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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-06-17 23:48:15 +00:00
parent b161fbb52a
commit d55f968432
112 changed files with 1525 additions and 1350 deletions
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16
src/min_hftn.cpp
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@ -42,12 +42,12 @@ using namespace LAMMPS_NS;
//---- CONSTANTS MAP TO stopstrings DECLARED IN Min.run (min.cpp).
static const int STOP_MAX_ITER = 0; //-- MAX ITERATIONS EXCEEDED
static const int STOP_MAX_FORCE_EVALS = 1; //-- MAX FORCE EVALUATIONS EXCEEDED
static const int STOP_ENERGY_TOL = 2; //-- STEP DID NOT CHANGE ENERGY
static const int STOP_FORCE_TOL = 3; //-- CONVERGED TO DESIRED FORCE TOL
static const int STOP_TR_TOO_SMALL = 8; //-- TRUST REGION TOO SMALL
static const int STOP_ERROR = 9; //-- INTERNAL ERROR
static const int STOP_MAX_ITER = Min::MAXITER; //-- MAX ITERATIONS EXCEEDED
static const int STOP_MAX_FORCE_EVALS = Min::MAXEVAL; //-- MAX FORCE EVALUATIONS EXCEEDED
static const int STOP_ENERGY_TOL = Min::ETOL; //-- STEP DID NOT CHANGE ENERGY
static const int STOP_FORCE_TOL = Min::FTOL; //-- CONVERGED TO DESIRED FORCE TOL
static const int STOP_TR_TOO_SMALL = Min::TRSMALL; //-- TRUST REGION TOO SMALL
static const int STOP_ERROR = Min::INTERROR; //-- INTERNAL ERROR
static const int NO_CGSTEP_BECAUSE_F_TOL_SATISFIED = 0;
static const int CGSTEP_NEWTON = 1;
@ -292,6 +292,10 @@ int MinHFTN::execute_hftn_(const bool bPrintProgress,
double dCurrentEnergy = dInitialEnergy;
double dCurrentForce2 = dInitialForce2;
for (niter = 0; niter < update->nsteps; niter++) {
if (timer->check_timeout(niter))
return(Min::TIMEOUT);
(update->ntimestep)++;
//---- CALL THE INNER LOOP TO GET THE NEXT TRUST REGION STEP.