CHARMM Development Project
Posted By: Dani obtain the component frames from a trajectory - 09/01/21 09:45 PM
I am trying to obtain the component frames from a dcd production trajectory in charmm_45_lite, a task that
that I have performed successfuly with previous charmm versions.
In this case I obtain an error message (illegal seek in some fortran routine). I have attached a screen snapshot
of the error (see file error1), the input file (dcd2crd1.inp) and the output file (slurm_6492870.out) in a zipped directory.
Thanks in advance for your help,
Daniel Sussman Villaverde
USC, Spain

Attached File
charmm.zip  (173 downloads)
Check the trajectory file sizes; that error can indicate an incomplete trajectory file. You may also need to review the simulation output log that produced that file.
You HAVE to run charmm using the explicit specification of the input file (ie, do not use stdin redirection "<") since most MPI implementations cannot handle a file rewind. The CHARMM GOTO command results in a rewind operation.

Try this:

charmm_45_lite -i dcd2crd.inp
It works, thank you very much lennart
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