File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_c.c |
Location: | line 892, column 5 |
Description: | Value stored to 'rvdw' 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 |
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18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
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33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS c kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | /* |
50 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: LJEwald |
53 | * Geometry: Water4-Water4 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSh_VdwLJEwSh_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 | real c6grid_00; |
105 | real c6grid_11; |
106 | real c6grid_12; |
107 | real c6grid_13; |
108 | real c6grid_21; |
109 | real c6grid_22; |
110 | real c6grid_23; |
111 | real c6grid_31; |
112 | real c6grid_32; |
113 | real c6grid_33; |
114 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
115 | real *vdwgridparam; |
116 | int ewitab; |
117 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
118 | real *ewtab; |
119 | |
120 | x = xx[0]; |
121 | f = ff[0]; |
122 | |
123 | nri = nlist->nri; |
124 | iinr = nlist->iinr; |
125 | jindex = nlist->jindex; |
126 | jjnr = nlist->jjnr; |
127 | shiftidx = nlist->shift; |
128 | gid = nlist->gid; |
129 | shiftvec = fr->shift_vec[0]; |
130 | fshift = fr->fshift[0]; |
131 | facel = fr->epsfac; |
132 | charge = mdatoms->chargeA; |
133 | nvdwtype = fr->ntype; |
134 | vdwparam = fr->nbfp; |
135 | vdwtype = mdatoms->typeA; |
136 | vdwgridparam = fr->ljpme_c6grid; |
137 | ewclj = fr->ewaldcoeff_lj; |
138 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
139 | ewclj2 = ewclj*ewclj; |
140 | ewclj6 = ewclj2*ewclj2*ewclj2; |
141 | |
142 | sh_ewald = fr->ic->sh_ewald; |
143 | ewtab = fr->ic->tabq_coul_FDV0; |
144 | ewtabscale = fr->ic->tabq_scale; |
145 | ewtabhalfspace = 0.5/ewtabscale; |
146 | |
147 | /* Setup water-specific parameters */ |
148 | inr = nlist->iinr[0]; |
149 | iq1 = facel*charge[inr+1]; |
150 | iq2 = facel*charge[inr+2]; |
151 | iq3 = facel*charge[inr+3]; |
152 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
153 | |
154 | jq1 = charge[inr+1]; |
155 | jq2 = charge[inr+2]; |
156 | jq3 = charge[inr+3]; |
157 | vdwjidx0 = 2*vdwtype[inr+0]; |
158 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
159 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
160 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
161 | qq11 = iq1*jq1; |
162 | qq12 = iq1*jq2; |
163 | qq13 = iq1*jq3; |
164 | qq21 = iq2*jq1; |
165 | qq22 = iq2*jq2; |
166 | qq23 = iq2*jq3; |
167 | qq31 = iq3*jq1; |
168 | qq32 = iq3*jq2; |
169 | qq33 = iq3*jq3; |
170 | |
171 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
172 | rcutoff = fr->rcoulomb; |
173 | rcutoff2 = rcutoff*rcutoff; |
174 | |
175 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
176 | rvdw = fr->rvdw; |
177 | |
178 | outeriter = 0; |
179 | inneriter = 0; |
180 | |
181 | /* Start outer loop over neighborlists */ |
182 | for(iidx=0; iidx<nri; iidx++) |
183 | { |
184 | /* Load shift vector for this list */ |
185 | i_shift_offset = DIM3*shiftidx[iidx]; |
186 | shX = shiftvec[i_shift_offset+XX0]; |
187 | shY = shiftvec[i_shift_offset+YY1]; |
188 | shZ = shiftvec[i_shift_offset+ZZ2]; |
189 | |
190 | /* Load limits for loop over neighbors */ |
191 | j_index_start = jindex[iidx]; |
192 | j_index_end = jindex[iidx+1]; |
193 | |
194 | /* Get outer coordinate index */ |
195 | inr = iinr[iidx]; |
196 | i_coord_offset = DIM3*inr; |
197 | |
198 | /* Load i particle coords and add shift vector */ |
199 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
200 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
201 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
202 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
203 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
204 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
205 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
206 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
207 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
208 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
209 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
210 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
211 | |
212 | fix0 = 0.0; |
213 | fiy0 = 0.0; |
214 | fiz0 = 0.0; |
215 | fix1 = 0.0; |
216 | fiy1 = 0.0; |
217 | fiz1 = 0.0; |
218 | fix2 = 0.0; |
219 | fiy2 = 0.0; |
220 | fiz2 = 0.0; |
221 | fix3 = 0.0; |
222 | fiy3 = 0.0; |
223 | fiz3 = 0.0; |
224 | |
225 | /* Reset potential sums */ |
226 | velecsum = 0.0; |
227 | vvdwsum = 0.0; |
228 | |
229 | /* Start inner kernel loop */ |
230 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
231 | { |
232 | /* Get j neighbor index, and coordinate index */ |
233 | jnr = jjnr[jidx]; |
234 | j_coord_offset = DIM3*jnr; |
235 | |
236 | /* load j atom coordinates */ |
237 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
238 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
239 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
240 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
241 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
242 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
243 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
