knowing which atoms trigger the "Non-numeric coordinates" issue

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1

Hi all,

Just a brief question on working with this issue. Is there a 'simple'
way to know which atom (i.e. its coordinates, ID etc) triggers the NaN
coordinates in the calculation? I have been able to make due with
dumping at every single time step and iterate through the output
one-by-one around the time of crash, which is notoriously inefficient
just from the sound of it. Is there a more convenient way to achieve
this?

Thanks,
QT

2

Hi all,

Just a brief question on working with this issue. Is there a 'simple'
way to know which atom (i.e. its coordinates, ID etc) triggers the NaN
coordinates in the calculation? I have been able to make due with
dumping at every single time step and iterate through the output
one-by-one around the time of crash, which is notoriously inefficient
just from the sound of it. Is there a more convenient way to achieve
this?

how about this?

<define a dump assuming the label is '1'>

variable fsum atom fx+fy+fz
dump_modify 1 thresh v_fsum > 1.0e100

the non-numeric number is larger than the largest numeric value, thus
the dump will *only* output atoms that have NaN as forces.

axel.