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Merge pull request #1335 from donatas-surblys/langevin-tally-zero

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correct fix langevin with tally yes zero yes
This commit is contained in:
Axel Kohlmeyer
2019-02-21 20:06:44 -05:00
committed by GitHub
parent 12bec9cbad d0ed6f2bf5
commit e6a7c8b03b
4 changed files with 5 additions and 18 deletions
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6
doc/src/Errors_warnings.txt
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@ -178,12 +178,6 @@ When using fixes like box/relax, the potential energy used by the minimizer
is augmented by an additional energy provided by the fix. Thus the printed
converged energy may be different from the total potential energy. :dd
{Energy tally does not account for 'zero yes'} :dt
The energy removed by using the 'zero yes' flag is not accounted
for in the energy tally and thus energy conservation cannot be
monitored in this case. :dd
{Estimated error in splitting of dispersion coeffs is %g} :dt
Error is greater than 0.0001 percent. :dd

4
doc/src/fix_langevin.txt
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@ -217,10 +217,6 @@ the particles. As described below, this energy can then be printed
out or added to the potential energy of the system to monitor energy
conservation.
NOTE: this accumulated energy does NOT include kinetic energy removed
by the {zero} flag. LAMMPS will print a warning when both options are
active.
The keyword {zero} can be used to eliminate drift due to the
thermostat. Because the random forces on different atoms are
independent, they do not sum exactly to zero. As a result, this fix

7
src/fix_langevin.cpp
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@ -177,8 +177,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
}
}
if (tallyflag && zeroflag && comm->me == 0)
error->warning(FLERR,"Energy tally does not account for 'zero yes'");
}
/* ---------------------------------------------------------------------- */
@ -605,6 +603,11 @@ void FixLangevin::post_force_untemplated
f[i][0] -= fsumall[0];
f[i][1] -= fsumall[1];
f[i][2] -= fsumall[2];
if (Tp_TALLY) {
flangevin[i][0] -= fsumall[0];
flangevin[i][1] -= fsumall[1];
flangevin[i][2] -= fsumall[2];
}
}
}
}

6
src/fix_langevin.h
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@ -104,12 +104,6 @@ E: Fix langevin period must be > 0.0
The time window for temperature relaxation must be > 0
W: Energy tally does not account for 'zero yes'
The energy removed by using the 'zero yes' flag is not accounted
for in the energy tally and thus energy conservation cannot be
monitored in this case.
E: Fix langevin omega requires atom style sphere
Self-explanatory.