244 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
245 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
246 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
247 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
248 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
249 | |
250 | /* Calculate displacement vector */ |
251 | dx00 = ix0 - jx0; |
252 | dy00 = iy0 - jy0; |
253 | dz00 = iz0 - jz0; |
254 | dx11 = ix1 - jx1; |
255 | dy11 = iy1 - jy1; |
256 | dz11 = iz1 - jz1; |
257 | dx12 = ix1 - jx2; |
258 | dy12 = iy1 - jy2; |
259 | dz12 = iz1 - jz2; |
260 | dx13 = ix1 - jx3; |
261 | dy13 = iy1 - jy3; |
262 | dz13 = iz1 - jz3; |
263 | dx21 = ix2 - jx1; |
264 | dy21 = iy2 - jy1; |
265 | dz21 = iz2 - jz1; |
266 | dx22 = ix2 - jx2; |
267 | dy22 = iy2 - jy2; |
268 | dz22 = iz2 - jz2; |
269 | dx23 = ix2 - jx3; |
270 | dy23 = iy2 - jy3; |
271 | dz23 = iz2 - jz3; |
272 | dx31 = ix3 - jx1; |
273 | dy31 = iy3 - jy1; |
274 | dz31 = iz3 - jz1; |
275 | dx32 = ix3 - jx2; |
276 | dy32 = iy3 - jy2; |
277 | dz32 = iz3 - jz2; |
278 | dx33 = ix3 - jx3; |
279 | dy33 = iy3 - jy3; |
280 | dz33 = iz3 - jz3; |
281 | |
282 | /* Calculate squared distance and things based on it */ |
283 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
284 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
285 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
286 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
287 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
288 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
289 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
290 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
291 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
292 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
293 | |
294 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
295 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
296 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
297 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
298 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
299 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
300 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
301 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
302 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
303 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
304 | |
305 | rinvsq00 = rinv00*rinv00; |
306 | rinvsq11 = rinv11*rinv11; |
307 | rinvsq12 = rinv12*rinv12; |
308 | rinvsq13 = rinv13*rinv13; |
309 | rinvsq21 = rinv21*rinv21; |
310 | rinvsq22 = rinv22*rinv22; |
311 | rinvsq23 = rinv23*rinv23; |
312 | rinvsq31 = rinv31*rinv31; |
313 | rinvsq32 = rinv32*rinv32; |
314 | rinvsq33 = rinv33*rinv33; |
315 | |
316 | /************************** |
317 | * CALCULATE INTERACTIONS * |
318 | **************************/ |
319 | |
320 | if (rsq00<rcutoff2) |
321 | { |
322 | |
323 | r00 = rsq00*rinv00; |
324 | |
325 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
326 | ewcljrsq = ewclj2*rsq00; |
327 | exponent = exp(-ewcljrsq); |
328 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
329 | vvdw6 = (c6_00-c6grid_00*(1.0-poly))*rinvsix; |
330 | vvdw12 = c12_00*rinvsix*rinvsix; |
331 | vvdw = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6 - c6grid_00*sh_lj_ewald)*(1.0/6.0); |
332 | fvdw = (vvdw12 - vvdw6 - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
333 | |
334 | /* Update potential sums from outer loop */ |
335 | vvdwsum += vvdw; |
336 | |
337 | fscal = fvdw; |
338 | |
339 | /* Calculate temporary vectorial force */ |
340 | tx = fscal*dx00; |
341 | ty = fscal*dy00; |
342 | tz = fscal*dz00; |
343 | |
344 | /* Update vectorial force */ |
345 | fix0 += tx; |
346 | fiy0 += ty; |
347 | fiz0 += tz; |
348 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
349 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
350 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
351 | |
352 | } |
353 | |
354 | /************************** |
355 | * CALCULATE INTERACTIONS * |
356 | **************************/ |
357 | |
358 | if (rsq11<rcutoff2) |
359 | { |
360 | |
361 | r11 = rsq11*rinv11; |
362 | |
363 | /* EWALD ELECTROSTATICS */ |
364 | |
365 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
366 | ewrt = r11*ewtabscale; |
367 | ewitab = ewrt; |
368 | eweps = ewrt-ewitab; |
369 | ewitab = 4*ewitab; |
370 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
371 | velec = qq11*((rinv11-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
372 | felec = qq11*rinv11*(rinvsq11-felec); |
373 | |
374 | /* Update potential sums from outer loop */ |
375 | velecsum += velec; |
376 | |
377 | fscal = felec; |
378 | |
379 | /* Calculate temporary vectorial force */ |
380 | tx = fscal*dx11; |
381 | ty = fscal*dy11; |
382 | tz = fscal*dz11; |
383 | |
384 | /* Update vectorial force */ |
385 | fix1 += tx; |
386 | fiy1 += ty; |
387 | fiz1 += tz; |
388 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
389 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
390 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
391 | |
392 | } |
393 | |
394 | /************************** |
395 | * CALCULATE INTERACTIONS * |
396 | **************************/ |
397 | |
398 | if (rsq12<rcutoff2) |
399 | { |
400 | |
401 | r12 = rsq12*rinv12; |
402 | |
403 | /* EWALD ELECTROSTATICS */ |
404 | |
405 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
