File: | gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwNone_GeomW3W3_c.c |
Location: | line 114, 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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15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of |
16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU |
17 | * Lesser General Public License for more details. |
18 | * |
19 | * You should have received a copy of the GNU Lesser General Public |
20 | * License along with GROMACS; if not, see |
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25 | * consider that scientific software is very special. Version |
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28 | * derived work must not be called official GROMACS. Details are found |
29 | * in the README & COPYING files - if they are missing, get the |
30 | * official version at http://www.gromacs.org. |
31 | * |
32 | * To help us fund GROMACS development, we humbly ask that you cite |
33 | * the research papers on the package. Check out http://www.gromacs.org. |
34 | */ |
35 | /* |
36 | * Note: this file was generated by the GROMACS c kernel generator. |
37 | */ |
38 | #ifdef HAVE_CONFIG_H1 |
39 | #include <config.h> |
40 | #endif |
41 | |
42 | #include <math.h> |
43 | |
44 | #include "../nb_kernel.h" |
45 | #include "types/simple.h" |
46 | #include "gromacs/math/vec.h" |
47 | #include "nrnb.h" |
48 | |
49 | /* |
50 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3W3_VF_c |
51 | * Electrostatics interaction: Ewald |
52 | * VdW interaction: None |
53 | * Geometry: Water3-Water3 |
54 | * Calculate force/pot: PotentialAndForce |
55 | */ |
56 | void |
57 | nb_kernel_ElecEwSw_VdwNone_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 ewitab; |
96 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
97 | real *ewtab; |
98 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
99 | |
100 | x = xx[0]; |
101 | f = ff[0]; |
102 | |
103 | nri = nlist->nri; |
104 | iinr = nlist->iinr; |
105 | jindex = nlist->jindex; |
106 | jjnr = nlist->jjnr; |
107 | shiftidx = nlist->shift; |
108 | gid = nlist->gid; |
109 | shiftvec = fr->shift_vec[0]; |
110 | fshift = fr->fshift[0]; |
111 | facel = fr->epsfac; |
112 | charge = mdatoms->chargeA; |
113 | |
114 | sh_ewald = fr->ic->sh_ewald; |
Value stored to 'sh_ewald' is never read | |
115 | ewtab = fr->ic->tabq_coul_FDV0; |
116 | ewtabscale = fr->ic->tabq_scale; |
117 | ewtabhalfspace = 0.5/ewtabscale; |
118 | |
119 | /* Setup water-specific parameters */ |
120 | inr = nlist->iinr[0]; |
121 | iq0 = facel*charge[inr+0]; |
122 | iq1 = facel*charge[inr+1]; |
123 | iq2 = facel*charge[inr+2]; |
124 | |
125 | jq0 = charge[inr+0]; |
126 | jq1 = charge[inr+1]; |
127 | jq2 = charge[inr+2]; |
128 | qq00 = iq0*jq0; |
129 | qq01 = iq0*jq1; |
130 | qq02 = iq0*jq2; |
131 | qq10 = iq1*jq0; |
132 | qq11 = iq1*jq1; |
133 | qq12 = iq1*jq2; |
134 | qq20 = iq2*jq0; |
135 | qq21 = iq2*jq1; |
136 | qq22 = iq2*jq2; |
137 | |
138 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
139 | rcutoff = fr->rcoulomb; |
140 | rcutoff2 = rcutoff*rcutoff; |
141 | |
142 | rswitch = fr->rcoulomb_switch; |
143 | /* Setup switch parameters */ |
144 | d = rcutoff-rswitch; |
145 | swV3 = -10.0/(d*d*d); |
146 | swV4 = 15.0/(d*d*d*d); |
147 | swV5 = -6.0/(d*d*d*d*d); |
148 | swF2 = -30.0/(d*d*d); |
149 | swF3 = 60.0/(d*d*d*d); |
150 | swF4 = -30.0/(d*d*d*d*d); |
151 | |
152 | outeriter = 0; |
153 | inneriter = 0; |
154 | |
155 | /* Start outer loop over neighborlists */ |
156 | for(iidx=0; iidx<nri; iidx++) |
157 | { |
158 | /* Load shift vector for this list */ |
159 | i_shift_offset = DIM3*shiftidx[iidx]; |
160 | shX = shiftvec[i_shift_offset+XX0]; |
161 | shY = shiftvec[i_shift_offset+YY1]; |
162 | shZ = shiftvec[i_shift_offset+ZZ2]; |
163 | |
164 | /* Load limits for loop over neighbors */ |
165 | j_index_start = jindex[iidx]; |
166 | j_index_end = jindex[iidx+1]; |
167 | |
168 | /* Get outer coordinate index */ |
169 | inr = iinr[iidx]; |
170 | i_coord_offset = DIM3*inr; |
171 | |
172 | /* Load i particle coords and add shift vector */ |
173 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
174 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
175 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
176 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
177 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
178 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
179 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
180 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
181 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
182 | |
183 | fix0 = 0.0; |
184 | fiy0 = 0.0; |
185 | fiz0 = 0.0; |
186 | fix1 = 0.0; |
187 | fiy1 = 0.0; |
188 | fiz1 = 0.0; |
189 | fix2 = 0.0; |
190 | fiy2 = 0.0; |
191 | fiz2 = 0.0; |
192 | |
193 | /* Reset potential sums */ |
194 | velecsum = 0.0; |
195 | |
196 | /* Start inner kernel loop */ |
197 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
198 | { |
199 | /* Get j neighbor index, and coordinate index */ |
200 | jnr = jjnr[jidx]; |
201 | j_coord_offset = DIM3*jnr; |
202 | |
203 | /* load j atom coordinates */ |
204 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
205 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
206 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
207 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
208 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
209 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
210 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
211 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
212 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
213 | |
