Writing the charges and bond order

GULP
1

Hello,
I am trying to output the charge and bond order during molecular dynamics simulation using ReaxFF. The line in the input file related to this is:

output qbo append charge_BO

When I run GULP (6.3.2 latest version), it terminates with the following compiler error

At line 85 of file …/outqbo.F90 (unit = 24, file = ‘charge_BO.qbo’)
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE

I think I need to modify the source code somehow, but I could not pinpoint the needed modification. Any help is appreciated.

Thank you,
Mostafa

2

Hi Mostafa,
Sorry for the issue. I’ve amended the code for version 6.3 & 6.3.2 to avoid this, and so if you update your source it should be fixed I hope.
Regards,
Julian

3

Thank you so much, Julian! This very helpful.

One more question though, the writing frequency of these charges/BO is not consistent with the sample keyword. For example in my input file I have

sample 0.010 ps

But the writing of the charges seems to be at every time step. Is there a way to control this?

Best Regards,
Mostafa

4

Because the charge calculation isn’t strictly an MD property it’s not handled by the “sample” option & so the charges are output whenever they are recalculated. I’ll try to connect the option to sample during MD runs for the next release.
Regards,
Julian

5

Thank you so much, Julian.

Best Regards,
Mostafa