406 | ewrt = r12*ewtabscale; |
407 | ewitab = ewrt; |
408 | eweps = ewrt-ewitab; |
409 | ewitab = 4*ewitab; |
410 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
411 | velec = qq12*((rinv12-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
412 | felec = qq12*rinv12*(rinvsq12-felec); |
413 | |
414 | /* Update potential sums from outer loop */ |
415 | velecsum += velec; |
416 | |
417 | fscal = felec; |
418 | |
419 | /* Calculate temporary vectorial force */ |
420 | tx = fscal*dx12; |
421 | ty = fscal*dy12; |
422 | tz = fscal*dz12; |
423 | |
424 | /* Update vectorial force */ |
425 | fix1 += tx; |
426 | fiy1 += ty; |
427 | fiz1 += tz; |
428 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
429 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
430 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
431 | |
432 | } |
433 | |
434 | /************************** |
435 | * CALCULATE INTERACTIONS * |
436 | **************************/ |
437 | |
438 | if (rsq13<rcutoff2) |
439 | { |
440 | |
441 | r13 = rsq13*rinv13; |
442 | |
443 | /* EWALD ELECTROSTATICS */ |
444 | |
445 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
446 | ewrt = r13*ewtabscale; |
447 | ewitab = ewrt; |
448 | eweps = ewrt-ewitab; |
449 | ewitab = 4*ewitab; |
450 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
451 | velec = qq13*((rinv13-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
452 | felec = qq13*rinv13*(rinvsq13-felec); |
453 | |
454 | /* Update potential sums from outer loop */ |
455 | velecsum += velec; |
456 | |
457 | fscal = felec; |
458 | |
459 | /* Calculate temporary vectorial force */ |
460 | tx = fscal*dx13; |
461 | ty = fscal*dy13; |
462 | tz = fscal*dz13; |
463 | |
464 | /* Update vectorial force */ |
465 | fix1 += tx; |
466 | fiy1 += ty; |
467 | fiz1 += tz; |
468 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
469 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
470 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
471 | |
472 | } |
473 | |
474 | /************************** |
475 | * CALCULATE INTERACTIONS * |
476 | **************************/ |
477 | |
478 | if (rsq21<rcutoff2) |
479 | { |
480 | |
481 | r21 = rsq21*rinv21; |
482 | |
483 | /* EWALD ELECTROSTATICS */ |
484 | |
485 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
486 | ewrt = r21*ewtabscale; |
487 | ewitab = ewrt; |
488 | eweps = ewrt-ewitab; |
489 | ewitab = 4*ewitab; |
490 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
491 | velec = qq21*((rinv21-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
492 | felec = qq21*rinv21*(rinvsq21-felec); |
493 | |
494 | /* Update potential sums from outer loop */ |
495 | velecsum += velec; |
496 | |
497 | fscal = felec; |
498 | |
499 | /* Calculate temporary vectorial force */ |
500 | tx = fscal*dx21; |
501 | ty = fscal*dy21; |
502 | tz = fscal*dz21; |
503 | |
504 | /* Update vectorial force */ |
505 | fix2 += tx; |
506 | fiy2 += ty; |
507 | fiz2 += tz; |
508 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
509 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
510 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
511 | |
512 | } |
513 | |
514 | /************************** |
515 | * CALCULATE INTERACTIONS * |
516 | **************************/ |
517 | |
518 | if (rsq22<rcutoff2) |
519 | { |
520 | |
521 | r22 = rsq22*rinv22; |
522 | |
523 | /* EWALD ELECTROSTATICS */ |
524 | |
525 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
526 | ewrt = r22*ewtabscale; |
527 | ewitab = ewrt; |
528 | eweps = ewrt-ewitab; |
529 | ewitab = 4*ewitab; |
530 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
531 | velec = qq22*((rinv22-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
532 | felec = qq22*rinv22*(rinvsq22-felec); |
533 | |
534 | /* Update potential sums from outer loop */ |
535 | velecsum += velec; |
536 | |
537 | fscal = felec; |
538 | |
539 | /* Calculate temporary vectorial force */ |
540 | tx = fscal*dx22; |
541 | ty = fscal*dy22; |
542 | tz = fscal*dz22; |
543 | |
544 | /* Update vectorial force */ |
545 | fix2 += tx; |
546 | fiy2 += ty; |
547 | fiz2 += tz; |
548 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
549 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
550 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
551 | |
552 | } |
553 | |
554 | /************************** |
555 | * CALCULATE INTERACTIONS * |
556 | **************************/ |
557 | |
558 | if (rsq23<rcutoff2) |
559 | { |
560 | |
561 | r23 = rsq23*rinv23; |
562 | |
563 | /* EWALD ELECTROSTATICS */ |
564 | |
565 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
566 | ewrt = r23*ewtabscale; |
567 | ewitab = ewrt; |
568 | eweps = ewrt-ewitab; |
569 | ewitab = 4*ewitab; |
570 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
571 | velec = qq23*((rinv23-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
572 | felec = qq23*rinv23*(rinvsq23-felec); |
573 | |
574 | /* Update potential sums from outer loop */ |
575 | velecsum += velec; |
576 | |
577 | fscal = felec; |
578 | |
579 | /* Calculate temporary vectorial force */ |
580 | tx = fscal*dx23; |
581 | ty = fscal*dy23; |
582 | tz = fscal*dz23; |
583 | |
584 | /* Update vectorial force */ |
585 | fix2 += tx; |
586 | fiy2 += ty; |
587 | fiz2 += tz; |
588 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
