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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-21 18:29:37 +00:00
parent ddfb996d8e
commit 9a878cdd67
53 changed files with 289 additions and 181 deletions
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8
src/USER-MISC/fix_ttm_mod.cpp
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@ -225,6 +225,10 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
t_surface_l = surface_l;
mult_factor = intensity;
duration = 0.0;
v_0_sq = v_0*v_0;
// error checks
if (nxnodes <= 0 || nynodes <= 0 || nznodes <= 0)
error->all(FLERR,"Fix ttm number of nodes must be > 0");
surface_double = double(t_surface_l)*(domain->xprd/nxnodes);
if ((C_limit+esheat_0) < 0.0)
error->all(FLERR,"Fix ttm electronic_specific_heat must be >= 0.0");
@ -234,10 +238,6 @@ FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
if (gamma_s < 0.0) error->all(FLERR,"Fix ttm gamma_s must be >= 0.0");
if (v_0 < 0.0) error->all(FLERR,"Fix ttm v_0 must be >= 0.0");
if (ionic_density <= 0.0) error->all(FLERR,"Fix ttm ionic_density must be > 0.0");
v_0_sq = v_0*v_0;
// error check
if (nxnodes <= 0 || nynodes <= 0 || nznodes <= 0)
error->all(FLERR,"Fix ttm number of nodes must be > 0");
if (seed <= 0) error->all(FLERR,"Invalid random number seed in fix ttm command");
if (surface_l < 0) error->all(FLERR,"Surface coordinates must be >= 0");
if (surface_l >= surface_r) error->all(FLERR, "Left surface coordinate must be less than right surface coordinate");