About the log output of NEB calculation.

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1

Hi, everyone,

I have a problem about the log output of NEB calculation.

The accuracy of the potential energy is not sufficient, for there is no decimal fraction.

How can I modify the code of lammps relevant to the neb command to obtain high-precision results (e.g. 2 or 3 decimal fraction)?

Could anyone help me?

Thank you.

H. Wei

NEB-Graph.jpg

2

Hi everyone,

I have solved the problem.

One should only replace the code in neb.cpp file

fprintf(universe->uscreen,"%g %g ",rdist[i],all[i][0])

with the following code

fprintf(universe->uscreen,"%f %f ",rdist[i],all[i][0]),

then six decimals can be obtained.

See the attachment.

2012/5/2 Haojie Wei <hnrywhj@…414…>

NEB-Graph2.jpg

3

Can you post an example of your lo-precision
output? We use %g everywhere in the code (not %f)
and typically have no problem with precision.

Steve

4

I changed the NEB output precision to %12.8g, the same
as it is in default thermo output for energy (and everything else).
It will be in the next patch.

Steve