
459 | r12 = rsq12*rinv12; |
460 | |
461 | /* EWALD ELECTROSTATICS */ |
462 | |
463 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
464 | ewrt = r12*ewtabscale; |
465 | ewitab = ewrt; |
466 | eweps = ewrt-ewitab; |
467 | ewitab = 4*ewitab; |
468 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
469 | velec = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
470 | felec = qq12*rinv12*(rinvsq12-felec); |
471 | |
472 | /* Update potential sums from outer loop */ |
473 | velecsum += velec; |
474 | |
475 | fscal = felec; |
476 | |
477 | /* Calculate temporary vectorial force */ |
478 | tx = fscal*dx12; |
479 | ty = fscal*dy12; |
480 | tz = fscal*dz12; |
481 | |
482 | /* Update vectorial force */ |
483 | fix1 += tx; |
484 | fiy1 += ty; |
485 | fiz1 += tz; |
486 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
487 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
488 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
489 | |
490 | /************************** |
491 | * CALCULATE INTERACTIONS * |
492 | **************************/ |
493 | |
494 | r20 = rsq20*rinv20; |
495 | |
496 | /* EWALD ELECTROSTATICS */ |
497 | |
498 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
499 | ewrt = r20*ewtabscale; |
500 | ewitab = ewrt; |
501 | eweps = ewrt-ewitab; |
502 | ewitab = 4*ewitab; |
503 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
504 | velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
505 | felec = qq20*rinv20*(rinvsq20-felec); |
506 | |
507 | /* Update potential sums from outer loop */ |
508 | velecsum += velec; |
509 | |
510 | fscal = felec; |
511 | |
512 | /* Calculate temporary vectorial force */ |
513 | tx = fscal*dx20; |
514 | ty = fscal*dy20; |
515 | tz = fscal*dz20; |
516 | |
517 | /* Update vectorial force */ |
518 | fix2 += tx; |
519 | fiy2 += ty; |
520 | fiz2 += tz; |
521 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
522 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
523 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
524 | |
525 | /************************** |
526 | * CALCULATE INTERACTIONS * |
527 | **************************/ |
528 | |
529 | r21 = rsq21*rinv21; |
530 | |
531 | /* EWALD ELECTROSTATICS */ |
532 | |
533 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
534 | ewrt = r21*ewtabscale; |
535 | ewitab = ewrt; |
536 | eweps = ewrt-ewitab; |
537 | ewitab = 4*ewitab; |
538 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
539 | velec = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
540 | felec = qq21*rinv21*(rinvsq21-felec); |
541 | |
542 | /* Update potential sums from outer loop */ |
543 | velecsum += velec; |
544 | |
545 | fscal = felec; |
546 | |
547 | /* Calculate temporary vectorial force */ |
548 | tx = fscal*dx21; |
549 | ty = fscal*dy21; |
550 | tz = fscal*dz21; |
551 | |
552 | /* Update vectorial force */ |
553 | fix2 += tx; |
554 | fiy2 += ty; |
555 | fiz2 += tz; |
556 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
557 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
558 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
559 | |
560 | /************************** |
561 | * CALCULATE INTERACTIONS * |
562 | **************************/ |
563 | |
564 | r22 = rsq22*rinv22; |
565 | |
566 | /* EWALD ELECTROSTATICS */ |
567 | |
568 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
569 | ewrt = r22*ewtabscale; |
570 | ewitab = ewrt; |
571 | eweps = ewrt-ewitab; |
572 | ewitab = 4*ewitab; |
573 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
574 | velec = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
575 | felec = qq22*rinv22*(rinvsq22-felec); |
576 | |
577 | /* Update potential sums from outer loop */ |
578 | velecsum += velec; |
579 | |
580 | fscal = felec; |
581 | |
582 | /* Calculate temporary vectorial force */ |
583 | tx = fscal*dx22; |
584 | ty = fscal*dy22; |
585 | tz = fscal*dz22; |
586 | |
587 | /* Update vectorial force */ |
588 | fix2 += tx; |
589 | fiy2 += ty; |
590 | fiz2 += tz; |
591 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
592 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
593 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
594 | |
595 | /* Inner loop uses 372 flops */ |
596 | } |
597 | /* End of innermost loop */ |
598 | |
599 | tx = ty = tz = 0; |
600 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
601 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
602 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
603 | tx += fix0; |
604 | ty += fiy0; |
605 | tz += fiz0; |
606 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
607 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
608 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
609 | tx += fix1; |