214 | /* Calculate displacement vector */ |
215 | dx00 = ix0 - jx0; |
216 | dy00 = iy0 - jy0; |
217 | dz00 = iz0 - jz0; |
218 | dx01 = ix0 - jx1; |
219 | dy01 = iy0 - jy1; |
220 | dz01 = iz0 - jz1; |
221 | dx02 = ix0 - jx2; |
222 | dy02 = iy0 - jy2; |
223 | dz02 = iz0 - jz2; |
224 | dx10 = ix1 - jx0; |
225 | dy10 = iy1 - jy0; |
226 | dz10 = iz1 - jz0; |
227 | dx11 = ix1 - jx1; |
228 | dy11 = iy1 - jy1; |
229 | dz11 = iz1 - jz1; |
230 | dx12 = ix1 - jx2; |
231 | dy12 = iy1 - jy2; |
232 | dz12 = iz1 - jz2; |
233 | dx20 = ix2 - jx0; |
234 | dy20 = iy2 - jy0; |
235 | dz20 = iz2 - jz0; |
236 | dx21 = ix2 - jx1; |
237 | dy21 = iy2 - jy1; |
238 | dz21 = iz2 - jz1; |
239 | dx22 = ix2 - jx2; |
240 | dy22 = iy2 - jy2; |
241 | dz22 = iz2 - jz2; |
242 | |
243 | /* Calculate squared distance and things based on it */ |
244 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
245 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
246 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
247 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
248 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
249 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
250 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
251 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
252 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
253 | |
254 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
255 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
256 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
257 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
258 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
259 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
260 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
261 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
262 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
263 | |
264 | rinvsq00 = rinv00*rinv00; |
265 | rinvsq01 = rinv01*rinv01; |
266 | rinvsq02 = rinv02*rinv02; |
267 | rinvsq10 = rinv10*rinv10; |
268 | rinvsq11 = rinv11*rinv11; |
269 | rinvsq12 = rinv12*rinv12; |
270 | rinvsq20 = rinv20*rinv20; |
271 | rinvsq21 = rinv21*rinv21; |
272 | rinvsq22 = rinv22*rinv22; |
273 | |
274 | /************************** |
275 | * CALCULATE INTERACTIONS * |
276 | **************************/ |
277 | |
278 | if (rsq00<rcutoff2) |
279 | { |
280 | |
281 | r00 = rsq00*rinv00; |
282 | |
283 | /* EWALD ELECTROSTATICS */ |
284 | |
285 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
286 | ewrt = r00*ewtabscale; |
287 | ewitab = ewrt; |
288 | eweps = ewrt-ewitab; |
289 | ewitab = 4*ewitab; |
290 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
291 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
292 | felec = qq00*rinv00*(rinvsq00-felec); |
293 | |
294 | d = r00-rswitch; |
295 | d = (d>0.0) ? d : 0.0; |
296 | d2 = d*d; |
297 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
298 | |
299 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
300 | |
301 | /* Evaluate switch function */ |
302 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
303 | felec = felec*sw - rinv00*velec*dsw; |
304 | velec *= sw; |
305 | |
306 | /* Update potential sums from outer loop */ |
307 | velecsum += velec; |
308 | |
309 | fscal = felec; |
310 | |
311 | /* Calculate temporary vectorial force */ |
312 | tx = fscal*dx00; |
313 | ty = fscal*dy00; |
314 | tz = fscal*dz00; |
315 | |
316 | /* Update vectorial force */ |
317 | fix0 += tx; |
318 | fiy0 += ty; |
319 | fiz0 += tz; |
320 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
321 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
322 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
323 | |
324 | } |
325 | |
326 | /************************** |
327 | * CALCULATE INTERACTIONS * |
328 | **************************/ |
329 | |
330 | if (rsq01<rcutoff2) |
331 | { |
332 | |
333 | r01 = rsq01*rinv01; |
334 | |
335 | /* EWALD ELECTROSTATICS */ |
336 | |
337 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
338 | ewrt = r01*ewtabscale; |
339 | ewitab = ewrt; |
340 | eweps = ewrt-ewitab; |
341 | ewitab = 4*ewitab; |
342 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
343 | velec = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
344 | felec = qq01*rinv01*(rinvsq01-felec); |
345 | |
346 | d = r01-rswitch; |
347 | d = (d>0.0) ? d : 0.0; |
348 | d2 = d*d; |
349 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
350 | |
351 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
352 | |
353 | /* Evaluate switch function */ |
354 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
355 | felec = felec*sw - rinv01*velec*dsw; |
356 | velec *= sw; |
357 | |
358 | /* Update potential sums from outer loop */ |
359 | velecsum += velec; |
360 | |
361 | fscal = felec; |
362 | |
363 | /* Calculate temporary vectorial force */ |
364 | tx = fscal*dx01; |
365 | ty = fscal*dy01; |
366 | tz = fscal*dz01; |
367 | |
368 | /* Update vectorial force */ |
369 | fix0 += tx; |
370 | fiy0 += ty; |
371 | fiz0 += tz; |
372 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
373 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
374 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
375 | |
376 | } |
377 | |
378 | /************************** |
379 | * CALCULATE INTERACTIONS * |
380 | **************************/ |
381 | |
382 | if (rsq02<rcutoff2) |
383 | { |
384 | |
385 | r02 = rsq02*rinv02; |
386 | |
387 | /* EWALD ELECTROSTATICS */ |
388 | |
389 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
390 | ewrt = r02*ewtabscale; |
391 | ewitab = ewrt; |
392 | eweps = ewrt-ewitab; |
393 | ewitab = 4*ewitab; |
394 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
