File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_c.c |
Location: | line 822, column 5 |
Description: | Value stored to 'ewtabhalfspace' is never read |
1 | /* |
2 | * This file is part of the GROMACS molecular simulation package. |
3 | * |
4 | * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by |
5 | * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, |
6 | * and including many others, as listed in the AUTHORS file in the |
7 | * top-level source directory and at http://www.gromacs.org. |
8 | * |
9 | * GROMACS is free software; you can redistribute it and/or |
10 | * modify it under the terms of the GNU Lesser General Public License |
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 |
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33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS c kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | /* |
50 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_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_ElecEwSh_VdwLJSh_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; |
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 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
154 | rcutoff = fr->rcoulomb; |
155 | rcutoff2 = rcutoff*rcutoff; |
156 | |
157 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
158 | rvdw = fr->rvdw; |
159 | |
160 | outeriter = 0; |
161 | inneriter = 0; |
162 | |
163 | /* Start outer loop over neighborlists */ |
164 | for(iidx=0; iidx<nri; iidx++) |
165 | { |
166 | /* Load shift vector for this list */ |
167 | i_shift_offset = DIM3*shiftidx[iidx]; |
168 | shX = shiftvec[i_shift_offset+XX0]; |
169 | shY = shiftvec[i_shift_offset+YY1]; |
170 | shZ = shiftvec[i_shift_offset+ZZ2]; |
171 | |
172 | /* Load limits for loop over neighbors */ |
173 | j_index_start = jindex[iidx]; |
174 | j_index_end = jindex[iidx+1]; |
175 | |
176 | /* Get outer coordinate index */ |
177 | inr = iinr[iidx]; |
178 | i_coord_offset = DIM3*inr; |
179 | |
180 | /* Load i particle coords and add shift vector */ |
181 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
182 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
183 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
184 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
185 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
186 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
187 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
188 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
189 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
190 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
191 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
192 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
193 | |
194 | fix0 = 0.0; |
195 | fiy0 = 0.0; |
196 | fiz0 = 0.0; |
197 | fix1 = 0.0; |
198 | fiy1 = 0.0; |
199 | fiz1 = 0.0; |
200 | fix2 = 0.0; |
201 | fiy2 = 0.0; |
202 | fiz2 = 0.0; |
203 | fix3 = 0.0; |
204 | fiy3 = 0.0; |
205 | fiz3 = 0.0; |
206 | |
207 | /* Reset potential sums */ |
208 | velecsum = 0.0; |
209 | vvdwsum = 0.0; |
210 | |
211 | /* Start inner kernel loop */ |
212 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
213 | { |
214 | /* Get j neighbor index, and coordinate index */ |
215 | jnr = jjnr[jidx]; |
216 | j_coord_offset = DIM3*jnr; |
217 | |
218 | /* load j atom coordinates */ |
219 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
220 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
221 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
222 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
223 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
224 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
225 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
226 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
227 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
228 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
229 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
230 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
231 | |
232 | /* Calculate displacement vector */ |
233 | dx00 = ix0 - jx0; |
234 | dy00 = iy0 - jy0; |
235 | dz00 = iz0 - jz0; |
236 | dx11 = ix1 - jx1; |
237 | dy11 = iy1 - jy1; |
238 | dz11 = iz1 - jz1; |
239 | dx12 = ix1 - jx2; |
240 | dy12 = iy1 - jy2; |
241 | dz12 = iz1 - jz2; |
242 | dx13 = ix1 - jx3; |
243 | dy13 = iy1 - jy3; |
244 | dz13 = iz1 - jz3; |
245 | dx21 = ix2 - jx1; |
246 | dy21 = iy2 - jy1; |
247 | dz21 = iz2 - jz1; |
248 | dx22 = ix2 - jx2; |
249 | dy22 = iy2 - jy2; |
250 | dz22 = iz2 - jz2; |
251 | dx23 = ix2 - jx3; |
252 | dy23 = iy2 - jy3; |
253 | dz23 = iz2 - jz3; |
254 | dx31 = ix3 - jx1; |
255 | dy31 = iy3 - jy1; |
256 | dz31 = iz3 - jz1; |
257 | dx32 = ix3 - jx2; |
258 | dy32 = iy3 - jy2; |
259 | dz32 = iz3 - jz2; |
260 | dx33 = ix3 - jx3; |
261 | dy33 = iy3 - jy3; |
