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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2252 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-11-24 15:02:29 +00:00
parent fb0c73f59d
commit 19e8e1f319
2 changed files with 5 additions and 2 deletions
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2
src/min_cg.cpp
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@ -148,6 +148,7 @@ void MinCG::run()
einitial = ecurrent; einitial = ecurrent;
f = NULL;
if (ndof) f = atom->f[0]; if (ndof) f = atom->f[0];
tmp = 0.0; tmp = 0.0;
for (int i = 0; i < ndof; i++) tmp += f[i]*f[i]; for (int i = 0; i < ndof; i++) tmp += f[i]*f[i];
@ -206,6 +207,7 @@ void MinCG::run()
efinal = ecurrent; efinal = ecurrent;
f = NULL;
if (ndof) f = atom->f[0]; if (ndof) f = atom->f[0];
tmp = 0.0; tmp = 0.0;
for (int i = 0; i < ndof; i++) tmp += f[i]*f[i]; for (int i = 0; i < ndof; i++) tmp += f[i]*f[i];

5
src/min_sd.cpp
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@ -38,7 +38,8 @@ int MinSD::iterate(int n)
int i,fail,ntimestep; int i,fail,ntimestep;
double dot,dotall; double dot,dotall;
double *f = atom->f[0]; double *f = NULL;
if (ndof) f = atom->f[0];
for (i = 0; i < ndof; i++) h[i] = f[i]; for (i = 0; i < ndof; i++) h[i] = f[i];
neval = 0; neval = 0;
@ -65,7 +66,7 @@ int MinSD::iterate(int n)
// force tolerance criterion // force tolerance criterion
f = atom->f[0]; if (ndof) f = atom->f[0];
dot = 0.0; dot = 0.0;
for (i = 0; i < ndof; i++) dot += f[i]*f[i]; for (i = 0; i < ndof; i++) dot += f[i]*f[i];
MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);