589 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
590 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
591 | |
592 | } |
593 | |
594 | /************************** |
595 | * CALCULATE INTERACTIONS * |
596 | **************************/ |
597 | |
598 | if (rsq31<rcutoff2) |
599 | { |
600 | |
601 | r31 = rsq31*rinv31; |
602 | |
603 | /* EWALD ELECTROSTATICS */ |
604 | |
605 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
606 | ewrt = r31*ewtabscale; |
607 | ewitab = ewrt; |
608 | eweps = ewrt-ewitab; |
609 | ewitab = 4*ewitab; |
610 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
611 | velec = qq31*((rinv31-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
612 | felec = qq31*rinv31*(rinvsq31-felec); |
613 | |
614 | /* Update potential sums from outer loop */ |
615 | velecsum += velec; |
616 | |
617 | fscal = felec; |
618 | |
619 | /* Calculate temporary vectorial force */ |
620 | tx = fscal*dx31; |
621 | ty = fscal*dy31; |
622 | tz = fscal*dz31; |
623 | |
624 | /* Update vectorial force */ |
625 | fix3 += tx; |
626 | fiy3 += ty; |
627 | fiz3 += tz; |
628 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
629 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
630 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
631 | |
632 | } |
633 | |
634 | /************************** |
635 | * CALCULATE INTERACTIONS * |
636 | **************************/ |
637 | |
638 | if (rsq32<rcutoff2) |
639 | { |
640 | |
641 | r32 = rsq32*rinv32; |
642 | |
643 | /* EWALD ELECTROSTATICS */ |
644 | |
645 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
646 | ewrt = r32*ewtabscale; |
647 | ewitab = ewrt; |
648 | eweps = ewrt-ewitab; |
649 | ewitab = 4*ewitab; |
650 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
651 | velec = qq32*((rinv32-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
652 | felec = qq32*rinv32*(rinvsq32-felec); |
653 | |
654 | /* Update potential sums from outer loop */ |
655 | velecsum += velec; |
656 | |
657 | fscal = felec; |
658 | |
659 | /* Calculate temporary vectorial force */ |
660 | tx = fscal*dx32; |
661 | ty = fscal*dy32; |
662 | tz = fscal*dz32; |
663 | |
664 | /* Update vectorial force */ |
665 | fix3 += tx; |
666 | fiy3 += ty; |
667 | fiz3 += tz; |
668 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
669 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
670 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
671 | |
672 | } |
673 | |
674 | /************************** |
675 | * CALCULATE INTERACTIONS * |
676 | **************************/ |
677 | |
678 | if (rsq33<rcutoff2) |
679 | { |
680 | |
681 | r33 = rsq33*rinv33; |
682 | |
683 | /* EWALD ELECTROSTATICS */ |
684 | |
685 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
686 | ewrt = r33*ewtabscale; |
687 | ewitab = ewrt; |
688 | eweps = ewrt-ewitab; |
689 | ewitab = 4*ewitab; |
690 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
691 | velec = qq33*((rinv33-sh_ewald)-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
692 | felec = qq33*rinv33*(rinvsq33-felec); |
693 | |
694 | /* Update potential sums from outer loop */ |
695 | velecsum += velec; |
696 | |
697 | fscal = felec; |
698 | |
699 | /* Calculate temporary vectorial force */ |
700 | tx = fscal*dx33; |
701 | ty = fscal*dy33; |
702 | tz = fscal*dz33; |
703 | |
704 | /* Update vectorial force */ |
705 | fix3 += tx; |
706 | fiy3 += ty; |
707 | fiz3 += tz; |
708 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
709 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
710 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
711 | |
712 | } |
713 | |
714 | /* Inner loop uses 424 flops */ |
715 | } |
716 | /* End of innermost loop */ |
717 | |
718 | tx = ty = tz = 0; |
719 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
720 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
721 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
722 | tx += fix0; |
723 | ty += fiy0; |
724 | tz += fiz0; |
725 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
726 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
727 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
728 | tx += fix1; |
729 | ty += fiy1; |
730 | tz += fiz1; |
731 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
732 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
733 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
734 | tx += fix2; |
735 | ty += fiy2; |
736 | tz += fiz2; |
737 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
738 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
739 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
740 | tx += fix3; |
741 | ty += fiy3; |
742 | tz += fiz3; |
743 | fshift[i_shift_offset+XX0] += tx; |
744 | fshift[i_shift_offset+YY1] += ty; |
745 | fshift[i_shift_offset+ZZ2] += tz; |
746 | |
747 | ggid = gid[iidx]; |
748 | /* Update potential energies */ |
749 | kernel_data->energygrp_elec[ggid] += velecsum; |
750 | kernel_data->energygrp_vdw[ggid] += vvdwsum; |
751 | |
752 | /* Increment number of inner iterations */ |
753 | inneriter += j_index_end - j_index_start; |
754 | |
755 | /* Outer loop uses 41 flops */ |
756 | } |
757 | |
758 | /* Increment number of outer iterations */ |
759 | outeriter += nri; |
760 | |
761 | /* Update outer/inner flops */ |
762 | |
763 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*41 + inneriter*424)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_VF] += outeriter*41 + inneriter*424; |