262 | dz33 = iz3 - jz3; |
263 | |
264 | /* Calculate squared distance and things based on it */ |
265 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
266 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
267 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
268 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
269 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
270 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
271 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
272 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
273 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
274 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
275 | |
276 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
277 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
278 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
279 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
280 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
281 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
282 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
283 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
284 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
285 | |
286 | rinvsq00 = 1.0/rsq00; |
287 | rinvsq11 = rinv11*rinv11; |
288 | rinvsq12 = rinv12*rinv12; |
289 | rinvsq13 = rinv13*rinv13; |
290 | rinvsq21 = rinv21*rinv21; |
291 | rinvsq22 = rinv22*rinv22; |
292 | rinvsq23 = rinv23*rinv23; |
293 | rinvsq31 = rinv31*rinv31; |
294 | rinvsq32 = rinv32*rinv32; |
295 | rinvsq33 = rinv33*rinv33; |
296 | |
297 | /************************** |
298 | * CALCULATE INTERACTIONS * |
299 | **************************/ |
300 | |
301 | if (rsq00<rcutoff2) |
302 | { |
303 | |
304 | /* LENNARD-JONES DISPERSION/REPULSION */ |
305 | |
306 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
307 | vvdw6 = c6_00*rinvsix; |
308 | vvdw12 = c12_00*rinvsix*rinvsix; |
309 | vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0); |
310 | fvdw = (vvdw12-vvdw6)*rinvsq00; |
311 | |
312 | /* Update potential sums from outer loop */ |
313 | vvdwsum += vvdw; |
314 | |
315 | fscal = fvdw; |
316 | |
317 | /* Calculate temporary vectorial force */ |
318 | tx = fscal*dx00; |
319 | ty = fscal*dy00; |
320 | tz = fscal*dz00; |
321 | |
322 | /* Update vectorial force */ |
323 | fix0 += tx; |
324 | fiy0 += ty; |
325 | fiz0 += tz; |
326 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
327 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
328 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
329 | |
330 | } |
331 | |
332 | /************************** |
333 | * CALCULATE INTERACTIONS * |
334 | **************************/ |
335 | |
336 | if (rsq11<rcutoff2) |
337 | { |
338 | |
339 | r11 = rsq11*rinv11; |
340 | |
341 | /* EWALD ELECTROSTATICS */ |
342 | |
343 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
344 | ewrt = r11*ewtabscale; |
345 | ewitab = ewrt; |
346 | eweps = ewrt-ewitab; |
347 | ewitab = 4*ewitab; |
348 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
349 | velec = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
350 | felec = qq11*rinv11*(rinvsq11-felec); |
351 | |
352 | /* Update potential sums from outer loop */ |
353 | velecsum += velec; |
354 | |
355 | fscal = felec; |
356 | |
357 | /* Calculate temporary vectorial force */ |
358 | tx = fscal*dx11; |
359 | ty = fscal*dy11; |
360 | tz = fscal*dz11; |
361 | |
362 | /* Update vectorial force */ |
363 | fix1 += tx; |
364 | fiy1 += ty; |
365 | fiz1 += tz; |
366 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
367 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
368 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
369 | |
370 | } |
371 | |
372 | /************************** |
373 | * CALCULATE INTERACTIONS * |
374 | **************************/ |
375 | |
376 | if (rsq12<rcutoff2) |
377 | { |
378 | |
379 | r12 = rsq12*rinv12; |
380 | |
381 | /* EWALD ELECTROSTATICS */ |
382 | |
383 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
384 | ewrt = r12*ewtabscale; |
385 | ewitab = ewrt; |
386 | eweps = ewrt-ewitab; |
387 | ewitab = 4*ewitab; |
388 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
389 | velec = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
390 | felec = qq12*rinv12*(rinvsq12-felec); |
391 | |
392 | /* Update potential sums from outer loop */ |
393 | velecsum += velec; |
394 | |
395 | fscal = felec; |
396 | |
397 | /* Calculate temporary vectorial force */ |
398 | tx = fscal*dx12; |
399 | ty = fscal*dy12; |
400 | tz = fscal*dz12; |
401 | |
402 | /* Update vectorial force */ |
403 | fix1 += tx; |
404 | fiy1 += ty; |
405 | fiz1 += tz; |
406 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
407 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
408 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
409 | |
410 | } |
411 | |
