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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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34
src/update.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -116,7 +116,7 @@ void Update::set_units(const char *style)
// physical constants from:
// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
// using thermochemical calorie = 4.184 J
if (strcmp(style,"lj") == 0) {
force->boltz = 1.0;
force->hplanck = 0.18292026; // using LJ parameters for argon
@ -137,7 +137,7 @@ void Update::set_units(const char *style)
dt = 0.005;
neighbor->skin = 0.3;
} else if (strcmp(style,"real") == 0) {
force->boltz = 0.0019872067;
force->hplanck = 95.306976368;
@ -146,7 +146,7 @@ void Update::set_units(const char *style)
force->mv2d = 1.0 / 0.602214179;
force->nktv2p = 68568.415;
force->qqr2e = 332.06371;
force->qe2f = 23.060549;
force->qe2f = 23.060549;
force->vxmu2f = 1.4393264316e4;
force->xxt2kmu = 0.1;
force->e_mass = 1.0/1836.1527556560675;
@ -223,15 +223,15 @@ void Update::set_units(const char *style)
neighbor->skin = 0.1;
} else if (strcmp(style,"electron") == 0) {
force->boltz = 3.16681534e-6;
force->boltz = 3.16681534e-6;
force->hplanck = 0.1519829846;
force->mvv2e = 1.06657236;
force->ftm2v = 0.937582899;
force->mv2d = 1.0;
force->nktv2p = 2.94210108e13;
force->qqr2e = 1.0;
force->qe2f = 1.94469051e-10;
force->vxmu2f = 3.39893149e1;
force->mvv2e = 1.06657236;
force->ftm2v = 0.937582899;
force->mv2d = 1.0;
force->nktv2p = 2.94210108e13;
force->qqr2e = 1.0;
force->qe2f = 1.94469051e-10;
force->vxmu2f = 3.39893149e1;
force->xxt2kmu = 3.13796367e-2;
force->e_mass = 0.0; // not yet set
force->hhmrr2e = 0.0;
@ -242,7 +242,7 @@ void Update::set_units(const char *style)
dt = 0.001;
neighbor->skin = 2.0;
} else error->all(FLERR,"Illegal units command");
delete [] unit_style;
@ -281,7 +281,7 @@ void Update::create_integrate(int narg, char **arg, char *suffix)
------------------------------------------------------------------------- */
void Update::new_integrate(char *style, int narg, char **arg,
char *suffix, int &sflag)
char *suffix, int &sflag)
{
int success = 0;
@ -370,16 +370,16 @@ void Update::reset_timestep(bigint newstep)
for (int i = 0; i < output->ndump; i++)
if (output->last_dump[i] >= 0)
error->all(FLERR,
"Cannot reset timestep with dump file already written to");
"Cannot reset timestep with dump file already written to");
if (output->restart && output->last_restart >= 0)
error->all(FLERR,
"Cannot reset timestep with restart file already written");
"Cannot reset timestep with restart file already written");
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->time_depend)
error->all(FLERR,
"Cannot reset timestep with a time-dependent fix defined");
"Cannot reset timestep with a time-dependent fix defined");
for (int i = 0; i < domain->nregion; i++)
if (domain->regions[i]->dynamic_check())