764 | } |
765 | /* |
766 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_c |
767 | * Electrostatics interaction: Ewald |
768 | * VdW interaction: LJEwald |
769 | * Geometry: Water4-Water4 |
770 | * Calculate force/pot: Force |
771 | */ |
772 | void |
773 | nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4W4_F_c |
774 | (t_nblist * gmx_restrict__restrict nlist, |
775 | rvec * gmx_restrict__restrict xx, |
776 | rvec * gmx_restrict__restrict ff, |
777 | t_forcerec * gmx_restrict__restrict fr, |
778 | t_mdatoms * gmx_restrict__restrict mdatoms, |
779 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
780 | t_nrnb * gmx_restrict__restrict nrnb) |
781 | { |
782 | int i_shift_offset,i_coord_offset,j_coord_offset; |
783 | int j_index_start,j_index_end; |
784 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
785 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
786 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
787 | real *shiftvec,*fshift,*x,*f; |
788 | int vdwioffset0; |
789 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
790 | int vdwioffset1; |
791 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
792 | int vdwioffset2; |
793 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
794 | int vdwioffset3; |
795 | real ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3; |
796 | int vdwjidx0; |
797 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
798 | int vdwjidx1; |
799 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
800 | int vdwjidx2; |
801 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
802 | int vdwjidx3; |
803 | real jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3; |
804 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
805 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
806 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
807 | real dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13,cexp1_13,cexp2_13; |
808 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
809 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
810 | real dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23,cexp1_23,cexp2_23; |
811 | real dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31,cexp1_31,cexp2_31; |
812 | real dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32,cexp1_32,cexp2_32; |
813 | real dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33,cexp1_33,cexp2_33; |
814 | real velec,felec,velecsum,facel,crf,krf,krf2; |
815 | real *charge; |
816 | int nvdwtype; |
817 | real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6; |
818 | int *vdwtype; |
819 | real *vdwparam; |
820 | real c6grid_00; |
821 | real c6grid_11; |
822 | real c6grid_12; |
823 | real c6grid_13; |
824 | real c6grid_21; |
825 | real c6grid_22; |
826 | real c6grid_23; |
827 | real c6grid_31; |
828 | real c6grid_32; |
829 | real c6grid_33; |
830 | real ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,sh_lj_ewald; |
831 | real *vdwgridparam; |
832 | int ewitab; |
833 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
834 | real *ewtab; |
835 | |
836 | x = xx[0]; |
837 | f = ff[0]; |
838 | |
839 | nri = nlist->nri; |
840 | iinr = nlist->iinr; |
841 | jindex = nlist->jindex; |
842 | jjnr = nlist->jjnr; |
843 | shiftidx = nlist->shift; |
844 | gid = nlist->gid; |
845 | shiftvec = fr->shift_vec[0]; |
846 | fshift = fr->fshift[0]; |
847 | facel = fr->epsfac; |
848 | charge = mdatoms->chargeA; |
849 | nvdwtype = fr->ntype; |
850 | vdwparam = fr->nbfp; |
851 | vdwtype = mdatoms->typeA; |
852 | vdwgridparam = fr->ljpme_c6grid; |
853 | ewclj = fr->ewaldcoeff_lj; |
854 | sh_lj_ewald = fr->ic->sh_lj_ewald; |
855 | ewclj2 = ewclj*ewclj; |
856 | ewclj6 = ewclj2*ewclj2*ewclj2; |
857 | |
858 | sh_ewald = fr->ic->sh_ewald; |
859 | ewtab = fr->ic->tabq_coul_F; |
860 | ewtabscale = fr->ic->tabq_scale; |
861 | ewtabhalfspace = 0.5/ewtabscale; |
862 | |
863 | /* Setup water-specific parameters */ |
864 | inr = nlist->iinr[0]; |
865 | iq1 = facel*charge[inr+1]; |
866 | iq2 = facel*charge[inr+2]; |
867 | iq3 = facel*charge[inr+3]; |
868 | vdwioffset0 = 2*nvdwtype*vdwtype[inr+0]; |
869 | |
870 | jq1 = charge[inr+1]; |
871 | jq2 = charge[inr+2]; |
872 | jq3 = charge[inr+3]; |
873 | vdwjidx0 = 2*vdwtype[inr+0]; |
874 | c6_00 = vdwparam[vdwioffset0+vdwjidx0]; |
875 | c12_00 = vdwparam[vdwioffset0+vdwjidx0+1]; |
876 | c6grid_00 = vdwgridparam[vdwioffset0+vdwjidx0]; |
877 | qq11 = iq1*jq1; |
878 | qq12 = iq1*jq2; |
879 | qq13 = iq1*jq3; |
880 | qq21 = iq2*jq1; |
881 | qq22 = iq2*jq2; |
882 | qq23 = iq2*jq3; |
883 | qq31 = iq3*jq1; |
884 | qq32 = iq3*jq2; |
885 | qq33 = iq3*jq3; |
886 | |
887 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
888 | rcutoff = fr->rcoulomb; |
889 | rcutoff2 = rcutoff*rcutoff; |
890 | |
891 | sh_vdw_invrcut6 = fr->ic->sh_invrc6; |
892 | rvdw = fr->rvdw; |
Value stored to 'rvdw' is never read | |
893 | |
894 | outeriter = 0; |
895 | inneriter = 0; |
896 | |
897 | /* Start outer loop over neighborlists */ |
898 | for(iidx=0; iidx<nri; iidx++) |
899 | { |
900 | /* Load shift vector for this list */ |
901 | i_shift_offset = DIM3*shiftidx[iidx]; |
902 | shX = shiftvec[i_shift_offset+XX0]; |
903 | shY = shiftvec[i_shift_offset+YY1]; |
904 | shZ = shiftvec[i_shift_offset+ZZ2]; |
905 | |
