1 /* -*- c++ -*- ---------------------------------------------------------- 2 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 3 www.cs.sandia.gov/~sjplimp/lammps.html 4 Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories 5 6 Copyright (2003) Sandia Corporation. Under the terms of Contract 7 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 8 certain rights in this software. This software is distributed under 9 the GNU General Public License. 10 11 See the README file in the top-level LAMMPS directory. 12 ------------------------------------------------------------------------- */ 13 14 #ifdef FIX_CLASS 15 // clang-format off 16 FixStyle(nvt/sllod,FixNVTSllod); 17 // clang-format on 18 #else 19 20 #ifndef LMP_FIX_NVT_SLLOD_H 21 #define LMP_FIX_NVT_SLLOD_H 22 23 #include "fix_nh.h" 24 25 namespace LAMMPS_NS { 26 27 class FixNVTSllod : public FixNH { 28 public: 29 FixNVTSllod(class LAMMPS *, int, char **); ~FixNVTSllod()30 ~FixNVTSllod() {} 31 void init(); 32 33 private: 34 int nondeformbias; 35 36 void nh_v_temp(); 37 }; 38 39 } // namespace LAMMPS_NS 40 41 #endif 42 #endif 43 44 /* ERROR/WARNING messages: 45 46 E: Temperature control must be used with fix nvt/sllod 47 48 Self-explanatory. 49 50 E: Pressure control can not be used with fix nvt/sllod 51 52 Self-explanatory. 53 54 E: Temperature for fix nvt/sllod does not have a bias 55 56 The specified compute must compute temperature with a bias. 57 58 E: Using fix nvt/sllod with inconsistent fix deform remap option 59 60 Fix nvt/sllod requires that deforming atoms have a velocity profile 61 provided by "remap v" as a fix deform option. 62 63 E: Using fix nvt/sllod with no fix deform defined 64 65 Self-explanatory. 66 67 */ 68