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changes to USER-MISC package

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This commit is contained in:
Plimpton
2021-01-21 15:37:18 -07:00
parent 4397706654
commit 54e3ee74a2
9 changed files with 74 additions and 74 deletions
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10
src/USER-MISC/fix_gle.cpp
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@ -30,7 +30,6 @@
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -186,6 +185,8 @@ void MatrixExp(int n, const double* M, double* EM, int j=8, int k=8)
}
}
/* ---------------------------------------------------------------------- */
FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
@ -193,6 +194,7 @@ FixGLE::FixGLE(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Illegal fix gle command. Expecting: fix <fix-ID>"
" <group-ID> gle <ns> <Tstart> <Tstop> <seed> <Amatrix>");
ecouple_flag = 1;
restart_peratom = 1;
time_integrate = 1;
@ -395,9 +397,6 @@ int FixGLE::setmask()
mask |= FINAL_INTEGRATE;
mask |= INITIAL_INTEGRATE_RESPA;
mask |= FINAL_INTEGRATE_RESPA;
mask |= THERMO_ENERGY;
return mask;
}
@ -499,7 +498,6 @@ void FixGLE::init_gles()
return;
}
/* ---------------------------------------------------------------------- */
void FixGLE::setup(int vflag)
@ -513,6 +511,8 @@ void FixGLE::setup(int vflag)
}
}
/* ---------------------------------------------------------------------- */
void FixGLE::gle_integrate()
{
double **v = atom->v;