395 | velec = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
396 | felec = qq02*rinv02*(rinvsq02-felec); |
397 | |
398 | d = r02-rswitch; |
399 | d = (d>0.0) ? d : 0.0; |
400 | d2 = d*d; |
401 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
402 | |
403 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
404 | |
405 | /* Evaluate switch function */ |
406 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
407 | felec = felec*sw - rinv02*velec*dsw; |
408 | velec *= sw; |
409 | |
410 | /* Update potential sums from outer loop */ |
411 | velecsum += velec; |
412 | |
413 | fscal = felec; |
414 | |
415 | /* Calculate temporary vectorial force */ |
416 | tx = fscal*dx02; |
417 | ty = fscal*dy02; |
418 | tz = fscal*dz02; |
419 | |
420 | /* Update vectorial force */ |
421 | fix0 += tx; |
422 | fiy0 += ty; |
423 | fiz0 += tz; |
424 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
425 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
426 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
427 | |
428 | } |
429 | |
430 | /************************** |
431 | * CALCULATE INTERACTIONS * |
432 | **************************/ |
433 | |
434 | if (rsq10<rcutoff2) |
435 | { |
436 | |
437 | r10 = rsq10*rinv10; |
438 | |
439 | /* EWALD ELECTROSTATICS */ |
440 | |
441 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
442 | ewrt = r10*ewtabscale; |
443 | ewitab = ewrt; |
444 | eweps = ewrt-ewitab; |
445 | ewitab = 4*ewitab; |
446 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
447 | velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
448 | felec = qq10*rinv10*(rinvsq10-felec); |
449 | |
450 | d = r10-rswitch; |
451 | d = (d>0.0) ? d : 0.0; |
452 | d2 = d*d; |
453 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
454 | |
455 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
456 | |
457 | /* Evaluate switch function */ |
458 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
459 | felec = felec*sw - rinv10*velec*dsw; |
460 | velec *= sw; |
461 | |
462 | /* Update potential sums from outer loop */ |
463 | velecsum += velec; |
464 | |
465 | fscal = felec; |
466 | |
467 | /* Calculate temporary vectorial force */ |
468 | tx = fscal*dx10; |
469 | ty = fscal*dy10; |
470 | tz = fscal*dz10; |
471 | |
472 | /* Update vectorial force */ |
473 | fix1 += tx; |
474 | fiy1 += ty; |
475 | fiz1 += tz; |
476 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
477 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
478 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
479 | |
480 | } |
481 | |
482 | /************************** |
483 | * CALCULATE INTERACTIONS * |
484 | **************************/ |
485 | |
486 | if (rsq11<rcutoff2) |
487 | { |
488 | |
489 | r11 = rsq11*rinv11; |
490 | |
491 | /* EWALD ELECTROSTATICS */ |
492 | |
493 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
494 | ewrt = r11*ewtabscale; |
495 | ewitab = ewrt; |
496 | eweps = ewrt-ewitab; |
497 | ewitab = 4*ewitab; |
498 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
499 | velec = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
500 | felec = qq11*rinv11*(rinvsq11-felec); |
501 | |
502 | d = r11-rswitch; |
503 | d = (d>0.0) ? d : 0.0; |
504 | d2 = d*d; |
505 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
506 | |
507 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
508 | |
509 | /* Evaluate switch function */ |
510 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
511 | felec = felec*sw - rinv11*velec*dsw; |
512 | velec *= sw; |
513 | |
514 | /* Update potential sums from outer loop */ |
515 | velecsum += velec; |
516 | |
517 | fscal = felec; |
518 | |
519 | /* Calculate temporary vectorial force */ |
520 | tx = fscal*dx11; |
521 | ty = fscal*dy11; |
522 | tz = fscal*dz11; |
523 | |
524 | /* Update vectorial force */ |
525 | fix1 += tx; |
526 | fiy1 += ty; |
527 | fiz1 += tz; |
528 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
529 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
530 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
531 | |
532 | } |
533 | |
534 | /************************** |
535 | * CALCULATE INTERACTIONS * |
536 | **************************/ |
537 | |
538 | if (rsq12<rcutoff2) |
539 | { |
540 | |
541 | r12 = rsq12*rinv12; |
542 | |
543 | /* EWALD ELECTROSTATICS */ |
544 | |
545 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
546 | ewrt = r12*ewtabscale; |
547 | ewitab = ewrt; |
548 | eweps = ewrt-ewitab; |
549 | ewitab = 4*ewitab; |
550 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
551 | velec = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
552 | felec = qq12*rinv12*(rinvsq12-felec); |
553 | |
554 | d = r12-rswitch; |
555 | d = (d>0.0) ? d : 0.0; |
556 | d2 = d*d; |
557 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
558 | |
559 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
560 | |
561 | /* Evaluate switch function */ |
562 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
563 | felec = felec*sw - rinv12*velec*dsw; |
564 | velec *= sw; |
565 | |
566 | /* Update potential sums from outer loop */ |
567 | velecsum += velec; |
568 | |
569 | fscal = felec; |
570 | |
571 | /* Calculate temporary vectorial force */ |
572 | tx = fscal*dx12; |
573 | ty = fscal*dy12; |
574 | tz = fscal*dz12; |
575 | |
576 | /* Update vectorial force */ |
577 | fix1 += tx; |
578 | fiy1 += ty; |
579 | fiz1 += tz; |
580 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
581 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
582 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
583 | |
584 | } |
585 | |
586 | /************************** |
587 | * CALCULATE INTERACTIONS * |
