2 * Copyright (c) Erik Lindahl, David van der Spoel 2003
4 * This file is generated automatically at compile time
5 * by the program mknb in the Gromacs distribution.
7 * Options used when generation this file:
11 * Software invsqrt: no
20 #ifdef GMX_THREAD_SHM_FDECOMP
21 #include<thread_mpi.h>
23 #define ALMOST_ZERO 1e-30
24 #define ALMOST_ONE 1-(1e-30)
27 #include "nb_kernel131_adress.h"
32 * Gromacs nonbonded kernel nb_kernel131_adress_cg
33 * Coulomb interaction: Normal Coulomb
34 * VdW interaction: Tabulated
35 * water optimization: SPC/TIP3P - other atoms
36 * Calculate forces: yes
38 void nb_kernel131_adress_cg(
72 int nri,ntype,nthreads;
73 real facel,krf,crf,tabscale,gbtabscale;
74 int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
75 int nn0,nn1,nouter,ninner;
87 real Y,F,Geps,Heps2,Fp,VV;
90 real ix1,iy1,iz1,fix1,fiy1,fiz1;
91 real ix2,iy2,iz2,fix2,fiy2,fiz2;
92 real ix3,iy3,iz3,fix3,fiy3,fiz3;
93 real jx1,jy1,jz1,fjx1,fjy1,fjz1;
94 real dx11,dy11,dz11,rsq11,rinv11;
95 real dx21,dy21,dz21,rsq21,rinv21;
96 real dx31,dy31,dz31,rsq31,rinv31;
99 real weight_cg1, weight_cg2, weight_product;
104 nthreads = *p_nthreads;
108 tabscale = *p_tabscale;
110 qO = facel*charge[ii];
111 qH = facel*charge[ii+1];
112 nti = 2*ntype*type[ii];
119 #ifdef GMX_THREAD_SHM_FDECOMP
120 tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
122 nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
124 tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
131 for(n=nn0; (n<nn1); n++)
135 shY = shiftvec[is3+1];
136 shZ = shiftvec[is3+2];
141 ix1 = shX + pos[ii3+0];
142 iy1 = shY + pos[ii3+1];
143 iz1 = shZ + pos[ii3+2];
144 ix2 = shX + pos[ii3+3];
145 iy2 = shY + pos[ii3+4];
146 iz2 = shZ + pos[ii3+5];
147 ix3 = shX + pos[ii3+6];
148 iy3 = shY + pos[ii3+7];
149 iz3 = shZ + pos[ii3+8];
163 for(k=nj0; (k<nj1); k++)
166 weight_cg2 = wf[jnr];
167 weight_product = weight_cg1*weight_cg2;
168 if (weight_product < ALMOST_ZERO) {
171 else if (weight_product >= ALMOST_ONE)
173 /* force is zero, skip this molecule */
178 hybscal = 1.0 - weight_product;
187 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
191 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
195 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
196 rinv11 = 1.0/sqrt(rsq11);
197 rinv21 = 1.0/sqrt(rsq21);
198 rinv31 = 1.0/sqrt(rsq31);
201 tj = nti+2*type[jnr];
203 c12 = vdwparam[tj+1];
204 rinvsq = rinv11*rinv11;
215 Geps = eps*VFtab[nnn+2];
216 Heps2 = eps2*VFtab[nnn+3];
219 FF = Fp+Geps+2.0*Heps2;
225 Geps = eps*VFtab[nnn+2];
226 Heps2 = eps2*VFtab[nnn+3];
229 FF = Fp+Geps+2.0*Heps2;
232 Vvdwtot = Vvdwtot+ Vvdw6 + Vvdw12;
233 fscal = (vcoul)*rinvsq-((fijD+fijR)*tabscale)*rinv11;
241 fjx1 = faction[j3+0] - tx;
242 fjy1 = faction[j3+1] - ty;
243 fjz1 = faction[j3+2] - tz;
245 rinvsq = rinv21*rinv21;
248 fscal = (vcoul)*rinvsq;
259 rinvsq = rinv31*rinv31;
262 fscal = (vcoul)*rinvsq;
270 faction[j3+0] = fjx1 - tx;
271 faction[j3+1] = fjy1 - ty;
272 faction[j3+2] = fjz1 - tz;
275 faction[ii3+0] = faction[ii3+0] + fix1;
276 faction[ii3+1] = faction[ii3+1] + fiy1;
277 faction[ii3+2] = faction[ii3+2] + fiz1;
278 faction[ii3+3] = faction[ii3+3] + fix2;
279 faction[ii3+4] = faction[ii3+4] + fiy2;
280 faction[ii3+5] = faction[ii3+5] + fiz2;
281 faction[ii3+6] = faction[ii3+6] + fix3;
282 faction[ii3+7] = faction[ii3+7] + fiy3;
283 faction[ii3+8] = faction[ii3+8] + fiz3;
284 fshift[is3] = fshift[is3]+fix1+fix2+fix3;
285 fshift[is3+1] = fshift[is3+1]+fiy1+fiy2+fiy3;
286 fshift[is3+2] = fshift[is3+2]+fiz1+fiz2+fiz3;
288 Vc[ggid] = Vc[ggid] + vctot;
