git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2011-01-11 00:41:00 +00:00
parent 4bc2d6f332
commit 82ec94916d
79 changed files with 458 additions and 315 deletions

View File

@ -15,6 +15,7 @@
#define LMP_UPDATE_H
#include "pointers.h"
#include "lmptype.h"
namespace LAMMPS_NS {
@ -22,19 +23,19 @@ class Update : protected Pointers {
public:
double dt; // timestep
double etol,ftol; // minimizer tolerances on energy/force
int ntimestep; // current step (dynamics or min iterations)
bigint ntimestep; // current step (dynamics or min iterations)
int nsteps; // # of steps to run (dynamics or min iter)
int whichflag; // 0 for unset, 1 for dynamics, 2 for min
int firststep,laststep; // 1st & last step of this run
int beginstep,endstep; // 1st and last step of multiple runs
bigint firststep,laststep; // 1st & last step of this run
bigint beginstep,endstep; // 1st and last step of multiple runs
int first_update; // 0 before initial update, 1 after
int max_eval; // max force evaluations for minimizer
int restrict_output; // 1 if output should not write dump/restart
int setupflag; // set when setup() is computing forces
int multireplica; // 1 if min across replicas, else 0
int eflag_global,eflag_atom; // timestep global/peratom eng is tallied on
int vflag_global,vflag_atom; // ditto for virial
bigint eflag_global,eflag_atom; // timestep global/peratom eng is tallied on
bigint vflag_global,vflag_atom; // ditto for virial
char *unit_style;