588 | **************************/ |
589 | |
590 | if (rsq20<rcutoff2) |
591 | { |
592 | |
593 | r20 = rsq20*rinv20; |
594 | |
595 | /* EWALD ELECTROSTATICS */ |
596 | |
597 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
598 | ewrt = r20*ewtabscale; |
599 | ewitab = ewrt; |
600 | eweps = ewrt-ewitab; |
601 | ewitab = 4*ewitab; |
602 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
603 | velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
604 | felec = qq20*rinv20*(rinvsq20-felec); |
605 | |
606 | d = r20-rswitch; |
607 | d = (d>0.0) ? d : 0.0; |
608 | d2 = d*d; |
609 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
610 | |
611 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
612 | |
613 | /* Evaluate switch function */ |
614 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
615 | felec = felec*sw - rinv20*velec*dsw; |
616 | velec *= sw; |
617 | |
618 | /* Update potential sums from outer loop */ |
619 | velecsum += velec; |
620 | |
621 | fscal = felec; |
622 | |
623 | /* Calculate temporary vectorial force */ |
624 | tx = fscal*dx20; |
625 | ty = fscal*dy20; |
626 | tz = fscal*dz20; |
627 | |
628 | /* Update vectorial force */ |
629 | fix2 += tx; |
630 | fiy2 += ty; |
631 | fiz2 += tz; |
632 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
633 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
634 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
635 | |
636 | } |
637 | |
638 | /************************** |
639 | * CALCULATE INTERACTIONS * |
640 | **************************/ |
641 | |
642 | if (rsq21<rcutoff2) |
643 | { |
644 | |
645 | r21 = rsq21*rinv21; |
646 | |
647 | /* EWALD ELECTROSTATICS */ |
648 | |
649 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
650 | ewrt = r21*ewtabscale; |
651 | ewitab = ewrt; |
652 | eweps = ewrt-ewitab; |
653 | ewitab = 4*ewitab; |
654 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
655 | velec = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
656 | felec = qq21*rinv21*(rinvsq21-felec); |
657 | |
658 | d = r21-rswitch; |
659 | d = (d>0.0) ? d : 0.0; |
660 | d2 = d*d; |
661 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
662 | |
663 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
664 | |
665 | /* Evaluate switch function */ |
666 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
667 | felec = felec*sw - rinv21*velec*dsw; |
668 | velec *= sw; |
669 | |
670 | /* Update potential sums from outer loop */ |
671 | velecsum += velec; |
672 | |
673 | fscal = felec; |
674 | |
675 | /* Calculate temporary vectorial force */ |
676 | tx = fscal*dx21; |
677 | ty = fscal*dy21; |
678 | tz = fscal*dz21; |
679 | |
680 | /* Update vectorial force */ |
681 | fix2 += tx; |
682 | fiy2 += ty; |
683 | fiz2 += tz; |
684 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
685 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
686 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
687 | |
688 | } |
689 | |
690 | /************************** |
691 | * CALCULATE INTERACTIONS * |
692 | **************************/ |
693 | |
694 | if (rsq22<rcutoff2) |
695 | { |
696 | |
697 | r22 = rsq22*rinv22; |
698 | |
699 | /* EWALD ELECTROSTATICS */ |
700 | |
701 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
702 | ewrt = r22*ewtabscale; |
703 | ewitab = ewrt; |
704 | eweps = ewrt-ewitab; |
705 | ewitab = 4*ewitab; |
706 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
707 | velec = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
708 | felec = qq22*rinv22*(rinvsq22-felec); |
709 | |
710 | d = r22-rswitch; |
711 | d = (d>0.0) ? d : 0.0; |
712 | d2 = d*d; |
713 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
714 | |
715 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
716 | |
717 | /* Evaluate switch function */ |
718 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
719 | felec = felec*sw - rinv22*velec*dsw; |
720 | velec *= sw; |
721 | |
722 | /* Update potential sums from outer loop */ |
723 | velecsum += velec; |
724 | |
725 | fscal = felec; |
726 | |
727 | /* Calculate temporary vectorial force */ |
728 | tx = fscal*dx22; |
729 | ty = fscal*dy22; |
730 | tz = fscal*dz22; |
731 | |
732 | /* Update vectorial force */ |
733 | fix2 += tx; |
734 | fiy2 += ty; |
735 | fiz2 += tz; |
736 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
737 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
738 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
739 | |
740 | } |
741 | |
742 | /* Inner loop uses 522 flops */ |
743 | } |
744 | /* End of innermost loop */ |
745 | |
746 | tx = ty = tz = 0; |
747 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
748 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
749 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
750 | tx += fix0; |
751 | ty += fiy0; |
752 | tz += fiz0; |
753 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
754 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
755 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
756 | tx += fix1; |
757 | ty += fiy1; |
758 | tz += fiz1; |
759 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
760 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
761 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
762 | tx += fix2; |
763 | ty += fiy2; |
764 | tz += fiz2; |
765 | fshift[i_shift_offset+XX0] += tx; |
766 | fshift[i_shift_offset+YY1] += ty; |
767 | fshift[i_shift_offset+ZZ2] += tz; |
768 | |
769 | ggid = gid[iidx]; |
770 | /* Update potential energies */ |
771 | kernel_data->energygrp_elec[ggid] += velecsum; |
772 | |
773 | /* Increment number of inner iterations */ |
774 | inneriter += j_index_end - j_index_start; |
775 | |
776 | /* Outer loop uses 31 flops */ |