412 | /************************** |
413 | * CALCULATE INTERACTIONS * |
414 | **************************/ |
415 | |
416 | if (rsq13<rcutoff2) |
417 | { |
418 | |
419 | r13 = rsq13*rinv13; |
420 | |
421 | /* EWALD ELECTROSTATICS */ |
422 | |
423 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
424 | ewrt = r13*ewtabscale; |
425 | ewitab = ewrt; |
426 | eweps = ewrt-ewitab; |
427 | ewitab = 4*ewitab; |
428 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
429 | velec = qq13*((rinv13-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
430 | felec = qq13*rinv13*(rinvsq13-felec); |
431 | |
432 | /* Update potential sums from outer loop */ |
433 | velecsum += velec; |
434 | |
435 | fscal = felec; |
436 | |
437 | /* Calculate temporary vectorial force */ |
438 | tx = fscal*dx13; |
439 | ty = fscal*dy13; |
440 | tz = fscal*dz13; |
441 | |
442 | /* Update vectorial force */ |
443 | fix1 += tx; |
444 | fiy1 += ty; |
445 | fiz1 += tz; |
446 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
447 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
448 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
449 | |
450 | } |
451 | |
452 | /************************** |
453 | * CALCULATE INTERACTIONS * |
454 | **************************/ |
455 | |
456 | if (rsq21<rcutoff2) |
457 | { |
458 | |
459 | r21 = rsq21*rinv21; |
460 | |
461 | /* EWALD ELECTROSTATICS */ |
462 | |
463 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
464 | ewrt = r21*ewtabscale; |
465 | ewitab = ewrt; |
466 | eweps = ewrt-ewitab; |
467 | ewitab = 4*ewitab; |
468 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
469 | velec = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
470 | felec = qq21*rinv21*(rinvsq21-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*dx21; |
479 | ty = fscal*dy21; |
480 | tz = fscal*dz21; |
481 | |
482 | /* Update vectorial force */ |
483 | fix2 += tx; |
484 | fiy2 += ty; |
485 | fiz2 += tz; |
486 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
487 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
488 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
489 | |
490 | } |
491 | |
492 | /************************** |
493 | * CALCULATE INTERACTIONS * |
494 | **************************/ |
495 | |
496 | if (rsq22<rcutoff2) |
497 | { |
498 | |
499 | r22 = rsq22*rinv22; |
500 | |
501 | /* EWALD ELECTROSTATICS */ |
502 | |
503 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
504 | ewrt = r22*ewtabscale; |
505 | ewitab = ewrt; |
506 | eweps = ewrt-ewitab; |
507 | ewitab = 4*ewitab; |
508 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
509 | velec = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
510 | felec = qq22*rinv22*(rinvsq22-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*dx22; |
519 | ty = fscal*dy22; |
520 | tz = fscal*dz22; |
521 | |
522 | /* Update vectorial force */ |
523 | fix2 += tx; |
524 | fiy2 += ty; |
525 | fiz2 += tz; |
526 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
527 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
528 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
529 | |
530 | } |
531 | |
532 | /************************** |
533 | * CALCULATE INTERACTIONS * |
534 | **************************/ |
535 | |
536 | if (rsq23<rcutoff2) |
537 | { |
538 | |
539 | r23 = rsq23*rinv23; |
540 | |
541 | /* EWALD ELECTROSTATICS */ |
542 | |
543 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
544 | ewrt = r23*ewtabscale; |
545 | ewitab = ewrt; |
546 | eweps = ewrt-ewitab; |
547 | ewitab = 4*ewitab; |
548 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
549 | velec = qq23*((rinv23-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
550 | felec = qq23*rinv23*(rinvsq23-felec); |
551 | |
552 | /* Update potential sums from outer loop */ |
553 | velecsum += velec; |
554 | |
555 | fscal = felec; |
556 | |
557 | /* Calculate temporary vectorial force */ |
558 | tx = fscal*dx23; |
559 | ty = fscal*dy23; |
560 | tz = fscal*dz23; |
561 | |
562 | /* Update vectorial force */ |
563 | fix2 += tx; |
564 | fiy2 += ty; |
565 | fiz2 += tz; |
566 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
567 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
568 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
569 | |
570 | } |
571 | |
572 | /************************** |
573 | * CALCULATE INTERACTIONS * |
574 | **************************/ |
575 | |
576 | if (rsq31<rcutoff2) |
577 | { |
578 | |
579 | r31 = rsq31*rinv31; |
580 | |
581 | /* EWALD ELECTROSTATICS */ |
582 | |
583 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
584 | ewrt = r31*ewtabscale; |
585 | ewitab = ewrt; |
586 | eweps = ewrt-ewitab; |
587 | ewitab = 4*ewitab; |
588 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
589 | velec = qq31*((rinv31-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
590 | felec = qq31*rinv31*(rinvsq31-felec); |
