1 /* -*- c++ -*- ---------------------------------------------------------- 2 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 3 https://www.lammps.org/, Sandia National Laboratories 4 Steve Plimpton, sjplimp@sandia.gov 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 #ifndef LMP_FIX_NH_OMP_H 15 #define LMP_FIX_NH_OMP_H 16 17 #include "fix_nh.h" 18 19 namespace LAMMPS_NS { 20 21 class FixNHOMP : public FixNH { 22 public: FixNHOMP(class LAMMPS * lmp,int narg,char ** args)23 FixNHOMP(class LAMMPS *lmp, int narg, char **args) : FixNH(lmp, narg, args){}; ~FixNHOMP()24 virtual ~FixNHOMP(){}; 25 26 protected: 27 virtual void remap(); 28 virtual void nh_v_press(); 29 virtual void nh_v_temp(); 30 virtual void nve_v(); 31 virtual void nve_x(); 32 }; 33 34 } // namespace LAMMPS_NS 35 36 #endif 37 38 /* ERROR/WARNING messages: 39 40 E: Illegal ... command 41 42 Self-explanatory. Check the input script syntax and compare to the 43 documentation for the command. You can use -echo screen as a 44 command-line option when running LAMMPS to see the offending line. 45 46 E: Target temperature for fix nvt/npt/nph cannot be 0.0 47 48 Self-explanatory. 49 50 E: Invalid fix nvt/npt/nph command for a 2d simulation 51 52 Cannot control z dimension in a 2d model. 53 54 E: Fix nvt/npt/nph dilate group ID does not exist 55 56 Self-explanatory. 57 58 E: Invalid fix nvt/npt/nph command pressure settings 59 60 If multiple dimensions are coupled, those dimensions must be 61 specified. 62 63 E: Cannot use fix nvt/npt/nph on a non-periodic dimension 64 65 When specifying a diagonal pressure component, the dimension must be 66 periodic. 67 68 E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension 69 70 When specifying an off-diagonal pressure component, the 2nd of the two 71 dimensions must be periodic. E.g. if the xy component is specified, 72 then the y dimension must be periodic. 73 74 E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension 75 76 The 2nd dimension in the barostatted tilt factor must be periodic. 77 78 E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension 79 80 The 2nd dimension in the barostatted tilt factor must be periodic. 81 82 E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension 83 84 The 2nd dimension in the barostatted tilt factor must be periodic. 85 86 E: Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling 87 88 Self-explanatory. 89 90 E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling 91 92 Self-explanatory. 93 94 E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling 95 96 Self-explanatory. 97 98 E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box 99 100 Only triclinic boxes can be used with off-diagonal pressure components. 101 See the region prism command for details. 102 103 E: Invalid fix nvt/npt/nph pressure settings 104 105 Settings for coupled dimensions must be the same. 106 107 E: Fix nvt/npt/nph damping parameters must be > 0.0 108 109 Self-explanatory. 110 111 E: Cannot use fix npt and fix deform on same component of stress tensor 112 113 This would be changing the same box dimension twice. 114 115 E: Temperature ID for fix nvt/nph/npt does not exist 116 117 Self-explanatory. 118 119 E: Pressure ID for fix npt/nph does not exist 120 121 Self-explanatory. 122 123 E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state 124 125 Self-explanatory. The change in the box tilt is too extreme 126 on a short timescale. 127 128 E: Could not find fix_modify temperature ID 129 130 The compute ID for computing temperature does not exist. 131 132 E: Fix_modify temperature ID does not compute temperature 133 134 The compute ID assigned to the fix must compute temperature. 135 136 W: Temperature for fix modify is not for group all 137 138 The temperature compute is being used with a pressure calculation 139 which does operate on group all, so this may be inconsistent. 140 141 E: Pressure ID for fix modify does not exist 142 143 Self-explanatory. 144 145 E: Could not find fix_modify pressure ID 146 147 The compute ID for computing pressure does not exist. 148 149 E: Fix_modify pressure ID does not compute pressure 150 151 The compute ID assigned to the fix must compute pressure. 152 153 */ 154