777 | } |
778 | |
779 | /* Increment number of outer iterations */ |
780 | outeriter += nri; |
781 | |
782 | /* Update outer/inner flops */ |
783 | |
784 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*31 + inneriter*522)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_VF] += outeriter*31 + inneriter *522; |
785 | } |
786 | /* |
787 | * Gromacs nonbonded kernel: nb_kernel_ElecEwSw_VdwNone_GeomW3W3_F_c |
788 | * Electrostatics interaction: Ewald |
789 | * VdW interaction: None |
790 | * Geometry: Water3-Water3 |
791 | * Calculate force/pot: Force |
792 | */ |
793 | void |
794 | nb_kernel_ElecEwSw_VdwNone_GeomW3W3_F_c |
795 | (t_nblist * gmx_restrict__restrict nlist, |
796 | rvec * gmx_restrict__restrict xx, |
797 | rvec * gmx_restrict__restrict ff, |
798 | t_forcerec * gmx_restrict__restrict fr, |
799 | t_mdatoms * gmx_restrict__restrict mdatoms, |
800 | nb_kernel_data_t gmx_unused__attribute__ ((unused)) * gmx_restrict__restrict kernel_data, |
801 | t_nrnb * gmx_restrict__restrict nrnb) |
802 | { |
803 | int i_shift_offset,i_coord_offset,j_coord_offset; |
804 | int j_index_start,j_index_end; |
805 | int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter; |
806 | real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2; |
807 | int *iinr,*jindex,*jjnr,*shiftidx,*gid; |
808 | real *shiftvec,*fshift,*x,*f; |
809 | int vdwioffset0; |
810 | real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0; |
811 | int vdwioffset1; |
812 | real ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1; |
813 | int vdwioffset2; |
814 | real ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2; |
815 | int vdwjidx0; |
816 | real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0; |
817 | int vdwjidx1; |
818 | real jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1; |
819 | int vdwjidx2; |
820 | real jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2; |
821 | real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00; |
822 | real dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01,cexp1_01,cexp2_01; |
823 | real dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02,cexp1_02,cexp2_02; |
824 | real dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10,cexp1_10,cexp2_10; |
825 | real dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11,cexp1_11,cexp2_11; |
826 | real dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12,cexp1_12,cexp2_12; |
827 | real dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20,cexp1_20,cexp2_20; |
828 | real dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21,cexp1_21,cexp2_21; |
829 | real dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22,cexp1_22,cexp2_22; |
830 | real velec,felec,velecsum,facel,crf,krf,krf2; |
831 | real *charge; |
832 | int ewitab; |
833 | real ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace; |
834 | real *ewtab; |
835 | real rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw; |
836 | |
837 | x = xx[0]; |
838 | f = ff[0]; |
839 | |
840 | nri = nlist->nri; |
841 | iinr = nlist->iinr; |
842 | jindex = nlist->jindex; |
843 | jjnr = nlist->jjnr; |
844 | shiftidx = nlist->shift; |
845 | gid = nlist->gid; |
846 | shiftvec = fr->shift_vec[0]; |
847 | fshift = fr->fshift[0]; |
848 | facel = fr->epsfac; |
849 | charge = mdatoms->chargeA; |
850 | |
851 | sh_ewald = fr->ic->sh_ewald; |
852 | ewtab = fr->ic->tabq_coul_FDV0; |
853 | ewtabscale = fr->ic->tabq_scale; |
854 | ewtabhalfspace = 0.5/ewtabscale; |
855 | |
856 | /* Setup water-specific parameters */ |
857 | inr = nlist->iinr[0]; |
858 | iq0 = facel*charge[inr+0]; |
859 | iq1 = facel*charge[inr+1]; |
860 | iq2 = facel*charge[inr+2]; |
861 | |
862 | jq0 = charge[inr+0]; |
863 | jq1 = charge[inr+1]; |
864 | jq2 = charge[inr+2]; |
865 | qq00 = iq0*jq0; |
866 | qq01 = iq0*jq1; |
867 | qq02 = iq0*jq2; |
868 | qq10 = iq1*jq0; |
869 | qq11 = iq1*jq1; |
870 | qq12 = iq1*jq2; |
871 | qq20 = iq2*jq0; |
872 | qq21 = iq2*jq1; |
873 | qq22 = iq2*jq2; |
874 | |
875 | /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */ |
876 | rcutoff = fr->rcoulomb; |
877 | rcutoff2 = rcutoff*rcutoff; |
878 | |
879 | rswitch = fr->rcoulomb_switch; |
880 | /* Setup switch parameters */ |
881 | d = rcutoff-rswitch; |
882 | swV3 = -10.0/(d*d*d); |
883 | swV4 = 15.0/(d*d*d*d); |
884 | swV5 = -6.0/(d*d*d*d*d); |
885 | swF2 = -30.0/(d*d*d); |
886 | swF3 = 60.0/(d*d*d*d); |
887 | swF4 = -30.0/(d*d*d*d*d); |
888 | |
889 | outeriter = 0; |
890 | inneriter = 0; |
891 | |
892 | /* Start outer loop over neighborlists */ |
893 | for(iidx=0; iidx<nri; iidx++) |
894 | { |
895 | /* Load shift vector for this list */ |
896 | i_shift_offset = DIM3*shiftidx[iidx]; |
897 | shX = shiftvec[i_shift_offset+XX0]; |
898 | shY = shiftvec[i_shift_offset+YY1]; |
899 | shZ = shiftvec[i_shift_offset+ZZ2]; |
900 | |
901 | /* Load limits for loop over neighbors */ |
902 | j_index_start = jindex[iidx]; |
903 | j_index_end = jindex[iidx+1]; |
904 | |
905 | /* Get outer coordinate index */ |
906 | inr = iinr[iidx]; |
907 | i_coord_offset = DIM3*inr; |
908 | |
909 | /* Load i particle coords and add shift vector */ |
910 | ix0 = shX + x[i_coord_offset+DIM3*0+XX0]; |
911 | iy0 = shY + x[i_coord_offset+DIM3*0+YY1]; |
912 | iz0 = shZ + x[i_coord_offset+DIM3*0+ZZ2]; |
913 | ix1 = shX + x[i_coord_offset+DIM3*1+XX0]; |
914 | iy1 = shY + x[i_coord_offset+DIM3*1+YY1]; |
915 | iz1 = shZ + x[i_coord_offset+DIM3*1+ZZ2]; |
916 | ix2 = shX + x[i_coord_offset+DIM3*2+XX0]; |
917 | iy2 = shY + x[i_coord_offset+DIM3*2+YY1]; |
918 | iz2 = shZ + x[i_coord_offset+DIM3*2+ZZ2]; |
919 | |
920 | fix0 = 0.0; |
921 | fiy0 = 0.0; |
922 | fiz0 = 0.0; |
923 | fix1 = 0.0; |
924 | fiy1 = 0.0; |