610 | ty += fiy1; |
611 | tz += fiz1; |
612 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
613 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
614 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
615 | tx += fix2; |
616 | ty += fiy2; |
617 | tz += fiz2; |
618 | fshift[i_shift_offset+XX0] += tx; |
619 | fshift[i_shift_offset+YY1] += ty; |
620 | fshift[i_shift_offset+ZZ2] += tz; |
621 | |
622 | ggid = gid[iidx]; |
623 | /* Update potential energies */ |
624 | kernel_data->energygrp_elec[ggid] += velecsum; |
625 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
626 | |
627 | /* Increment number of inner iterations */ |
628 | inneriter += j_index_end - j_index_start; |
629 | |
630 | /* Outer loop uses 32 flops */ |
631 | } |
632 | |
633 | /* Increment number of outer iterations */ |
634 | outeriter += nri; |
635 | |
636 | /* Update outer/inner flops */ |
637 | |
638 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*32 + inneriter*372)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_VF] += outeriter*32 + inneriter*372; |
639 | } |
640 | /* |
641 | * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_c |
642 | * Electrostatics interaction: Ewald |
643 | * VdW interaction: LennardJones |
644 | * Geometry: Water3-Water3 |
645 | * Calculate force/pot: Force |
646 | */ |
647 | void |
648 | nb_kernel_ElecEw_VdwLJ_GeomW3W3_F_c |
649 | (t_nblist * gmx_restrict__restrict nlist, |
650 | rvec * gmx_restrict__restrict xx, |
651 | rvec * gmx_restrict__restrict ff, |
652 | t_forcerec * gmx_restrict__restrict fr, |
653 | t_mdatoms * gmx_restrict__restrict mdatoms, |
654 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
655 | t_nrnb * gmx_restrict__restrict nrnb) |
656 | { |
657 | int i_shift_offset,i_coord_offset,j_coord_offset; |
658 | int j_index_start,j_index_end; |
659 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
660 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
661 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
662 | real *shiftvec,*fshift,*x,*f; |
663 | int vdwioffset0; |
664 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
665 | int vdwioffset1; |
666 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
667 | int vdwioffset2; |
668 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
669 | int vdwjidx0; |
670 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
671 | int vdwjidx1; |
672 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
673 | int vdwjidx2; |
674 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
675 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
676 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
677 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
678 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
679 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
680 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
681 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
682 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
683 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
684 | real velec,felec,velecsum,facel,crf,krf,krf2; |
685 | real *charge; |
686 | int nvdwtype; |
687 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
688 | int *vdwtype; |
689 | real *vdwparam; |
690 | int ewitab; |
691 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
692 | real *ewtab; |
693 | |
694 | x = xx[0]; |
695 | f = ff[0]; |
696 | |
697 | nri = nlist->nri; |
698 | iinr = nlist->iinr; |
699 | jindex = nlist->jindex; |
700 | jjnr = nlist->jjnr; |
701 | shiftidx = nlist->shift; |
702 | gid = nlist->gid; |
703 | shiftvec = fr->shift_vec[0]; |
704 | fshift = fr->fshift[0]; |
705 | facel = fr->epsfac; |
706 | charge = mdatoms->chargeA; |
707 | nvdwtype = fr->ntype; |
708 | vdwparam = fr->nbfp; |
709 | vdwtype = mdatoms->typeA; |
710 | |
711 | sh_ewald = fr->ic->sh_ewald; |
712 | ewtab = fr->ic->tabq_coul_F; |
713 | ewtabscale = fr->ic->tabq_scale; |
714 | ewtabhalfspace = 0.5/ewtabscale; |
715 | |
716 | /* Setup water-specific parameters */ |
717 | inr = nlist->iinr[0]; |
718 | iq0 = facel*charge[inr+0]; |
719 | iq1 = facel*charge[inr+1]; |
720 | iq2 = facel*charge[inr+2]; |
721 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
722 | |
723 | jq0 = charge[inr+0]; |
724 | jq1 = charge[inr+1]; |
725 | jq2 = charge[inr+2]; |
726 | vdwjidx0 = 2*vdwtype[inr+0]; |
727 | qq00 = iq0*jq0; |
728 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
729 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
730 | qq01 = iq0*jq1; |
731 | qq02 = iq0*jq2; |
732 | qq10 = iq1*jq0; |
733 | qq11 = iq1*jq1; |
734 | qq12 = iq1*jq2; |
735 | qq20 = iq2*jq0; |
736 | qq21 = iq2*jq1; |
737 | qq22 = iq2*jq2; |
738 | |
739 | outeriter = 0; |
740 | inneriter = 0; |
