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fix_nvt_sllod_intel.h
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Wed, Jun 5, 06:02

fix_nvt_sllod_intel.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
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
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(nvt/sllod/intel,FixNVTSllodIntel)
#else
#ifndef LMP_FIX_NVTSLLOD_INTEL_H
#define LMP_FIX_NVTSLLOD_INTEL_H
#include "fix_nh_intel.h"
namespace LAMMPS_NS {
class FixNVTSllodIntel : public FixNHIntel {
public:
FixNVTSllodIntel(class LAMMPS *, int, char **);
~FixNVTSllodIntel() {}
void init();
private:
int nondeformbias;
void nh_v_temp();
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Temperature control must be used with fix nvt/sllod
Self-explanatory.
E: Pressure control can not be used with fix nvt/sllod
Self-explanatory.
E: Temperature for fix nvt/sllod does not have a bias
The specified compute must compute temperature with a bias.
E: Using fix nvt/sllod with inconsistent fix deform remap option
Fix nvt/sllod requires that deforming atoms have a velocity profile
provided by "remap v" as a fix deform option.
E: Using fix nvt/sllod with no fix deform defined
Self-explanatory.
*/

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