925 | fiz1 = 0.0; |
926 | fix2 = 0.0; |
927 | fiy2 = 0.0; |
928 | fiz2 = 0.0; |
929 | |
930 | /* Start inner kernel loop */ |
931 | for(jidx=j_index_start; jidx<j_index_end; jidx++) |
932 | { |
933 | /* Get j neighbor index, and coordinate index */ |
934 | jnr = jjnr[jidx]; |
935 | j_coord_offset = DIM3*jnr; |
936 | |
937 | /* load j atom coordinates */ |
938 | jx0 = x[j_coord_offset+DIM3*0+XX0]; |
939 | jy0 = x[j_coord_offset+DIM3*0+YY1]; |
940 | jz0 = x[j_coord_offset+DIM3*0+ZZ2]; |
941 | jx1 = x[j_coord_offset+DIM3*1+XX0]; |
942 | jy1 = x[j_coord_offset+DIM3*1+YY1]; |
943 | jz1 = x[j_coord_offset+DIM3*1+ZZ2]; |
944 | jx2 = x[j_coord_offset+DIM3*2+XX0]; |
945 | jy2 = x[j_coord_offset+DIM3*2+YY1]; |
946 | jz2 = x[j_coord_offset+DIM3*2+ZZ2]; |
947 | |
948 | /* Calculate displacement vector */ |
949 | dx00 = ix0 - jx0; |
950 | dy00 = iy0 - jy0; |
951 | dz00 = iz0 - jz0; |
952 | dx01 = ix0 - jx1; |
953 | dy01 = iy0 - jy1; |
954 | dz01 = iz0 - jz1; |
955 | dx02 = ix0 - jx2; |
956 | dy02 = iy0 - jy2; |
957 | dz02 = iz0 - jz2; |
958 | dx10 = ix1 - jx0; |
959 | dy10 = iy1 - jy0; |
960 | dz10 = iz1 - jz0; |
961 | dx11 = ix1 - jx1; |
962 | dy11 = iy1 - jy1; |
963 | dz11 = iz1 - jz1; |
964 | dx12 = ix1 - jx2; |
965 | dy12 = iy1 - jy2; |
966 | dz12 = iz1 - jz2; |
967 | dx20 = ix2 - jx0; |
968 | dy20 = iy2 - jy0; |
969 | dz20 = iz2 - jz0; |
970 | dx21 = ix2 - jx1; |
971 | dy21 = iy2 - jy1; |
972 | dz21 = iz2 - jz1; |
973 | dx22 = ix2 - jx2; |
974 | dy22 = iy2 - jy2; |
975 | dz22 = iz2 - jz2; |
976 | |
977 | /* Calculate squared distance and things based on it */ |
978 | rsq00 = dx00*dx00+dy00*dy00+dz00*dz00; |
979 | rsq01 = dx01*dx01+dy01*dy01+dz01*dz01; |
980 | rsq02 = dx02*dx02+dy02*dy02+dz02*dz02; |
981 | rsq10 = dx10*dx10+dy10*dy10+dz10*dz10; |
982 | rsq11 = dx11*dx11+dy11*dy11+dz11*dz11; |
983 | rsq12 = dx12*dx12+dy12*dy12+dz12*dz12; |
984 | rsq20 = dx20*dx20+dy20*dy20+dz20*dz20; |
985 | rsq21 = dx21*dx21+dy21*dy21+dz21*dz21; |
986 | rsq22 = dx22*dx22+dy22*dy22+dz22*dz22; |
987 | |
988 | rinv00 = gmx_invsqrt(rsq00)gmx_software_invsqrt(rsq00); |
989 | rinv01 = gmx_invsqrt(rsq01)gmx_software_invsqrt(rsq01); |
990 | rinv02 = gmx_invsqrt(rsq02)gmx_software_invsqrt(rsq02); |
991 | rinv10 = gmx_invsqrt(rsq10)gmx_software_invsqrt(rsq10); |
992 | rinv11 = gmx_invsqrt(rsq11)gmx_software_invsqrt(rsq11); |
993 | rinv12 = gmx_invsqrt(rsq12)gmx_software_invsqrt(rsq12); |
994 | rinv20 = gmx_invsqrt(rsq20)gmx_software_invsqrt(rsq20); |
995 | rinv21 = gmx_invsqrt(rsq21)gmx_software_invsqrt(rsq21); |
996 | rinv22 = gmx_invsqrt(rsq22)gmx_software_invsqrt(rsq22); |
997 | |
998 | rinvsq00 = rinv00*rinv00; |
999 | rinvsq01 = rinv01*rinv01; |
1000 | rinvsq02 = rinv02*rinv02; |
1001 | rinvsq10 = rinv10*rinv10; |
1002 | rinvsq11 = rinv11*rinv11; |
1003 | rinvsq12 = rinv12*rinv12; |
1004 | rinvsq20 = rinv20*rinv20; |
1005 | rinvsq21 = rinv21*rinv21; |
1006 | rinvsq22 = rinv22*rinv22; |
1007 | |
1008 | /************************** |
1009 | * CALCULATE INTERACTIONS * |
1010 | **************************/ |
1011 | |
1012 | if (rsq00<rcutoff2) |
1013 | { |
1014 | |
1015 | r00 = rsq00*rinv00; |
1016 | |
1017 | /* EWALD ELECTROSTATICS */ |
1018 | |
1019 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1020 | ewrt = r00*ewtabscale; |
1021 | ewitab = ewrt; |
1022 | eweps = ewrt-ewitab; |
1023 | ewitab = 4*ewitab; |
1024 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1025 | velec = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
1026 | felec = qq00*rinv00*(rinvsq00-felec); |
1027 | |
1028 | d = r00-rswitch; |
1029 | d = (d>0.0) ? d : 0.0; |
1030 | d2 = d*d; |
1031 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
1032 | |
1033 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
1034 | |
1035 | /* Evaluate switch function */ |
1036 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1037 | felec = felec*sw - rinv00*velec*dsw; |
1038 | |
1039 | fscal = felec; |
1040 | |
1041 | /* Calculate temporary vectorial force */ |
1042 | tx = fscal*dx00; |
1043 | ty = fscal*dy00; |
1044 | tz = fscal*dz00; |
1045 | |
1046 | /* Update vectorial force */ |
1047 | fix0 += tx; |
1048 | fiy0 += ty; |
1049 | fiz0 += tz; |
1050 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1051 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1052 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1053 | |
1054 | } |
1055 | |
1056 | /************************** |
1057 | * CALCULATE INTERACTIONS * |
1058 | **************************/ |
1059 | |
1060 | if (rsq01<rcutoff2) |
1061 | { |
1062 | |
1063 | r01 = rsq01*rinv01; |
1064 | |
1065 | /* EWALD ELECTROSTATICS */ |
1066 | |
1067 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1068 | ewrt = r01*ewtabscale; |
1069 | ewitab = ewrt; |
1070 | eweps = ewrt-ewitab; |
1071 | ewitab = 4*ewitab; |
1072 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1073 | velec = qq01*(rinv01-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
1074 | felec = qq01*rinv01*(rinvsq01-felec); |
1075 | |
1076 | d = r01-rswitch; |
1077 | d = (d>0.0) ? d : 0.0; |
1078 | d2 = d*d; |
1079 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
1080 | |
1081 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
1082 | |
1083 | /* Evaluate switch function */ |
1084 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1085 | felec = felec*sw - rinv01*velec*dsw; |
1086 | |
1087 | fscal = felec; |
1088 | |
1089 | /* Calculate temporary vectorial force */ |
1090 | tx = fscal*dx01; |
1091 | ty = fscal*dy01; |
1092 | tz = fscal*dz01; |
1093 | |
1094 | /* Update vectorial force */ |
1095 | fix0 += tx; |
1096 | fiy0 += ty; |
1097 | fiz0 += tz; |