741 | |
742 | /* Start outer loop over neighborlists */ |
743 | for(iidx=0; iidx<nri; iidx++) |
744 | { |
745 | /* Load shift vector for this list */ |
746 | i_shift_offset = DIM3*shiftidx[iidx]; |
747 | shX = shiftvec[i_shift_offset+XX0]; |
748 | shY = shiftvec[i_shift_offset+YY1]; |
749 | shZ = shiftvec[i_shift_offset+ZZ2]; |
750 | |
751 | /* Load limits for loop over neighbors */ |
752 | j_index_start = jindex[iidx]; |
753 | j_index_end = jindex[iidx+1]; |
754 | |
755 | /* Get outer coordinate index */ |
756 | inr = iinr[iidx]; |
757 | i_coord_offset = DIM3*inr; |
758 | |
759 | /* Load i particle coords and add shift vector */ |
760 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
761 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
762 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
763 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
764 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
765 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
766 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
767 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
768 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
769 | |
770 | fix0 = 0.0; |
771 | fiy0 = 0.0; |
772 | fiz0 = 0.0; |
773 | fix1 = 0.0; |
774 | fiy1 = 0.0; |
775 | fiz1 = 0.0; |
776 | fix2 = 0.0; |
777 | fiy2 = 0.0; |
778 | fiz2 = 0.0; |
779 | |
780 | /* Start inner kernel loop */ |
781 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
782 | { |
783 | /* Get j neighbor index, and coordinate index */ |
784 | jnr = jjnr[jidx]; |
785 | j_coord_offset = DIM3*jnr; |
786 | |
787 | /* load j atom coordinates */ |
788 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
789 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
790 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
791 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
792 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
793 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
794 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
795 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
796 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
797 | |
798 | /* Calculate displacement vector */ |
799 | dx00 = ix0 - jx0; |
800 | dy00 = iy0 - jy0; |
801 | dz00 = iz0 - jz0; |
802 | dx01 = ix0 - jx1; |
803 | dy01 = iy0 - jy1; |
804 | dz01 = iz0 - jz1; |
805 | dx02 = ix0 - jx2; |
806 | dy02 = iy0 - jy2; |
807 | dz02 = iz0 - jz2; |
808 | dx10 = ix1 - jx0; |
809 | dy10 = iy1 - jy0; |
810 | dz10 = iz1 - jz0; |
811 | dx11 = ix1 - jx1; |
812 | dy11 = iy1 - jy1; |
813 | dz11 = iz1 - jz1; |
814 | dx12 = ix1 - jx2; |
815 | dy12 = iy1 - jy2; |
816 | dz12 = iz1 - jz2; |
817 | dx20 = ix2 - jx0; |
818 | dy20 = iy2 - jy0; |
819 | dz20 = iz2 - jz0; |
820 | dx21 = ix2 - jx1; |
821 | dy21 = iy2 - jy1; |
822 | dz21 = iz2 - jz1; |
823 | dx22 = ix2 - jx2; |
824 | dy22 = iy2 - jy2; |
825 | dz22 = iz2 - jz2; |
826 | |
827 | /* Calculate squared distance and things based on it */ |
828 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
829 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
830 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
831 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
832 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
833 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
834 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
835 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
836 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
837 | |
838 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
839 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
840 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
841 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
842 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
843 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
844 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
845 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
846 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
847 | |
848 | rinvsq00 = rinv00*rinv00; |
849 | rinvsq01 = rinv01*rinv01; |
850 | rinvsq02 = rinv02*rinv02; |
851 | rinvsq10 = rinv10*rinv10; |
852 | rinvsq11 = rinv11*rinv11; |
853 | rinvsq12 = rinv12*rinv12; |
854 | rinvsq20 = rinv20*rinv20; |
855 | rinvsq21 = rinv21*rinv21; |
856 | rinvsq22 = rinv22*rinv22; |
857 | |
858 | /************************** |
859 | * CALCULATE INTERACTIONS * |
860 | **************************/ |
861 | |
862 | r00 = rsq00*rinv00; |
863 | |
864 | /* EWALD ELECTROSTATICS */ |
865 | |
866 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
867 | ewrt = r00*ewtabscale; |
868 | ewitab = ewrt; |
869 | eweps = ewrt-ewitab; |