906 | /* Load limits for loop over neighbors */ |
907 | j_index_start = jindex[iidx]; |
908 | j_index_end = jindex[iidx+1]; |
909 | |
910 | /* Get outer coordinate index */ |
911 | inr = iinr[iidx]; |
912 | i_coord_offset = DIM3*inr; |
913 | |
914 | /* Load i particle coords and add shift vector */ |
915 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
916 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
917 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
918 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
919 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
920 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
921 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
922 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
923 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
924 | ix3 = shX + x[i_coord_offset+DIM3*3+XX0]; |
925 | iy3 = shY + x[i_coord_offset+DIM3*3+YY1]; |
926 | iz3 = shZ + x[i_coord_offset+DIM3*3+ZZ2]; |
927 | |
928 | fix0 = 0.0; |
929 | fiy0 = 0.0; |
930 | fiz0 = 0.0; |
931 | fix1 = 0.0; |
932 | fiy1 = 0.0; |
933 | fiz1 = 0.0; |
934 | fix2 = 0.0; |
935 | fiy2 = 0.0; |
936 | fiz2 = 0.0; |
937 | fix3 = 0.0; |
938 | fiy3 = 0.0; |
939 | fiz3 = 0.0; |
940 | |
941 | /* Start inner kernel loop */ |
942 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
943 | { |
944 | /* Get j neighbor index, and coordinate index */ |
945 | jnr = jjnr[jidx]; |
946 | j_coord_offset = DIM3*jnr; |
947 | |
948 | /* load j atom coordinates */ |
949 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
950 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
951 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
952 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
953 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
954 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
955 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
956 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
957 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
958 | jx3 = x[j_coord_offset+DIM3*3+XX0]; |
959 | jy3 = x[j_coord_offset+DIM3*3+YY1]; |
960 | jz3 = x[j_coord_offset+DIM3*3+ZZ2]; |
961 | |
962 | /* Calculate displacement vector */ |
963 | dx00 = ix0 - jx0; |
964 | dy00 = iy0 - jy0; |
965 | dz00 = iz0 - jz0; |
966 | dx11 = ix1 - jx1; |
967 | dy11 = iy1 - jy1; |
968 | dz11 = iz1 - jz1; |
969 | dx12 = ix1 - jx2; |
970 | dy12 = iy1 - jy2; |
971 | dz12 = iz1 - jz2; |
972 | dx13 = ix1 - jx3; |
973 | dy13 = iy1 - jy3; |
974 | dz13 = iz1 - jz3; |
975 | dx21 = ix2 - jx1; |
976 | dy21 = iy2 - jy1; |
977 | dz21 = iz2 - jz1; |
978 | dx22 = ix2 - jx2; |
979 | dy22 = iy2 - jy2; |
980 | dz22 = iz2 - jz2; |
981 | dx23 = ix2 - jx3; |
982 | dy23 = iy2 - jy3; |
983 | dz23 = iz2 - jz3; |
984 | dx31 = ix3 - jx1; |
985 | dy31 = iy3 - jy1; |
986 | dz31 = iz3 - jz1; |
987 | dx32 = ix3 - jx2; |
988 | dy32 = iy3 - jy2; |
989 | dz32 = iz3 - jz2; |
990 | dx33 = ix3 - jx3; |
991 | dy33 = iy3 - jy3; |
992 | dz33 = iz3 - jz3; |
993 | |
994 | /* Calculate squared distance and things based on it */ |
995 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
996 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
997 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
998 | rsq13 = dx13*dx13+dy13*dy13+dz13*dz13; |
999 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
1000 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
1001 | rsq23 = dx23*dx23+dy23*dy23+dz23*dz23; |
1002 | rsq31 = dx31*dx31+dy31*dy31+dz31*dz31; |
1003 | rsq32 = dx32*dx32+dy32*dy32+dz32*dz32; |
1004 | rsq33 = dx33*dx33+dy33*dy33+dz33*dz33; |
1005 | |
1006 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
1007 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
1008 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
1009 | rinv13 = gmx_invsqrt(rsq13)gmx_software_invsqrt(rsq13); |
1010 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
1011 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
1012 | rinv23 = gmx_invsqrt(rsq23)gmx_software_invsqrt(rsq23); |
1013 | rinv31 = gmx_invsqrt(rsq31)gmx_software_invsqrt(rsq31); |
1014 | rinv32 = gmx_invsqrt(rsq32)gmx_software_invsqrt(rsq32); |
1015 | rinv33 = gmx_invsqrt(rsq33)gmx_software_invsqrt(rsq33); |
1016 | |
1017 | rinvsq00 = rinv00*rinv00; |
1018 | rinvsq11 = rinv11*rinv11; |
1019 | rinvsq12 = rinv12*rinv12; |
1020 | rinvsq13 = rinv13*rinv13; |
1021 | rinvsq21 = rinv21*rinv21; |
1022 | rinvsq22 = rinv22*rinv22; |
1023 | rinvsq23 = rinv23*rinv23; |
1024 | rinvsq31 = rinv31*rinv31; |
1025 | rinvsq32 = rinv32*rinv32; |
1026 | rinvsq33 = rinv33*rinv33; |
1027 | |
1028 | /************************** |
1029 | * CALCULATE INTERACTIONS * |
1030 | **************************/ |
1031 | |
1032 | if (rsq00<rcutoff2) |
1033 | { |
1034 | |
1035 | r00 = rsq00*rinv00; |
1036 | |
1037 | rinvsix = rinvsq00*rinvsq00*rinvsq00; |
1038 | ewcljrsq = ewclj2*rsq00; |
1039 | exponent = exp(-ewcljrsq); |
1040 | poly = exponent*(1.0 + ewcljrsq + ewcljrsq*ewcljrsq*0.5); |
1041 | fvdw = (((c12_00*rinvsix - c6_00 + c6grid_00*(1.0-poly))*rinvsix) - c6grid_00*(1.0/6.0)*exponent*ewclj6)*rinvsq00; |
1042 | |
1043 | fscal = fvdw; |
1044 | |
1045 | /* Calculate temporary vectorial force */ |
1046 | tx = fscal*dx00; |
1047 | ty = fscal*dy00; |
1048 | tz = fscal*dz00; |
1049 | |
1050 | /* Update vectorial force */ |
1051 | fix0 += tx; |
1052 | fiy0 += ty; |
1053 | fiz0 += tz; |
