document and print warning when energy is tallied with momentum removal
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@ -217,6 +217,10 @@ the particles. As described below, this energy can then be printed
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out or added to the potential energy of the system to monitor energy
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conservation.
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IMPORTANT NOTE: this accumulated energy does NOT include kinetic
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energy removed by the {zero} flag. LAMMPS will print a warning when
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both options are active.
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The keyword {zero} can be used to eliminate drift due to the
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thermostat. Because the random forces on different atoms are
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independent, they do not sum exactly to zero. As a result, this fix
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@ -174,6 +174,8 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
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}
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}
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if (tallyflag && zeroflag && comm->me == 0)
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error->warning(FLERR,"Energy tally does not account for 'zero yes'");
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}
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/* ---------------------------------------------------------------------- */
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@ -103,6 +103,12 @@ E: Fix langevin period must be > 0.0
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The time window for temperature relaxation must be > 0
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W: Energy tally does not account for 'zero yes'
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The energy removed by using the 'zero yes' flag is not accounted
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for in the energy tally and thus energy conservation cannot be
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monitored in this case.
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E: Fix langevin omega requires atom style sphere
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Self-explanatory.
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