1098 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1099 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1100 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1101 | |
1102 | } |
1103 | |
1104 | /************************** |
1105 | * CALCULATE INTERACTIONS * |
1106 | **************************/ |
1107 | |
1108 | if (rsq02<rcutoff2) |
1109 | { |
1110 | |
1111 | r02 = rsq02*rinv02; |
1112 | |
1113 | /* EWALD ELECTROSTATICS */ |
1114 | |
1115 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1116 | ewrt = r02*ewtabscale; |
1117 | ewitab = ewrt; |
1118 | eweps = ewrt-ewitab; |
1119 | ewitab = 4*ewitab; |
1120 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1121 | velec = qq02*(rinv02-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
1122 | felec = qq02*rinv02*(rinvsq02-felec); |
1123 | |
1124 | d = r02-rswitch; |
1125 | d = (d>0.0) ? d : 0.0; |
1126 | d2 = d*d; |
1127 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
1128 | |
1129 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
1130 | |
1131 | /* Evaluate switch function */ |
1132 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1133 | felec = felec*sw - rinv02*velec*dsw; |
1134 | |
1135 | fscal = felec; |
1136 | |
1137 | /* Calculate temporary vectorial force */ |
1138 | tx = fscal*dx02; |
1139 | ty = fscal*dy02; |
1140 | tz = fscal*dz02; |
1141 | |
1142 | /* Update vectorial force */ |
1143 | fix0 += tx; |
1144 | fiy0 += ty; |
1145 | fiz0 += tz; |
1146 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1147 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1148 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1149 | |
1150 | } |
1151 | |
1152 | /************************** |
1153 | * CALCULATE INTERACTIONS * |
1154 | **************************/ |
1155 | |
1156 | if (rsq10<rcutoff2) |
1157 | { |
1158 | |
1159 | r10 = rsq10*rinv10; |
1160 | |
1161 | /* EWALD ELECTROSTATICS */ |
1162 | |
1163 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1164 | ewrt = r10*ewtabscale; |
1165 | ewitab = ewrt; |
1166 | eweps = ewrt-ewitab; |
1167 | ewitab = 4*ewitab; |
1168 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1169 | velec = qq10*(rinv10-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
1170 | felec = qq10*rinv10*(rinvsq10-felec); |
1171 | |
1172 | d = r10-rswitch; |
1173 | d = (d>0.0) ? d : 0.0; |
1174 | d2 = d*d; |
1175 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
1176 | |
1177 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
1178 | |
1179 | /* Evaluate switch function */ |
1180 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1181 | felec = felec*sw - rinv10*velec*dsw; |
1182 | |
1183 | fscal = felec; |
1184 | |
1185 | /* Calculate temporary vectorial force */ |
1186 | tx = fscal*dx10; |
1187 | ty = fscal*dy10; |
1188 | tz = fscal*dz10; |
1189 | |
1190 | /* Update vectorial force */ |
1191 | fix1 += tx; |
1192 | fiy1 += ty; |
1193 | fiz1 += tz; |
1194 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1195 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1196 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1197 | |
1198 | } |
1199 | |
1200 | /************************** |
1201 | * CALCULATE INTERACTIONS * |
1202 | **************************/ |
1203 | |
1204 | if (rsq11<rcutoff2) |
1205 | { |
1206 | |
1207 | r11 = rsq11*rinv11; |
1208 | |
1209 | /* EWALD ELECTROSTATICS */ |
1210 | |
1211 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1212 | ewrt = r11*ewtabscale; |
1213 | ewitab = ewrt; |
1214 | eweps = ewrt-ewitab; |
1215 | ewitab = 4*ewitab; |
1216 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1217 | velec = qq11*(rinv11-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
1218 | felec = qq11*rinv11*(rinvsq11-felec); |
1219 | |
1220 | d = r11-rswitch; |
1221 | d = (d>0.0) ? d : 0.0; |
1222 | d2 = d*d; |
1223 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
1224 | |
1225 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
1226 | |
1227 | /* Evaluate switch function */ |
1228 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1229 | felec = felec*sw - rinv11*velec*dsw; |
1230 | |
1231 | fscal = felec; |
1232 | |
1233 | /* Calculate temporary vectorial force */ |
1234 | tx = fscal*dx11; |
1235 | ty = fscal*dy11; |
1236 | tz = fscal*dz11; |
1237 | |
1238 | /* Update vectorial force */ |
1239 | fix1 += tx; |
1240 | fiy1 += ty; |
1241 | fiz1 += tz; |
1242 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1243 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1244 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1245 | |
1246 | } |
1247 | |
1248 | /************************** |
1249 | * CALCULATE INTERACTIONS * |
1250 | **************************/ |
1251 | |
1252 | if (rsq12<rcutoff2) |
1253 | { |
1254 | |
1255 | r12 = rsq12*rinv12; |
1256 | |
1257 | /* EWALD ELECTROSTATICS */ |
1258 | |
1259 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1260 | ewrt = r12*ewtabscale; |
1261 | ewitab = ewrt; |
1262 | eweps = ewrt-ewitab; |
1263 | ewitab = 4*ewitab; |
1264 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1265 | velec = qq12*(rinv12-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
1266 | felec = qq12*rinv12*(rinvsq12-felec); |
1267 | |
1268 | d = r12-rswitch; |
1269 | d = (d>0.0) ? d : 0.0; |
1270 | d2 = d*d; |
1271 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
1272 | |
1273 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
1274 | |
1275 | /* Evaluate switch function */ |
1276 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1277 | felec = felec*sw - rinv12*velec*dsw; |
1278 | |
1279 | fscal = felec; |
1280 | |
1281 | /* Calculate temporary vectorial force */ |
1282 | tx = fscal*dx12; |
1283 | ty = fscal*dy12; |
1284 | tz = fscal*dz12; |