1054 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1055 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1056 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1057 | |
1058 | } |
1059 | |
1060 | /************************** |
1061 | * CALCULATE INTERACTIONS * |
1062 | **************************/ |
1063 | |
1064 | if (rsq11<rcutoff2) |
1065 | { |
1066 | |
1067 | r11 = rsq11*rinv11; |
1068 | |
1069 | /* EWALD ELECTROSTATICS */ |
1070 | |
1071 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1072 | ewrt = r11*ewtabscale; |
1073 | ewitab = ewrt; |
1074 | eweps = ewrt-ewitab; |
1075 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1076 | felec = qq11*rinv11*(rinvsq11-felec); |
1077 | |
1078 | fscal = felec; |
1079 | |
1080 | /* Calculate temporary vectorial force */ |
1081 | tx = fscal*dx11; |
1082 | ty = fscal*dy11; |
1083 | tz = fscal*dz11; |
1084 | |
1085 | /* Update vectorial force */ |
1086 | fix1 += tx; |
1087 | fiy1 += ty; |
1088 | fiz1 += tz; |
1089 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1090 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1091 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1092 | |
1093 | } |
1094 | |
1095 | /************************** |
1096 | * CALCULATE INTERACTIONS * |
1097 | **************************/ |
1098 | |
1099 | if (rsq12<rcutoff2) |
1100 | { |
1101 | |
1102 | r12 = rsq12*rinv12; |
1103 | |
1104 | /* EWALD ELECTROSTATICS */ |
1105 | |
1106 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1107 | ewrt = r12*ewtabscale; |
1108 | ewitab = ewrt; |
1109 | eweps = ewrt-ewitab; |
1110 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1111 | felec = qq12*rinv12*(rinvsq12-felec); |
1112 | |
1113 | fscal = felec; |
1114 | |
1115 | /* Calculate temporary vectorial force */ |
1116 | tx = fscal*dx12; |
1117 | ty = fscal*dy12; |
1118 | tz = fscal*dz12; |
1119 | |
1120 | /* Update vectorial force */ |
1121 | fix1 += tx; |
1122 | fiy1 += ty; |
1123 | fiz1 += tz; |
1124 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1125 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1126 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1127 | |
1128 | } |
1129 | |
1130 | /************************** |
1131 | * CALCULATE INTERACTIONS * |
1132 | **************************/ |
1133 | |
1134 | if (rsq13<rcutoff2) |
1135 | { |
1136 | |
1137 | r13 = rsq13*rinv13; |
1138 | |
1139 | /* EWALD ELECTROSTATICS */ |
1140 | |
1141 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1142 | ewrt = r13*ewtabscale; |
1143 | ewitab = ewrt; |
1144 | eweps = ewrt-ewitab; |
1145 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1146 | felec = qq13*rinv13*(rinvsq13-felec); |
1147 | |
1148 | fscal = felec; |
1149 | |
1150 | /* Calculate temporary vectorial force */ |
1151 | tx = fscal*dx13; |
1152 | ty = fscal*dy13; |
1153 | tz = fscal*dz13; |
1154 | |
1155 | /* Update vectorial force */ |
1156 | fix1 += tx; |
1157 | fiy1 += ty; |
1158 | fiz1 += tz; |
1159 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1160 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1161 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1162 | |
1163 | } |
1164 | |
1165 | /************************** |
1166 | * CALCULATE INTERACTIONS * |
1167 | **************************/ |
1168 | |
1169 | if (rsq21<rcutoff2) |
1170 | { |
1171 | |
1172 | r21 = rsq21*rinv21; |
1173 | |
1174 | /* EWALD ELECTROSTATICS */ |
1175 | |
1176 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1177 | ewrt = r21*ewtabscale; |
1178 | ewitab = ewrt; |
1179 | eweps = ewrt-ewitab; |
1180 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1181 | felec = qq21*rinv21*(rinvsq21-felec); |
1182 | |
1183 | fscal = felec; |
1184 | |
1185 | /* Calculate temporary vectorial force */ |
1186 | tx = fscal*dx21; |
1187 | ty = fscal*dy21; |
1188 | tz = fscal*dz21; |
1189 | |
1190 | /* Update vectorial force */ |
1191 | fix2 += tx; |
1192 | fiy2 += ty; |
1193 | fiz2 += tz; |
1194 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1195 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1196 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1197 | |
1198 | } |
1199 | |
1200 | /************************** |
1201 | * CALCULATE INTERACTIONS * |
1202 | **************************/ |
1203 | |
1204 | if (rsq22<rcutoff2) |
1205 | { |
1206 | |
1207 | r22 = rsq22*rinv22; |
1208 | |
1209 | /* EWALD ELECTROSTATICS */ |
1210 | |
1211 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1212 | ewrt = r22*ewtabscale; |
1213 | ewitab = ewrt; |
1214 | eweps = ewrt-ewitab; |
1215 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1216 | felec = qq22*rinv22*(rinvsq22-felec); |
1217 | |
1218 | fscal = felec; |
1219 | |
1220 | /* Calculate temporary vectorial force */ |
1221 | tx = fscal*dx22; |
1222 | ty = fscal*dy22; |
1223 | tz = fscal*dz22; |
1224 | |
1225 | /* Update vectorial force */ |
1226 | fix2 += tx; |
1227 | fiy2 += ty; |
1228 | fiz2 += tz; |
1229 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1230 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1231 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1232 | |
1233 | } |
1234 | |
1235 | /************************** |
1236 | * CALCULATE INTERACTIONS * |
1237 | **************************/ |
1238 | |
1239 | if (rsq23<rcutoff2) |
1240 | { |
1241 | |
1242 | r23 = rsq23*rinv23; |
1243 | |