289 Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
290 ninner = ninner + nj1 - nj0;
293 nouter = nouter + nn1 - nn0;
306 * Gromacs nonbonded kernel nb_kernel131_adress_ex
307 * Coulomb interaction: Normal Coulomb
308 * VdW interaction: Tabulated
309 * water optimization: SPC/TIP3P - other atoms
310 * Calculate forces: yes
312 void nb_kernel131_adress_ex(
346 int nri,ntype,nthreads;
347 real facel,krf,crf,tabscale,gbtabscale;
348 int n,ii,is3,ii3,k,nj0,nj1,jnr,j3,ggid;
349 int nn0,nn1,nouter,ninner;
361 real Y,F,Geps,Heps2,Fp,VV;
364 real ix1,iy1,iz1,fix1,fiy1,fiz1;
365 real ix2,iy2,iz2,fix2,fiy2,fiz2;
366 real ix3,iy3,iz3,fix3,fiy3,fiz3;
367 real jx1,jy1,jz1,fjx1,fjy1,fjz1;
368 real dx11,dy11,dz11,rsq11,rinv11;
369 real dx21,dy21,dz21,rsq21,rinv21;
370 real dx31,dy31,dz31,rsq31,rinv31;
373 real weight_cg1, weight_cg2, weight_product;
378 nthreads = *p_nthreads;
382 tabscale = *p_tabscale;
384 qO = facel*charge[ii];
385 qH = facel*charge[ii+1];
386 nti = 2*ntype*type[ii];
393 #ifdef GMX_THREAD_SHM_FDECOMP
394 tMPI_Thread_mutex_lock((tMPI_Thread_mutex_t *)mtx);
396 nn1 = nn0+(nri-nn0)/(2*nthreads)+10;
398 tMPI_Thread_mutex_unlock((tMPI_Thread_mutex_t *)mtx);
405 for(n=nn0; (n<nn1); n++)
409 shY = shiftvec[is3+1];
410 shZ = shiftvec[is3+2];
415 ix1 = shX + pos[ii3+0];
416 iy1 = shY + pos[ii3+1];
417 iz1 = shZ + pos[ii3+2];
418 ix2 = shX + pos[ii3+3];
419 iy2 = shY + pos[ii3+4];
420 iz2 = shZ + pos[ii3+5];
421 ix3 = shX + pos[ii3+6];
422 iy3 = shY + pos[ii3+7];
423 iz3 = shZ + pos[ii3+8];
437 for(k=nj0; (k<nj1); k++)
440 weight_cg2 = wf[jnr];
441 weight_product = weight_cg1*weight_cg2;
442 if (weight_product < ALMOST_ZERO) {
443 /* force is zero, skip this molecule */
446 else if (weight_product >= ALMOST_ONE)
452 hybscal = weight_product;
461 rsq11 = dx11*dx11+dy11*dy11+dz11*dz11;
465 rsq21 = dx21*dx21+dy21*dy21+dz21*dz21;
469 rsq31 = dx31*dx31+dy31*dy31+dz31*dz31;
470 rinv11 = 1.0/sqrt(rsq11);
471 rinv21 = 1.0/sqrt(rsq21);
472 rinv31 = 1.0/sqrt(rsq31);
475 tj = nti+2*type[jnr];
477 c12 = vdwparam[tj+1];
478 rinvsq = rinv11*rinv11;
489 Geps = eps*VFtab[nnn+2];
490 Heps2 = eps2*VFtab[nnn+3];
493 FF = Fp+Geps+2.0*Heps2;
499 Geps = eps*VFtab[nnn+2];
500 Heps2 = eps2*VFtab[nnn+3];
503 FF = Fp+Geps+2.0*Heps2;
506 Vvdwtot = Vvdwtot+ Vvdw6 + Vvdw12;
507 fscal = (vcoul)*rinvsq-((fijD+fijR)*tabscale)*rinv11;
509 if(force_cap>0 && (fabs(fscal)> force_cap)){
510 fscal=force_cap*fscal/fabs(fscal);
518 fjx1 = faction[j3+0] - tx;
519 fjy1 = faction[j3+1] - ty;
520 fjz1 = faction[j3+2] - tz;
522 rinvsq = rinv21*rinv21;
525 fscal = (vcoul)*rinvsq;
527 if(force_cap>0 && (fabs(fscal)> force_cap)){
528 fscal=force_cap*fscal/fabs(fscal);
539 rinvsq = rinv31*rinv31;
542 fscal = (vcoul)*rinvsq;
544 if(force_cap>0 && (fabs(fscal)> force_cap)){
545 fscal=force_cap*fscal/fabs(fscal);
553 faction[j3+0] = fjx1 - tx;
554 faction[j3+1] = fjy1 - ty;
555 faction[j3+2] = fjz1 - tz;
558 faction[ii3+0] = faction[ii3+0] + fix1;
559 faction[ii3+1] = faction[ii3+1] + fiy1;
560 faction[ii3+2] = faction[ii3+2] + fiz1;
561 faction[ii3+3] = faction[ii3+3] + fix2;
562 faction[ii3+4] = faction[ii3+4] + fiy2;
563 faction[ii3+5] = faction[ii3+5] + fiz2;
564 faction[ii3+6] = faction[ii3+6] + fix3;
565 faction[ii3+7] = faction[ii3+7] + fiy3;
566 faction[ii3+8] = faction[ii3+8] + fiz3;
567 fshift[is3] = fshift[is3]+fix1+fix2+fix3;
568 fshift[is3+1] = fshift[is3+1]+fiy1+fiy2+fiy3;
569 fshift[is3+2] = fshift[is3+2]+fiz1+fiz2+fiz3;
571 Vc[ggid] = Vc[ggid] + vctot;
572 Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
573 ninner = ninner + nj1 - nj0;
576 nouter = nouter + nn1 - nn0;