591 | |
592 | /* Update potential sums from outer loop */ |
593 | velecsum += velec; |
594 | |
595 | fscal = felec; |
596 | |
597 | /* Calculate temporary vectorial force */ |
598 | tx = fscal*dx31; |
599 | ty = fscal*dy31; |
600 | tz = fscal*dz31; |
601 | |
602 | /* Update vectorial force */ |
603 | fix3 += tx; |
604 | fiy3 += ty; |
605 | fiz3 += tz; |
606 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
607 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
608 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
609 | |
610 | } |
611 | |
612 | /************************** |
613 | * CALCULATE INTERACTIONS * |
614 | **************************/ |
615 | |
616 | if (rsq32<rcutoff2) |
617 | { |
618 | |
619 | r32 = rsq32*rinv32; |
620 | |
621 | /* EWALD ELECTROSTATICS */ |
622 | |
623 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
624 | ewrt = r32*ewtabscale; |
625 | ewitab = ewrt; |
626 | eweps = ewrt-ewitab; |
627 | ewitab = 4*ewitab; |
628 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
629 | velec = qq32*((rinv32-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
630 | felec = qq32*rinv32*(rinvsq32-felec); |
631 | |
632 | /* Update potential sums from outer loop */ |
633 | velecsum += velec; |
634 | |
635 | fscal = felec; |
636 | |
637 | /* Calculate temporary vectorial force */ |
638 | tx = fscal*dx32; |
639 | ty = fscal*dy32; |
640 | tz = fscal*dz32; |
641 | |
642 | /* Update vectorial force */ |
643 | fix3 += tx; |
644 | fiy3 += ty; |
645 | fiz3 += tz; |
646 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
647 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
648 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
649 | |
650 | } |
651 | |
652 | /************************** |
653 | * CALCULATE INTERACTIONS * |
654 | **************************/ |
655 | |
656 | if (rsq33<rcutoff2) |
657 | { |
658 | |
659 | r33 = rsq33*rinv33; |
660 | |
661 | /* EWALD ELECTROSTATICS */ |
662 | |
663 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
664 | ewrt = r33*ewtabscale; |
665 | ewitab = ewrt; |
666 | eweps = ewrt-ewitab; |
667 | ewitab = 4*ewitab; |
668 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
669 | velec = qq33*((rinv33-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
670 | felec = qq33*rinv33*(rinvsq33-felec); |
671 | |
672 | /* Update potential sums from outer loop */ |
673 | velecsum += velec; |
674 | |
675 | fscal = felec; |
676 | |
677 | /* Calculate temporary vectorial force */ |
678 | tx = fscal*dx33; |
679 | ty = fscal*dy33; |
680 | tz = fscal*dz33; |
681 | |
682 | /* Update vectorial force */ |
683 | fix3 += tx; |
684 | fiy3 += ty; |
685 | fiz3 += tz; |
686 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
687 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
688 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
689 | |
690 | } |
691 | |
692 | /* Inner loop uses 406 flops */ |
693 | } |
694 | /* End of innermost loop */ |
695 | |
696 | tx = ty = tz = 0; |
697 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
698 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
699 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
700 | tx += fix0; |
701 | ty += fiy0; |
702 | tz += fiz0; |
703 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
704 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
705 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
706 | tx += fix1; |
707 | ty += fiy1; |
708 | tz += fiz1; |
709 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
710 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
711 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
712 | tx += fix2; |
713 | ty += fiy2; |
714 | tz += fiz2; |
715 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
716 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
717 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
718 | tx += fix3; |
719 | ty += fiy3; |
720 | tz += fiz3; |
721 | fshift[i_shift_offset+XX0] += tx; |
722 | fshift[i_shift_offset+YY1] += ty; |
723 | fshift[i_shift_offset+ZZ2] += tz; |
724 | |
725 | ggid = gid[iidx]; |
726 | /* Update potential energies */ |
727 | kernel_data->energygrp_elec[ggid] += velecsum; |
728 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
729 | |
730 | /* Increment number of inner iterations */ |
731 | inneriter += j_index_end - j_index_start; |
732 | |
733 | /* Outer loop uses 41 flops */ |
734 | } |
735 | |
736 | /* Increment number of outer iterations */ |
737 | outeriter += nri; |
738 | |
739 | /* Update outer/inner flops */ |
740 | |
741 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*406)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*41 + inneriter*406; |
742 | } |
743 | /* |
744 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_c |
745 | * Electrostatics interaction: Ewald |
746 | * VdW interaction: LennardJones |
