ERROR: Out of range atoms - cannot compute PPPM

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1

Hi all

When I add some salt molecules in my system I receive the following Error after minimization in the first steps of equilibration

ERROR: Out of range atoms - cannot compute PPPM

Would you please help me?

Thanks

Maria

2

Hi all

When I add some salt molecules in my system I receive the following Error
after minimization in the first steps of equilibration

ERROR: Out of range atoms - cannot compute PPPM

Would you please help me?

please check out the lammps documentation for
a list of common causes and solutions.

axel

3

Hi

I checked. there is not bad contact as I see visually. Also I used neigh_modify as said in manual to silve this error, but still I have the error.

Thanks

Maria

4

Hi

I checked. there is not bad contact as I see visually.

did you consider periodic boundaries as well?

but this is only one possible cause, there are many
others like inadequate force field parameters, wrong
time step, wrong units, wrong box dimensions.

Also I used
neigh_modify as said in manual to silve this error, but still I have the
error.

so there is still something wrong with your input.
there is no magic keyword in lammps that can
correct bad inputs. MD is always strictly "garbage in,
garbage out".

axel