870 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
871 | felec = qq00*rinv00*(rinvsq00-felec); |
872 | |
873 | /* LENNARD-JONES DISPERSION/REPULSION */ |
874 | |
875 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
876 | fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00; |
877 | |
878 | fscal = felec+fvdw; |
879 | |
880 | /* Calculate temporary vectorial force */ |
881 | tx = fscal*dx00; |
882 | ty = fscal*dy00; |
883 | tz = fscal*dz00; |
884 | |
885 | /* Update vectorial force */ |
886 | fix0 += tx; |
887 | fiy0 += ty; |
888 | fiz0 += tz; |
889 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
890 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
891 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
892 | |
893 | /************************** |
894 | * CALCULATE INTERACTIONS * |
895 | **************************/ |
896 | |
897 | r01 = rsq01*rinv01; |
898 | |
899 | /* EWALD ELECTROSTATICS */ |
900 | |
901 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
902 | ewrt = r01*ewtabscale; |
903 | ewitab = ewrt; |
904 | eweps = ewrt-ewitab; |
905 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
906 | felec = qq01*rinv01*(rinvsq01-felec); |
907 | |
908 | fscal = felec; |
909 | |
910 | /* Calculate temporary vectorial force */ |
911 | tx = fscal*dx01; |
912 | ty = fscal*dy01; |
913 | tz = fscal*dz01; |
914 | |
915 | /* Update vectorial force */ |
916 | fix0 += tx; |
917 | fiy0 += ty; |
918 | fiz0 += tz; |
919 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
920 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
921 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
922 | |
923 | /************************** |
924 | * CALCULATE INTERACTIONS * |
925 | **************************/ |
926 | |
927 | r02 = rsq02*rinv02; |
928 | |
929 | /* EWALD ELECTROSTATICS */ |
930 | |
931 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
932 | ewrt = r02*ewtabscale; |
933 | ewitab = ewrt; |
934 | eweps = ewrt-ewitab; |
935 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
936 | felec = qq02*rinv02*(rinvsq02-felec); |
937 | |
938 | fscal = felec; |
939 | |
940 | /* Calculate temporary vectorial force */ |
941 | tx = fscal*dx02; |
942 | ty = fscal*dy02; |
943 | tz = fscal*dz02; |
944 | |
945 | /* Update vectorial force */ |
946 | fix0 += tx; |
947 | fiy0 += ty; |
948 | fiz0 += tz; |
949 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
950 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
951 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
952 | |
953 | /************************** |
954 | * CALCULATE INTERACTIONS * |
955 | **************************/ |
956 | |
957 | r10 = rsq10*rinv10; |
958 | |
959 | /* EWALD ELECTROSTATICS */ |
960 | |
961 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
962 | ewrt = r10*ewtabscale; |
963 | ewitab = ewrt; |
964 | eweps = ewrt-ewitab; |
965 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
966 | felec = qq10*rinv10*(rinvsq10-felec); |
967 | |
968 | fscal = felec; |
969 | |
970 | /* Calculate temporary vectorial force */ |
971 | tx = fscal*dx10; |
972 | ty = fscal*dy10; |
973 | tz = fscal*dz10; |
974 | |
975 | /* Update vectorial force */ |
976 | fix1 += tx; |
977 | fiy1 += ty; |
978 | fiz1 += tz; |
979 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
980 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
981 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
982 | |
983 | /************************** |
984 | * CALCULATE INTERACTIONS * |
985 | **************************/ |
986 | |
987 | r11 = rsq11*rinv11; |
988 | |
989 | /* EWALD ELECTROSTATICS */ |
990 | |
991 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
992 | ewrt = r11*ewtabscale; |
993 | ewitab = ewrt; |
994 | eweps = ewrt-ewitab; |
995 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
996 | felec = qq11*rinv11*(rinvsq11-felec); |
997 | |
998 | fscal = felec; |
999 | |
1000 | /* Calculate temporary vectorial force */ |
1001 | tx = fscal*dx11; |
1002 | ty = fscal*dy11; |
1003 | tz = fscal*dz11; |
1004 | |
1005 | /* Update vectorial force */ |
1006 | fix1 += tx; |
1007 | fiy1 += ty; |
1008 | fiz1 += tz; |
1009 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1010 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1011 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1012 | |
1013 | /************************** |
1014 | * CALCULATE INTERACTIONS * |
1015 | **************************/ |
1016 | |
1017 | r12 = rsq12*rinv12; |
1018 | |
1019 | /* EWALD ELECTROSTATICS */ |
1020 | |
1021 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1022 | ewrt = r12*ewtabscale; |
1023 | ewitab = ewrt; |
1024 | eweps = ewrt-ewitab; |
1025 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1026 | felec = qq12*rinv12*(rinvsq12-felec); |