747 | * Geometry: Water4-Water4 |
748 | * Calculate force/pot: Force |
749 | */ |
750 | void |
751 | nb_kernel_ElecEwSh_VdwLJSh_GeomW4W4_F_c |
752 | (t_nblist * gmx_restrict__restrict nlist, |
753 | rvec * gmx_restrict__restrict xx, |
754 | rvec * gmx_restrict__restrict ff, |
755 | t_forcerec * gmx_restrict__restrict fr, |
756 | t_mdatoms * gmx_restrict__restrict mdatoms, |
757 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
758 | t_nrnb * gmx_restrict__restrict nrnb) |
759 | { |
760 | int i_shift_offset,i_coord_offset,j_coord_offset; |
761 | int j_index_start,j_index_end; |
762 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
763 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
764 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
765 | real *shiftvec,*fshift,*x,*f; |
766 | int vdwioffset0; |
767 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
768 | int vdwioffset1; |
769 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
770 | int vdwioffset2; |
771 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
772 | int vdwioffset3; |
773 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
774 | int vdwjidx0; |
775 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
776 | int vdwjidx1; |
777 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
778 | int vdwjidx2; |
779 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
780 | int vdwjidx3; |
781 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
782 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
783 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
784 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
785 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
786 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
787 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
788 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
789 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
790 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
791 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
792 | real velec,felec,velecsum,facel,crf,krf,krf2; |
793 | real *charge; |
794 | int nvdwtype; |
795 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
796 | int *vdwtype; |
797 | real *vdwparam; |
798 | int ewitab; |
799 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
800 | real *ewtab; |
801 | |
802 | x = xx[0]; |
803 | f = ff[0]; |
804 | |
805 | nri = nlist->nri; |
806 | iinr = nlist->iinr; |
807 | jindex = nlist->jindex; |
808 | jjnr = nlist->jjnr; |
809 | shiftidx = nlist->shift; |
810 | gid = nlist->gid; |
811 | shiftvec = fr->shift_vec[0]; |
812 | fshift = fr->fshift[0]; |
813 | facel = fr->epsfac; |
814 | charge = mdatoms->chargeA; |
815 | nvdwtype = fr->ntype; |
816 | vdwparam = fr->nbfp; |
817 | vdwtype = mdatoms->typeA; |
818 | |
819 | sh_ewald = fr->ic->sh_ewald; |
820 | ewtab = fr->ic->tabq_coul_F; |
821 | ewtabscale = fr->ic->tabq_scale; |
822 | ewtabhalfspace = 0.5/ewtabscale; |
Value stored to 'ewtabhalfspace' is never read | |
823 | |
824 | /* Setup water-specific parameters */ |
825 | inr = nlist->iinr[0]; |
826 | iq1 = facel*charge[inr+1]; |
827 | iq2 = facel*charge[inr+2]; |
828 | iq3 = facel*charge[inr+3]; |
829 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
830 | |
831 | jq1 = charge[inr+1]; |
832 | jq2 = charge[inr+2]; |
833 | jq3 = charge[inr+3]; |
834 | vdwjidx0 = 2*vdwtype[inr+0]; |
835 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
836 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
837 | qq11 = iq1*jq1; |
838 | qq12 = iq1*jq2; |
839 | qq13 = iq1*jq3; |
840 | qq21 = iq2*jq1; |
841 | qq22 = iq2*jq2; |
842 | qq23 = iq2*jq3; |
843 | qq31 = iq3*jq1; |
844 | qq32 = iq3*jq2; |
845 | qq33 = iq3*jq3; |
846 | |
847 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
848 | rcutoff = fr->rcoulomb; |
849 | rcutoff2 = rcutoff*rcutoff; |
850 | |
851 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
852 | rvdw = fr->rvdw; |
853 | |
854 | outeriter = 0; |
855 | inneriter = 0; |
856 | |
857 | /* Start outer loop over neighborlists */ |
858 | for(iidx=0; iidx<nri; iidx++) |
859 | { |
860 | /* Load shift vector for this list */ |
861 | i_shift_offset = DIM3*shiftidx[iidx]; |
862 | shX = shiftvec[i_shift_offset+XX0]; |
863 | shY = shiftvec[i_shift_offset+YY1]; |
864 | shZ = shiftvec[i_shift_offset+ZZ2]; |
865 | |
866 | /* Load limits for loop over neighbors */ |
867 | j_index_start = jindex[iidx]; |
868 | j_index_end = jindex[iidx+1]; |
869 | |
870 | /* Get outer coordinate index */ |
871 | inr = iinr[iidx]; |
872 | i_coord_offset = DIM3*inr; |
873 | |
874 | /* Load i particle coords and add shift vector */ |
875 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
876 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
877 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
878 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
