ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2693 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2009-03-20 15:01:17 +00:00
parent dc80368475
commit e0665d834a
4 changed files with 6 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/dump_custom.cpp
View File

@ -548,7 +548,7 @@ int DumpCustom::count()
dchoose[i] = (image[i] >> 10 & 1023) - 512;
ptr = dchoose;
nstride = 1;
} else if (thresh_array[ithresh] == IX) {
} else if (thresh_array[ithresh] == IZ) {
int *image = atom->image;
for (i = 0; i < nlocal; i++)
dchoose[i] = (image[i] >> 20) - 512;

9
src/min_cg.cpp
View File

@ -169,7 +169,6 @@ void MinCG::run()
// normalize energy if thermo PE does
setup();
setup_vectors();
// setup any extra dof due to fixes
// can't be done until now b/c update init() comes before modify init()
@ -807,7 +806,7 @@ int MinCG::linemin_quadratic(int n, double *x, double *dir,
}
// check if ready for quadratic projection, equivalent to secant method
// alpha0 = projected alpha, perform step, exit with success
// alpha0 = projected alpha
relerr = fabs(1.0+(0.5*alpha*(alpha-alphaprev)*(fh+fhprev)-eng)/engprev);
alpha0 = alpha - (alpha-alphaprev)*fh/delfh;
@ -825,11 +824,9 @@ int MinCG::linemin_quadratic(int n, double *x, double *dir,
de_ideal = -BACKTRACK_SLOPE*alpha0*fdotdirall;
de = eng - eoriginal;
if (de <= de_ideal || de_ideal >= -IDEAL_TOL) {
return 0;
}
if (de <= de_ideal || de_ideal >= -IDEAL_TOL) return 0;
// Drop back from alpha0 to alpha
// drop back from alpha0 to alpha
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];

2
src/run.cpp
View File

@ -110,7 +110,7 @@ void Run::command(int narg, char **arg)
// adjust nsteps if upto was specified
if (uptoflag) nsteps = nsteps - update->ntimestep;
if (uptoflag) nsteps -= update->ntimestep;
// error check