Unverified Commit ef4e061c authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

merge contents of fix_npt_cauchy files into fix_cauchy

parent 755620ac
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+163 −121

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+30 −24
Original line number Diff line number Diff line
@@ -11,18 +11,24 @@
   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#ifndef LMP_FIX_CAUCHY_H
#define LMP_FIX_CAUCHY_H
#ifdef FIX_CLASS

FixStyle(npt/cauchy,FixNPTCauchy)

#else

#ifndef LMP_FIX_NPT_CAUCHY_H
#define LMP_FIX_NPT_CAUCHY_H

#include "fix.h"

namespace LAMMPS_NS {

class FixCauchy : public Fix {
class FixNPTCauchy : public Fix {
 public:
  FixCauchy(class LAMMPS *, int, char **);
  FixNPTCauchy(class LAMMPS *, int, char **);
  virtual void post_constructor();
  virtual ~FixCauchy();
  virtual ~FixNPTCauchy();
  int setmask();
  virtual void init();
  virtual void setup(int);
@@ -183,64 +189,64 @@ Self-explanatory. Check the input script syntax and compare to the
documentation for the command.  You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.

E: Target temperature for fix nvt/npt/nph cannot be 0.0
E: Target temperature for fix npt/cauchy cannot be 0.0

Self-explanatory.

E: Invalid fix nvt/npt/nph command for a 2d simulation
E: Invalid fix npt/cauchy command for a 2d simulation

Cannot control z dimension in a 2d model.

E: Fix nvt/npt/nph dilate group ID does not exist
E: Fix npt/cauchy dilate group ID does not exist

Self-explanatory.

E: Invalid fix nvt/npt/nph command pressure settings
E: Invalid fix npt/cauchy command pressure settings

If multiple dimensions are coupled, those dimensions must be
specified.

E: Cannot use fix nvt/npt/nph on a non-periodic dimension
E: Cannot use fix npt/cauchy on a non-periodic dimension

When specifying a diagonal pressure component, the dimension must be
periodic.

E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension
E: Cannot use fix npt/cauchy on a 2nd non-periodic dimension

When specifying an off-diagonal pressure component, the 2nd of the two
dimensions must be periodic.  E.g. if the xy component is specified,
then the y dimension must be periodic.

E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension
E: Cannot use fix npt/cauchy with yz scaling when z is non-periodic dimension

The 2nd dimension in the barostatted tilt factor must be periodic.

E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension
E: Cannot use fix npt/cauchy with xz scaling when z is non-periodic dimension

The 2nd dimension in the barostatted tilt factor must be periodic.

E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension
E: Cannot use fix npt/cauchy with xy scaling when y is non-periodic dimension

The 2nd dimension in the barostatted tilt factor must be periodic.

E: Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling
E: Cannot use fix npt/cauchy with both yz dynamics and yz scaling

Self-explanatory.

E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling
E: Cannot use fix npt/cauchy with both xz dynamics and xz scaling

Self-explanatory.

E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling
E: Cannot use fix npt/cauchy with both xy dynamics and xy scaling

Self-explanatory.

E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box
E: Can not specify Pxy/Pxz/Pyz in fix npt/cauchy with non-triclinic box

Only triclinic boxes can be used with off-diagonal pressure components.
See the region prism command for details.

E: Invalid fix nvt/npt/nph pressure settings
E: Invalid fix npt/cauchy pressure settings

Settings for coupled dimensions must be the same.

@@ -252,19 +258,19 @@ E: Using update dipole flag requires atom attribute mu

Self-explanatory.

E: Fix nvt/npt/nph damping parameters must be > 0.0
E: Fix npt/cauchy damping parameters must be > 0.0

Self-explanatory.

E: Cannot use fix npt and fix deform on same component of stress tensor
E: Cannot use fix npt/cauchy and fix deform on same component of stress tensor

This would be changing the same box dimension twice.

E: Temperature ID for fix nvt/npt does not exist
E: Temperature ID for fix npt/cauchy does not exist

Self-explanatory.

E: Pressure ID for fix npt/nph does not exist
E: Pressure ID for fix npt/cauchy does not exist

Self-explanatory.

@@ -272,7 +278,7 @@ E: Non-numeric pressure - simulation unstable

UNDOCUMENTED

E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state
E: Fix npt/cauchy has tilted box too far in one step - periodic cell is too far from equilibrium state

Self-explanatory.  The change in the box tilt is too extreme
on a short timescale.