879 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
880 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
881 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
882 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
883 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
884 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
885 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
886 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
887 | |
888 | fix0 = 0.0; |
889 | fiy0 = 0.0; |
890 | fiz0 = 0.0; |
891 | fix1 = 0.0; |
892 | fiy1 = 0.0; |
893 | fiz1 = 0.0; |
894 | fix2 = 0.0; |
895 | fiy2 = 0.0; |
896 | fiz2 = 0.0; |
897 | fix3 = 0.0; |
898 | fiy3 = 0.0; |
899 | fiz3 = 0.0; |
900 | |
901 | /* Start inner kernel loop */ |
902 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
903 | { |
904 | /* Get j neighbor index, and coordinate index */ |
905 | jnr = jjnr[jidx]; |
906 | j_coord_offset = DIM3*jnr; |
907 | |
908 | /* load j atom coordinates */ |
909 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
910 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
911 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
912 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
913 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
914 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
915 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
916 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
917 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
918 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
919 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
920 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
921 | |
922 | /* Calculate displacement vector */ |
923 | dx00 = ix0 - jx0; |
924 | dy00 = iy0 - jy0; |
925 | dz00 = iz0 - jz0; |
926 | dx11 = ix1 - jx1; |
927 | dy11 = iy1 - jy1; |
928 | dz11 = iz1 - jz1; |
929 | dx12 = ix1 - jx2; |
930 | dy12 = iy1 - jy2; |
931 | dz12 = iz1 - jz2; |
932 | dx13 = ix1 - jx3; |
933 | dy13 = iy1 - jy3; |
934 | dz13 = iz1 - jz3; |
935 | dx21 = ix2 - jx1; |
936 | dy21 = iy2 - jy1; |
937 | dz21 = iz2 - jz1; |
938 | dx22 = ix2 - jx2; |
939 | dy22 = iy2 - jy2; |
940 | dz22 = iz2 - jz2; |
941 | dx23 = ix2 - jx3; |
942 | dy23 = iy2 - jy3; |
943 | dz23 = iz2 - jz3; |
944 | dx31 = ix3 - jx1; |
945 | dy31 = iy3 - jy1; |
946 | dz31 = iz3 - jz1; |
947 | dx32 = ix3 - jx2; |
948 | dy32 = iy3 - jy2; |
949 | dz32 = iz3 - jz2; |
950 | dx33 = ix3 - jx3; |
951 | dy33 = iy3 - jy3; |
952 | dz33 = iz3 - jz3; |
953 | |
954 | /* Calculate squared distance and things based on it */ |
955 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
956 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
957 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
958 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
959 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
960 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
961 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
962 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
963 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
964 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
965 | |
966 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
967 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
968 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
969 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
970 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
971 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
972 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
973 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
974 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
975 | |
976 | rinvsq00 = 1.0/rsq00; |
977 | rinvsq11 = rinv11*rinv11; |
978 | rinvsq12 = rinv12*rinv12; |
979 | rinvsq13 = rinv13*rinv13; |
980 | rinvsq21 = rinv21*rinv21; |
981 | rinvsq22 = rinv22*rinv22; |
982 | rinvsq23 = rinv23*rinv23; |
983 | rinvsq31 = rinv31*rinv31; |
984 | rinvsq32 = rinv32*rinv32; |
985 | rinvsq33 = rinv33*rinv33; |
986 | |
987 | /************************** |
988 | * CALCULATE INTERACTIONS * |
989 | **************************/ |
990 | |
991 | if (rsq00<rcutoff2) |
992 | { |
993 | |
994 | /* LENNARD-JONES DISPERSION/REPULSION */ |
995 | |
996 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
997 | fvdw = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00; |
998 | |
999 | fscal = fvdw; |
1000 | |
1001 | /* Calculate temporary vectorial force */ |
1002 | tx = fscal*dx00; |
1003 | ty = fscal*dy00; |
1004 | tz = fscal*dz00; |
1005 | |
1006 | /* Update vectorial force */ |
1007 | fix0 += tx; |
1008 | fiy0 += ty; |
1009 | fiz0 += tz; |
1010 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1011 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1012 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1013 | |
