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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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18
src/USER-MISC/fix_ttm_mod.cpp
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@ -18,10 +18,10 @@
------------------------------------------------------------------------- */
#include "lmptype.h"
#include "mpi.h"
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include <mpi.h>
#include <math.h>
#include <string.h>
#include <stdlib.h>
#include "fix_ttm_mod.h"
#include "atom.h"
#include "force.h"
@ -69,7 +69,7 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (lmp->citeme) lmp->citeme->add(cite_fix_ttm_mod);
if (narg < 9) error->all(FLERR,"Illegal fix ttm/mod command");
vector_flag = 1;
size_vector = 2;
@ -611,7 +611,7 @@ void FixTTMMod::end_of_step()
int num_inner_timesteps = 1;
double inner_dt = update->dt;
double stability_criterion = 0.0;
for (int ixnode = 0; ixnode < nxnodes; ixnode++)
for (int iynode = 0; iynode < nynodes; iynode++)
for (int iznode = 0; iznode < nznodes; iznode++)
@ -623,7 +623,7 @@ void FixTTMMod::end_of_step()
for (int iznode = 0; iznode < nznodes; iznode++)
T_electron[ixnode][iynode][iznode] =
T_electron_first[ixnode][iynode][iznode];
stability_criterion = 1.0 -
2.0*inner_dt/el_specific_heat *
(el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
@ -705,7 +705,7 @@ void FixTTMMod::end_of_step()
T_electron_old[ixnode][iynode][iznode];
if ((T_electron[ixnode][iynode][iznode] > 0.0) && (T_electron[ixnode][iynode][iznode] < electron_temperature_min))
T_electron[ixnode][iynode][iznode] = T_electron[ixnode][iynode][iznode] + 0.5*(electron_temperature_min - T_electron[ixnode][iynode][iznode]);
if (el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity > el_thermal_conductivity)
el_thermal_conductivity = el_properties(T_electron[ixnode][iynode][iznode]).el_thermal_conductivity;
if ((T_electron[ixnode][iynode][iznode] > 0.0) && (el_properties(T_electron[ixnode][iynode][iznode]).el_heat_capacity < el_specific_heat))
@ -715,7 +715,7 @@ void FixTTMMod::end_of_step()
stability_criterion = 1.0 -
2.0*inner_dt/el_specific_heat *
(el_thermal_conductivity*(1.0/dx/dx + 1.0/dy/dy + 1.0/dz/dz));
} while (stability_criterion < 0.0);
// output nodal temperatures for current timestep
if ((nfileevery) && !(update->ntimestep % nfileevery)) {