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 #ifdef INTEGRATE_CLASS 15 // clang-format off 16 IntegrateStyle(respa/omp,RespaOMP); 17 // clang-format on 18 #else 19 20 #ifndef LMP_RESPA_OMP_H 21 #define LMP_RESPA_OMP_H 22 23 #include "respa.h" 24 #include "thr_omp.h" 25 26 namespace LAMMPS_NS { 27 28 class RespaOMP : public Respa, public ThrOMP { 29 public: 30 RespaOMP(class LAMMPS *, int, char **); ~RespaOMP()31 virtual ~RespaOMP() {} 32 virtual void init(); 33 virtual void setup(int); 34 virtual void setup_minimal(int); 35 36 protected: 37 virtual void recurse(int); 38 }; 39 40 } // namespace LAMMPS_NS 41 42 #endif 43 #endif 44 45 /* ERROR/WARNING messages: 46 47 E: Illegal ... command 48 49 Self-explanatory. Check the input script syntax and compare to the 50 documentation for the command. You can use -echo screen as a 51 command-line option when running LAMMPS to see the offending line. 52 53 E: Respa levels must be >= 1 54 55 Self-explanatory. 56 57 E: Cannot set both respa pair and inner/middle/outer 58 59 In the rRESPA integrator, you must compute pairwise potentials either 60 all together (pair), or in pieces (inner/middle/outer). You can't do 61 both. 62 63 E: Must set both respa inner and outer 64 65 Cannot use just the inner or outer option with respa without using the 66 other. 67 68 E: Cannot set respa middle without inner/outer 69 70 In the rRESPA integrator, you must define both a inner and outer 71 setting in order to use a middle setting. 72 73 E: Invalid order of forces within respa levels 74 75 For respa, ordering of force computations within respa levels must 76 obey certain rules. E.g. bonds cannot be compute less frequently than 77 angles, pairwise forces cannot be computed less frequently than 78 kspace, etc. 79 80 W: One or more respa levels compute no forces 81 82 This is computationally inefficient. 83 84 E: Respa inner cutoffs are invalid 85 86 The first cutoff must be <= the second cutoff. 87 88 E: Respa middle cutoffs are invalid 89 90 The first cutoff must be <= the second cutoff. 91 92 W: No fixes defined, atoms won't move 93 94 If you are not using a fix like nve, nvt, npt then atom velocities and 95 coordinates will not be updated during timestepping. 96 97 W: Fix shake with rRESPA computes invalid pressures 98 99 This is a known bug in LAMMPS that has not yet been fixed. If you use 100 SHAKE with rRESPA and perform a constant volume simulation (e.g. using 101 fix npt) this only affects the output pressure, not the dynamics of 102 the simulation. If you use SHAKE with rRESPA and perform a constant 103 pressure simulation (e.g. using fix npt) then you will be 104 equilibrating to the wrong volume. 105 106 E: Pair style does not support rRESPA inner/middle/outer 107 108 You are attempting to use rRESPA options with a pair style that 109 does not support them. 110 111 */ 112