1014 | } |
1015 | |
1016 | /************************** |
1017 | * CALCULATE INTERACTIONS * |
1018 | **************************/ |
1019 | |
1020 | if (rsq11<rcutoff2) |
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 | |
1051 | /************************** |
1052 | * CALCULATE INTERACTIONS * |
1053 | **************************/ |
1054 | |
1055 | if (rsq12<rcutoff2) |
1056 | { |
1057 | |
1058 | r12 = rsq12*rinv12; |
1059 | |
1060 | /* EWALD ELECTROSTATICS */ |
1061 | |
1062 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1063 | ewrt = r12*ewtabscale; |
1064 | ewitab = ewrt; |
1065 | eweps = ewrt-ewitab; |
1066 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1067 | felec = qq12*rinv12*(rinvsq12-felec); |
1068 | |
1069 | fscal = felec; |
1070 | |
1071 | /* Calculate temporary vectorial force */ |
1072 | tx = fscal*dx12; |
1073 | ty = fscal*dy12; |
1074 | tz = fscal*dz12; |
1075 | |
1076 | /* Update vectorial force */ |
1077 | fix1 += tx; |
1078 | fiy1 += ty; |
1079 | fiz1 += tz; |
1080 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1081 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1082 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1083 | |
1084 | } |
1085 | |
1086 | /************************** |
1087 | * CALCULATE INTERACTIONS * |
1088 | **************************/ |
1089 | |
1090 | if (rsq13<rcutoff2) |
1091 | { |
1092 | |
1093 | r13 = rsq13*rinv13; |
1094 | |
1095 | /* EWALD ELECTROSTATICS */ |
1096 | |
1097 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1098 | ewrt = r13*ewtabscale; |
1099 | ewitab = ewrt; |
1100 | eweps = ewrt-ewitab; |
1101 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1102 | felec = qq13*rinv13*(rinvsq13-felec); |
1103 | |
1104 | fscal = felec; |
1105 | |
1106 | /* Calculate temporary vectorial force */ |
1107 | tx = fscal*dx13; |
1108 | ty = fscal*dy13; |
1109 | tz = fscal*dz13; |
1110 | |
1111 | /* Update vectorial force */ |
1112 | fix1 += tx; |
1113 | fiy1 += ty; |
1114 | fiz1 += tz; |
1115 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1116 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1117 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1118 | |
1119 | } |
1120 | |
1121 | /************************** |
1122 | * CALCULATE INTERACTIONS * |
1123 | **************************/ |
1124 | |
1125 | if (rsq21<rcutoff2) |
1126 | { |
1127 | |
1128 | r21 = rsq21*rinv21; |
1129 | |
1130 | /* EWALD ELECTROSTATICS */ |
1131 | |
1132 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1133 | ewrt = r21*ewtabscale; |
1134 | ewitab = ewrt; |
1135 | eweps = ewrt-ewitab; |
1136 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1137 | felec = qq21*rinv21*(rinvsq21-felec); |
1138 | |
1139 | fscal = felec; |
1140 | |
1141 | /* Calculate temporary vectorial force */ |
1142 | tx = fscal*dx21; |
1143 | ty = fscal*dy21; |
1144 | tz = fscal*dz21; |
1145 | |
1146 | /* Update vectorial force */ |
1147 | fix2 += tx; |
1148 | fiy2 += ty; |
1149 | fiz2 += tz; |
1150 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1151 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1152 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1153 | |
1154 | } |
1155 | |
1156 | /************************** |
1157 | * CALCULATE INTERACTIONS * |
1158 | **************************/ |
1159 | |
1160 | if (rsq22<rcutoff2) |
1161 | { |
1162 | |
1163 | r22 = rsq22*rinv22; |
1164 | |
1165 | /* EWALD ELECTROSTATICS */ |
1166 | |
1167 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1168 | ewrt = r22*ewtabscale; |
1169 | ewitab = ewrt; |
1170 | eweps = ewrt-ewitab; |
1171 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1172 | felec = qq22*rinv22*(rinvsq22-felec); |
1173 | |
1174 | fscal = felec; |
1175 | |
1176 | /* Calculate temporary vectorial force */ |
1177 | tx = fscal*dx22; |
1178 | ty = fscal*dy22; |
1179 | tz = fscal*dz22; |
1180 | |
1181 | /* Update vectorial force */ |
1182 | fix2 += tx; |
1183 | fiy2 += ty; |
1184 | fiz2 += tz; |
1185 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1186 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1187 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1188 | |
1189 | } |
1190 | |
1191 | /************************** |
1192 | * CALCULATE INTERACTIONS * |
1193 | **************************/ |
1194 | |
1195 | if (rsq23<rcutoff2) |
1196 | { |
1197 | |
1198 | r23 = rsq23*rinv23; |
1199 | |
1200 | /* EWALD ELECTROSTATICS */ |
1201 | |
1202 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1203 | ewrt = r23*ewtabscale; |
1204 | ewitab = ewrt; |
1205 | eweps = ewrt-ewitab; |
1206 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1207 | felec = qq23*rinv23*(rinvsq23-felec); |
1208 | |
1209 | fscal = felec; |
1210 | |
1211 | /* Calculate temporary vectorial force */ |
1212 | tx = fscal*dx23; |
1213 | ty = fscal*dy23; |
1214 | tz = fscal*dz23; |
1215 | |
