ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2958 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2009-07-02 18:01:55 +00:00
parent cdd4c56296
commit 746690d402
22 changed files with 119 additions and 72 deletions
Download Patch File Download Diff File Expand all files Collapse all files

25
src/fix_box_relax.cpp
View File

@ -1,4 +1,4 @@
/* ----------------------------------------------------------------------
,/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
@ -117,18 +117,18 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
// error checks
if (press_couple == XY && (p_flag[0] == 0 || p_flag[1] == 0))
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == YZ && (p_flag[1] == 0 || p_flag[2] == 0))
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == XZ && (p_flag[0] == 0 || p_flag[2] == 0))
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == XY && p_target[0] != p_target[1])
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == YZ && p_target[1] != p_target[2])
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (press_couple == XZ && p_target[0] != p_target[2])
error->all("Invalid fix box/relax command");
error->all("Illegal fix box/relax command");
if (p_flag[0] && domain->xperiodic == 0)
error->all("Cannot use fix box/relax on a non-periodic dimension");
@ -211,11 +211,12 @@ void FixBoxRelax::init()
// set temperature and pressure ptrs
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix box/relax does not exist");
if (icompute < 0)
error->all("Temperature ID for fix box/relax does not exist");
temperature = modify->compute[icompute];
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Press ID for fix box/relax does not exist");
if (icompute < 0) error->all("Pressure ID for fix box/relax does not exist");
pressure = modify->compute[icompute];
// initial box dimensions
@ -458,15 +459,15 @@ int FixBoxRelax::modify_param(int narg, char **arg)
strcpy(id_temp,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all("Could not find fix_modify temp ID");
if (icompute < 0) error->all("Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all("Fix_modify temp ID does not compute temperature");
error->all("Fix_modify temperature ID does not compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for fix modify is not for group all");
// reset id_temp of pressure to new temp ID
// reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Pressure ID for fix modify does not exist");