1244 | /* EWALD ELECTROSTATICS */ |
1245 | |
1246 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1247 | ewrt = r23*ewtabscale; |
1248 | ewitab = ewrt; |
1249 | eweps = ewrt-ewitab; |
1250 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1251 | felec = qq23*rinv23*(rinvsq23-felec); |
1252 | |
1253 | fscal = felec; |
1254 | |
1255 | /* Calculate temporary vectorial force */ |
1256 | tx = fscal*dx23; |
1257 | ty = fscal*dy23; |
1258 | tz = fscal*dz23; |
1259 | |
1260 | /* Update vectorial force */ |
1261 | fix2 += tx; |
1262 | fiy2 += ty; |
1263 | fiz2 += tz; |
1264 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1265 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1266 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1267 | |
1268 | } |
1269 | |
1270 | /************************** |
1271 | * CALCULATE INTERACTIONS * |
1272 | **************************/ |
1273 | |
1274 | if (rsq31<rcutoff2) |
1275 | { |
1276 | |
1277 | r31 = rsq31*rinv31; |
1278 | |
1279 | /* EWALD ELECTROSTATICS */ |
1280 | |
1281 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1282 | ewrt = r31*ewtabscale; |
1283 | ewitab = ewrt; |
1284 | eweps = ewrt-ewitab; |
1285 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1286 | felec = qq31*rinv31*(rinvsq31-felec); |
1287 | |
1288 | fscal = felec; |
1289 | |
1290 | /* Calculate temporary vectorial force */ |
1291 | tx = fscal*dx31; |
1292 | ty = fscal*dy31; |
1293 | tz = fscal*dz31; |
1294 | |
1295 | /* Update vectorial force */ |
1296 | fix3 += tx; |
1297 | fiy3 += ty; |
1298 | fiz3 += tz; |
1299 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1300 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1301 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1302 | |
1303 | } |
1304 | |
1305 | /************************** |
1306 | * CALCULATE INTERACTIONS * |
1307 | **************************/ |
1308 | |
1309 | if (rsq32<rcutoff2) |
1310 | { |
1311 | |
1312 | r32 = rsq32*rinv32; |
1313 | |
1314 | /* EWALD ELECTROSTATICS */ |
1315 | |
1316 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1317 | ewrt = r32*ewtabscale; |
1318 | ewitab = ewrt; |
1319 | eweps = ewrt-ewitab; |
1320 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1321 | felec = qq32*rinv32*(rinvsq32-felec); |
1322 | |
1323 | fscal = felec; |
1324 | |
1325 | /* Calculate temporary vectorial force */ |
1326 | tx = fscal*dx32; |
1327 | ty = fscal*dy32; |
1328 | tz = fscal*dz32; |
1329 | |
1330 | /* Update vectorial force */ |
1331 | fix3 += tx; |
1332 | fiy3 += ty; |
1333 | fiz3 += tz; |
1334 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1335 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1336 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1337 | |
1338 | } |
1339 | |
1340 | /************************** |
1341 | * CALCULATE INTERACTIONS * |
1342 | **************************/ |
1343 | |
1344 | if (rsq33<rcutoff2) |
1345 | { |
1346 | |
1347 | r33 = rsq33*rinv33; |
1348 | |
1349 | /* EWALD ELECTROSTATICS */ |
1350 | |
1351 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1352 | ewrt = r33*ewtabscale; |
1353 | ewitab = ewrt; |
1354 | eweps = ewrt-ewitab; |
1355 | felec = (1.0-eweps)*ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1356 | felec = qq33*rinv33*(rinvsq33-felec); |
1357 | |
1358 | fscal = felec; |
1359 | |
1360 | /* Calculate temporary vectorial force */ |
1361 | tx = fscal*dx33; |
1362 | ty = fscal*dy33; |
1363 | tz = fscal*dz33; |
1364 | |
1365 | /* Update vectorial force */ |
1366 | fix3 += tx; |
1367 | fiy3 += ty; |
1368 | fiz3 += tz; |
1369 | f[j_coord_offset+DIM3*3+XX0] -= tx; |
1370 | f[j_coord_offset+DIM3*3+YY1] -= ty; |
1371 | f[j_coord_offset+DIM3*3+ZZ2] -= tz; |
1372 | |
1373 | } |
1374 | |
1375 | /* Inner loop uses 341 flops */ |
1376 | } |
1377 | /* End of innermost loop */ |
1378 | |
1379 | tx = ty = tz = 0; |
1380 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1381 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1382 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1383 | tx += fix0; |
1384 | ty += fiy0; |
1385 | tz += fiz0; |
1386 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1387 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1388 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1389 | tx += fix1; |
1390 | ty += fiy1; |
1391 | tz += fiz1; |
1392 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1393 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1394 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1395 | tx += fix2; |
1396 | ty += fiy2; |
1397 | tz += fiz2; |
1398 | f[i_coord_offset+DIM3*3+XX0] += fix3; |
1399 | f[i_coord_offset+DIM3*3+YY1] += fiy3; |
1400 | f[i_coord_offset+DIM3*3+ZZ2] += fiz3; |
1401 | tx += fix3; |
1402 | ty += fiy3; |
1403 | tz += fiz3; |
1404 | fshift[i_shift_offset+XX0] += tx; |
1405 | fshift[i_shift_offset+YY1] += ty; |
1406 | fshift[i_shift_offset+ZZ2] += tz; |
1407 | |
1408 | /* Increment number of inner iterations */ |
1409 | inneriter += j_index_end - j_index_start; |
1410 | |
1411 | /* Outer loop uses 39 flops */ |
1412 | } |
1413 | |
1414 | /* Increment number of outer iterations */ |
1415 | outeriter += nri; |
1416 | |
1417 | /* Update outer/inner flops */ |
1418 | |
1419 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*39 + inneriter*341)(nrnb)->n[eNR_NBKERNEL_ELEC_VDW_W4W4_F] += outeriter*39 + inneriter *341; |
1420 | } |