1285 | |
1286 | /* Update vectorial force */ |
1287 | fix1 += tx; |
1288 | fiy1 += ty; |
1289 | fiz1 += 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 (rsq20<rcutoff2) |
1301 | { |
1302 | |
1303 | r20 = rsq20*rinv20; |
1304 | |
1305 | /* EWALD ELECTROSTATICS */ |
1306 | |
1307 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1308 | ewrt = r20*ewtabscale; |
1309 | ewitab = ewrt; |
1310 | eweps = ewrt-ewitab; |
1311 | ewitab = 4*ewitab; |
1312 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1313 | velec = qq20*(rinv20-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
1314 | felec = qq20*rinv20*(rinvsq20-felec); |
1315 | |
1316 | d = r20-rswitch; |
1317 | d = (d>0.0) ? d : 0.0; |
1318 | d2 = d*d; |
1319 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
1320 | |
1321 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
1322 | |
1323 | /* Evaluate switch function */ |
1324 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1325 | felec = felec*sw - rinv20*velec*dsw; |
1326 | |
1327 | fscal = felec; |
1328 | |
1329 | /* Calculate temporary vectorial force */ |
1330 | tx = fscal*dx20; |
1331 | ty = fscal*dy20; |
1332 | tz = fscal*dz20; |
1333 | |
1334 | /* Update vectorial force */ |
1335 | fix2 += tx; |
1336 | fiy2 += ty; |
1337 | fiz2 += tz; |
1338 | f[j_coord_offset+DIM3*0+XX0] -= tx; |
1339 | f[j_coord_offset+DIM3*0+YY1] -= ty; |
1340 | f[j_coord_offset+DIM3*0+ZZ2] -= tz; |
1341 | |
1342 | } |
1343 | |
1344 | /************************** |
1345 | * CALCULATE INTERACTIONS * |
1346 | **************************/ |
1347 | |
1348 | if (rsq21<rcutoff2) |
1349 | { |
1350 | |
1351 | r21 = rsq21*rinv21; |
1352 | |
1353 | /* EWALD ELECTROSTATICS */ |
1354 | |
1355 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1356 | ewrt = r21*ewtabscale; |
1357 | ewitab = ewrt; |
1358 | eweps = ewrt-ewitab; |
1359 | ewitab = 4*ewitab; |
1360 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1361 | velec = qq21*(rinv21-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
1362 | felec = qq21*rinv21*(rinvsq21-felec); |
1363 | |
1364 | d = r21-rswitch; |
1365 | d = (d>0.0) ? d : 0.0; |
1366 | d2 = d*d; |
1367 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
1368 | |
1369 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
1370 | |
1371 | /* Evaluate switch function */ |
1372 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1373 | felec = felec*sw - rinv21*velec*dsw; |
1374 | |
1375 | fscal = felec; |
1376 | |
1377 | /* Calculate temporary vectorial force */ |
1378 | tx = fscal*dx21; |
1379 | ty = fscal*dy21; |
1380 | tz = fscal*dz21; |
1381 | |
1382 | /* Update vectorial force */ |
1383 | fix2 += tx; |
1384 | fiy2 += ty; |
1385 | fiz2 += tz; |
1386 | f[j_coord_offset+DIM3*1+XX0] -= tx; |
1387 | f[j_coord_offset+DIM3*1+YY1] -= ty; |
1388 | f[j_coord_offset+DIM3*1+ZZ2] -= tz; |
1389 | |
1390 | } |
1391 | |
1392 | /************************** |
1393 | * CALCULATE INTERACTIONS * |
1394 | **************************/ |
1395 | |
1396 | if (rsq22<rcutoff2) |
1397 | { |
1398 | |
1399 | r22 = rsq22*rinv22; |
1400 | |
1401 | /* EWALD ELECTROSTATICS */ |
1402 | |
1403 | /* Calculate Ewald table index by multiplying r with scale and truncate to integer */ |
1404 | ewrt = r22*ewtabscale; |
1405 | ewitab = ewrt; |
1406 | eweps = ewrt-ewitab; |
1407 | ewitab = 4*ewitab; |
1408 | felec = ewtab[ewitab]+eweps*ewtab[ewitab+1]; |
1409 | velec = qq22*(rinv22-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec))); |
1410 | felec = qq22*rinv22*(rinvsq22-felec); |
1411 | |
1412 | d = r22-rswitch; |
1413 | d = (d>0.0) ? d : 0.0; |
1414 | d2 = d*d; |
1415 | sw = 1.0+d2*d*(swV3+d*(swV4+d*swV5)); |
1416 | |
1417 | dsw = d2*(swF2+d*(swF3+d*swF4)); |
1418 | |
1419 | /* Evaluate switch function */ |
1420 | /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */ |
1421 | felec = felec*sw - rinv22*velec*dsw; |
1422 | |
1423 | fscal = felec; |
1424 | |
1425 | /* Calculate temporary vectorial force */ |
1426 | tx = fscal*dx22; |
1427 | ty = fscal*dy22; |
1428 | tz = fscal*dz22; |
1429 | |
1430 | /* Update vectorial force */ |
1431 | fix2 += tx; |
1432 | fiy2 += ty; |
1433 | fiz2 += tz; |
1434 | f[j_coord_offset+DIM3*2+XX0] -= tx; |
1435 | f[j_coord_offset+DIM3*2+YY1] -= ty; |
1436 | f[j_coord_offset+DIM3*2+ZZ2] -= tz; |
1437 | |
1438 | } |
1439 | |
1440 | /* Inner loop uses 504 flops */ |
1441 | } |
1442 | /* End of innermost loop */ |
1443 | |
1444 | tx = ty = tz = 0; |
1445 | f[i_coord_offset+DIM3*0+XX0] += fix0; |
1446 | f[i_coord_offset+DIM3*0+YY1] += fiy0; |
1447 | f[i_coord_offset+DIM3*0+ZZ2] += fiz0; |
1448 | tx += fix0; |
1449 | ty += fiy0; |
1450 | tz += fiz0; |
1451 | f[i_coord_offset+DIM3*1+XX0] += fix1; |
1452 | f[i_coord_offset+DIM3*1+YY1] += fiy1; |
1453 | f[i_coord_offset+DIM3*1+ZZ2] += fiz1; |
1454 | tx += fix1; |
1455 | ty += fiy1; |
1456 | tz += fiz1; |
1457 | f[i_coord_offset+DIM3*2+XX0] += fix2; |
1458 | f[i_coord_offset+DIM3*2+YY1] += fiy2; |
1459 | f[i_coord_offset+DIM3*2+ZZ2] += fiz2; |
1460 | tx += fix2; |
1461 | ty += fiy2; |
1462 | tz += fiz2; |
1463 | fshift[i_shift_offset+XX0] += tx; |
1464 | fshift[i_shift_offset+YY1] += ty; |
1465 | fshift[i_shift_offset+ZZ2] += tz; |
1466 | |
1467 | /* Increment number of inner iterations */ |
1468 | inneriter += j_index_end - j_index_start; |
1469 | |
1470 | /* Outer loop uses 30 flops */ |
1471 | } |
1472 | |
1473 | /* Increment number of outer iterations */ |
1474 | outeriter += nri; |
1475 | |
1476 | /* Update outer/inner flops */ |
1477 | |
1478 | inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*30 + inneriter*504)(nrnb)->n[eNR_NBKERNEL_ELEC_W3W3_F] += outeriter*30 + inneriter *504; |
1479 | } |