jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2223 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-11-06 15:17:59 +00:00
parent a5baf7e282
commit 2470451226
1 changed files with 7 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
src/min_cg.cpp
View File

@ -148,7 +148,7 @@ void MinCG::run()
einitial = ecurrent;
f = atom->f[0];
if (ndof) f = atom->f[0];
tmp = 0.0;
for (int i = 0; i < ndof; i++) tmp += f[i]*f[i];
MPI_Allreduce(&tmp,&fnorm2_init,1,MPI_DOUBLE,MPI_SUM,world);
@ -206,7 +206,7 @@ void MinCG::run()
efinal = ecurrent;
f = atom->f[0];
if (ndof) f = atom->f[0];
tmp = 0.0;
for (int i = 0; i < ndof; i++) tmp += f[i]*f[i];
MPI_Allreduce(&tmp,&fnorm2_final,1,MPI_DOUBLE,MPI_SUM,world);
@ -277,7 +277,8 @@ int MinCG::iterate(int n)
int i,fail,ntimestep;
double beta,gg,dot[2],dotall[2];
double *f = atom->f[0];
double *f = NULL;
if (ndof) atom->f[0];
for (i = 0; i < ndof; i++) h[i] = g[i] = f[i];
dot[0] = 0.0;
@ -308,7 +309,7 @@ int MinCG::iterate(int n)
// force tolerance criterion
f = atom->f[0];
if (ndof) f = atom->f[0];
dot[0] = dot[1] = 0.0;
for (i = 0; i < ndof; i++) {
dot[0] += f[i]*f[i];
@ -506,7 +507,8 @@ int MinCG::linemin_backtrack(int n, double *x, double *dir, double eng,
// stopping criterion, must be scaled by normflag
double *f = atom->f[0];
double *f = NULL;
if (n) f = atom->f[0];
double fdotdirme = 0.0;
for (i = 0; i < n; i++) fdotdirme += f[i]*dir[i];
double fdotdirall;