1027 | |
1028 | fscal = felec; |
1029 | |
1030 | /* Calculate temporary vectorial force */ |
1031 | tx = fscal*dx12; |
1032 | ty = fscal*dy12; |
1033 | tz = fscal*dz12; |
1034 | |
1035 | /* Update vectorial force */ |
1036 | fix1 += tx; |
1037 | fiy1 += ty; |
1038 | fiz1 += tz; |
1039 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1040 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1041 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1042 | |
1043 | /************************** |
1044 | * CALCULATE INTERACTIONS * |
1045 | **************************/ |
1046 | |
1047 | r20 = rsq20*rinv20; |
1048 | |
1049 | /* EWALD ELECTROSTATICS */ |
1050 | |
1051 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1052 | ewrt = r20*ewtabscale; |
1053 | ewitab = ewrt; |
1054 | eweps = ewrt-ewitab; |
1055 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1056 | felec = qq20*rinv20*(rinvsq20-felec); |
1057 | |
1058 | fscal = felec; |
1059 | |
1060 | /* Calculate temporary vectorial force */ |
1061 | tx = fscal*dx20; |
1062 | ty = fscal*dy20; |
1063 | tz = fscal*dz20; |
1064 | |
1065 | /* Update vectorial force */ |
1066 | fix2 += tx; |
1067 | fiy2 += ty; |
1068 | fiz2 += tz; |
1069 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1070 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1071 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1072 | |
1073 | /************************** |
1074 | * CALCULATE INTERACTIONS * |
1075 | **************************/ |
1076 | |
1077 | r21 = rsq21*rinv21; |
1078 | |
1079 | /* EWALD ELECTROSTATICS */ |
1080 | |
1081 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1082 | ewrt = r21*ewtabscale; |
1083 | ewitab = ewrt; |
1084 | eweps = ewrt-ewitab; |
1085 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1086 | felec = qq21*rinv21*(rinvsq21-felec); |
1087 | |
1088 | fscal = felec; |
1089 | |
1090 | /* Calculate temporary vectorial force */ |
1091 | tx = fscal*dx21; |
1092 | ty = fscal*dy21; |
1093 | tz = fscal*dz21; |
1094 | |
1095 | /* Update vectorial force */ |
1096 | fix2 += tx; |
1097 | fiy2 += ty; |
1098 | fiz2 += tz; |
1099 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1100 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1101 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1102 | |
1103 | /************************** |
1104 | * CALCULATE INTERACTIONS * |
1105 | **************************/ |
1106 | |
1107 | r22 = rsq22*rinv22; |
1108 | |
1109 | /* EWALD ELECTROSTATICS */ |
1110 | |
1111 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1112 | ewrt = r22*ewtabscale; |
1113 | ewitab = ewrt; |
1114 | eweps = ewrt-ewitab; |
1115 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1116 | felec = qq22*rinv22*(rinvsq22-felec); |
1117 | |
1118 | fscal = felec; |
1119 | |
1120 | /* Calculate temporary vectorial force */ |
1121 | tx = fscal*dx22; |
1122 | ty = fscal*dy22; |
1123 | tz = fscal*dz22; |
1124 | |
1125 | /* Update vectorial force */ |
1126 | fix2 += tx; |
1127 | fiy2 += ty; |
1128 | fiz2 += tz; |
1129 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1130 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1131 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1132 | |
1133 | /* Inner loop uses 304 flops */ |
1134 | } |
1135 | /* End of innermost loop */ |
1136 | |
1137 | tx = ty = tz = 0; |
1138 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1139 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1140 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1141 | tx += fix0; |
1142 | ty += fiy0; |
1143 | tz += fiz0; |
1144 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1145 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1146 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1147 | tx += fix1; |
1148 | ty += fiy1; |
1149 | tz += fiz1; |
1150 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1151 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1152 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1153 | tx += fix2; |
1154 | ty += fiy2; |
1155 | tz += fiz2; |
1156 | fshift[i_shift_offset+XX0] += tx; |
1157 | fshift[i_shift_offset+YY1] += ty; |
1158 | fshift[i_shift_offset+ZZ2] += tz; |
1159 | |
1160 | /* Increment number of inner iterations */ |
1161 | inneriter += j_index_end - j_index_start; |
1162 | |
1163 | /* Outer loop uses 30 flops */ |
1164 | } |
1165 | |
1166 | /* Increment number of outer iterations */ |
1167 | outeriter += nri; |
1168 | |
1169 | /* Update outer/inner flops */ |
1170 | |
1171 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*30 + inneriter*304)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W3W3_F] += outeriter*30 + inneriter *304; |
1172 | } |