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

more cleanup

Browse Source
This commit is contained in:
Julien Guénolé
2017-07-11 15:02:43 +02:00
parent fc31bde345
commit 690d93f763
1 changed files with 3 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files

21
src/min_adaptglok.cpp
View File

@ -21,26 +21,12 @@
#include "timer.h"
#include "error.h"
//#include "neighbor.h"
//#include "pair.h"
using namespace LAMMPS_NS;
// EPS_ENERGY = minimum normalization for energy tolerance
#define EPS_ENERGY 1.0e-8
/* Default values defined in min.cpp > Min::Min(LAMMPS *lmp) : Pointers(lmp)
#define DELAYSTEP 20
#define DT_GROW 1.1
#define DT_SHRINK 0.5
#define ALPHA0 0.25
#define ALPHA_SHRINK 0.99
#define TMAX 2.0
#define TMIN 0.02 // as harcoded in IMD: 1/50
*/
/* ---------------------------------------------------------------------- */
MinAdaptGlok::MinAdaptGlok(LAMMPS *lmp) : Min(lmp) {}
@ -51,12 +37,11 @@ void MinAdaptGlok::init()
{
Min::init();
dt = update->dt;
dtinit = dt;
dt = dtinit = update->dt;
dtmax = TMAX * dt;
dtmin = TMIN * dt;
alpha = ALPHA0;
ntimestep_fire = last_negative = update->ntimestep;
last_negative = ntimestep_fire = update->ntimestep;
}
/* ---------------------------------------------------------------------- */
@ -163,7 +148,7 @@ int MinAdaptGlok::iterate(int maxiter)
}
scale1 = 1.0 - alpha;
if (fdotfall == 0.0) scale2 = alpha;
if (fdotfall <= 1e-20) scale2 = 0.0;
else scale2 = alpha * sqrt(vdotvall/fdotfall);
if (ntimestep - last_negative > DELAYSTEP) {