1216 | /* Update vectorial force */ |
1217 | fix2 += tx; |
1218 | fiy2 += ty; |
1219 | fiz2 += tz; |
1220 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1221 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1222 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1223 | |
1224 | } |
1225 | |
1226 | /************************** |
1227 | * CALCULATE INTERACTIONS * |
1228 | **************************/ |
1229 | |
1230 | if (rsq31<rcutoff2) |
1231 | { |
1232 | |
1233 | r31 = rsq31*rinv31; |
1234 | |
1235 | /* EWALD ELECTROSTATICS */ |
1236 | |
1237 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1238 | ewrt = r31*ewtabscale; |
1239 | ewitab = ewrt; |
1240 | eweps = ewrt-ewitab; |
1241 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1242 | felec = qq31*rinv31*(rinvsq31-felec); |
1243 | |
1244 | fscal = felec; |
1245 | |
1246 | /* Calculate temporary vectorial force */ |
1247 | tx = fscal*dx31; |
1248 | ty = fscal*dy31; |
1249 | tz = fscal*dz31; |
1250 | |
1251 | /* Update vectorial force */ |
1252 | fix3 += tx; |
1253 | fiy3 += ty; |
1254 | fiz3 += tz; |
1255 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1256 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1257 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1258 | |
1259 | } |
1260 | |
1261 | /************************** |
1262 | * CALCULATE INTERACTIONS * |
1263 | **************************/ |
1264 | |
1265 | if (rsq32<rcutoff2) |
1266 | { |
1267 | |
1268 | r32 = rsq32*rinv32; |
1269 | |
1270 | /* EWALD ELECTROSTATICS */ |
1271 | |
1272 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1273 | ewrt = r32*ewtabscale; |
1274 | ewitab = ewrt; |
1275 | eweps = ewrt-ewitab; |
1276 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1277 | felec = qq32*rinv32*(rinvsq32-felec); |
1278 | |
1279 | fscal = felec; |
1280 | |
1281 | /* Calculate temporary vectorial force */ |
1282 | tx = fscal*dx32; |
1283 | ty = fscal*dy32; |
1284 | tz = fscal*dz32; |
1285 | |
1286 | /* Update vectorial force */ |
1287 | fix3 += tx; |
1288 | fiy3 += ty; |
1289 | fiz3 += tz; |
1290 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1291 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1292 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1293 | |
1294 | } |
1295 | |
1296 | /************************** |
1297 | * CALCULATE INTERACTIONS * |
1298 | **************************/ |
1299 | |
1300 | if (rsq33<rcutoff2) |
1301 | { |
1302 | |
1303 | r33 = rsq33*rinv33; |
1304 | |
1305 | /* EWALD ELECTROSTATICS */ |
1306 | |
1307 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1308 | ewrt = r33*ewtabscale; |
1309 | ewitab = ewrt; |
1310 | eweps = ewrt-ewitab; |
1311 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1312 | felec = qq33*rinv33*(rinvsq33-felec); |
1313 | |
1314 | fscal = felec; |
1315 | |
1316 | /* Calculate temporary vectorial force */ |
1317 | tx = fscal*dx33; |
1318 | ty = fscal*dy33; |
1319 | tz = fscal*dz33; |
1320 | |
1321 | /* Update vectorial force */ |
1322 | fix3 += tx; |
1323 | fiy3 += ty; |
1324 | fiz3 += tz; |
1325 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1326 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1327 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1328 | |
1329 | } |
1330 | |
1331 | /* Inner loop uses 324 flops */ |
1332 | } |
1333 | /* End of innermost loop */ |
1334 | |
1335 | tx = ty = tz = 0; |
1336 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1337 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1338 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1339 | tx += fix0; |
1340 | ty += fiy0; |
1341 | tz += fiz0; |
1342 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1343 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1344 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1345 | tx += fix1; |
1346 | ty += fiy1; |
1347 | tz += fiz1; |
1348 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1349 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1350 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1351 | tx += fix2; |
1352 | ty += fiy2; |
1353 | tz += fiz2; |
1354 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1355 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1356 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1357 | tx += fix3; |
1358 | ty += fiy3; |
1359 | tz += fiz3; |
1360 | fshift[i_shift_offset+XX0] += tx; |
1361 | fshift[i_shift_offset+YY1] += ty; |
1362 | fshift[i_shift_offset+ZZ2] += tz; |
1363 | |
1364 | /* Increment number of inner iterations */ |
1365 | inneriter += j_index_end - j_index_start; |
1366 | |
1367 | /* Outer loop uses 39 flops */ |
1368 | } |
1369 | |
1370 | /* Increment number of outer iterations */ |
1371 | outeriter += nri; |
1372 | |
1373 | /* Update outer/inner flops */ |
1374 | |
1375 | 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; |
1376 | } |