Dear all,
I have a PCA analysis that crashed during the "runanalysis diagmatrix"
apparently with a memory issue (terminate called after throwing an
instance of 'std::bad_alloc' what(): std::bad_alloc).
The covariance matrix was apparently generated and I would like to test
if it can be used further (creating it was quite time-consuming due to
the large number of frames). However, when I tried to restart the
"runanalysis diagmatrix" unsing a file name for the matrix instead of a
matrix name, cpptraj complaints that the matrix does not exist although
the file is there and looks fine.
Is it possible to read in cpptraj from a file a previously created
matrix and use it further with diagmatrix ?
Thanks for any advice
Best wishes
Vlad
--
Dr. Vlad Cojocaru
Computational Structural Biology Laboratory
Department of Cell and Developmental Biology
Max Planck Institute for Molecular Biomedicine
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
http://www.mpi-muenster.mpg.de/43241/cojocaru
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Received on Tue Apr 05 2016 - 13:00:03 PDT
