[gmx-users] extend a simulation just with xtc file

Adriana Garro adrianagarrosl at gmail.com
Mon Aug 31 17:52:28 CEST 2015

Dear Gromacs users,

My 100 ns simulation finish but in a wrong way, I knew it when I tried to
use an analizing tool and the message was the next one

Fatal error:
Magic Number Error in XTC file (read 0, should be 1995)

It seems that this kind of error is  related to the network file system.
My first attempt was restart (I am using gromacs 4.5.5)
mdrun -s topol.tpr -cpi state.cpt
but of course it finished immediately then I realized that the number of
steps was reached.

I did a copy of the md.xtc file  while it was running in order to see how
things were going on, aproximately at 85 ns, so I would like to know if it
is possible to extend my simulation using this 85ns xtc file. (without
having cpt file)

Thanks in advance!


Dra. Adriana D. Garro
Química Medicinal
Facultad de Química, Bioquímica y Farmacia
Universidad Nacional de San Luis
San Luis, Argentina

Tel..............:+54 266 4424689  int 6153
e-mail...: adgarro at unsl.edu.ar
e-mail...:  adrianagarrosl at gmail.com


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