Commit 19e8e1f3 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2252 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent fb0c73f5

src/min_cg.cpp

+2 −0
Original line number Diff line number Diff line
@@ -148,6 +148,7 @@ void MinCG::run() 
	

  einitial = ecurrent;



  f = NULL;

  if (ndof) f = atom->f[0];

  tmp = 0.0;

  for (int i = 0; i < ndof; i++) tmp += f[i]*f[i];
@@ -206,6 +207,7 @@ void MinCG::run() 
	

  efinal = ecurrent;



  f = NULL;

  if (ndof) f = atom->f[0];

  tmp = 0.0;

  for (int i = 0; i < ndof; i++) tmp += f[i]*f[i];

src/min_sd.cpp

+3 −2
Original line number Diff line number Diff line
@@ -38,7 +38,8 @@ int MinSD::iterate(int n) 
  int i,fail,ntimestep;

  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];



  neval = 0;
@@ -65,7 +66,7 @@ int MinSD::iterate(int n) 


    // force tolerance criterion



    f = atom->f[0];

    if (ndof) f = atom->f[0];

    dot = 0.0;

    for (i = 0; i < ndof; i++) dot += f[i]*f[i];

    MPI_Allreduce(&dot,&dotall,1,MPI_DOUBLE,MPI_SUM,world);

CRA Git | Maintained and supported by SUSTech CRA and CCSE