| 3:17:31 PM PDT - Wed, Jul 18th 2012 |
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(sorry if this does not maintain the thread)
Hi Bert-
Thanks very much for checking this out. I wonder, since the displacements for all the active atoms have finished (all the active atoms are together in the beginning of the geometry) could I kill the job and then read in the hessian by hand? I ask because I am pretty sure you can restart from an aborted numerical hessian and the code is smart enough to pick up where it left off, suggesting that at any given intermediate time the hessian file is in a self-contained, rereadable state.
I suppose the problem would be dealing with the symmetry...it might require some actual cleverness on my part to reconstruct a partial block hessian from the active atoms from the "post-mortem" hessian file.
Unless the whole 3N x 3N block is filled in... in other words, all the symmetry is already applied when the columns of the hessian are written? So I could just cut out the first 3N rows and 3N columns?
But I will try your suggestion in any case and let you know what happens.
Thanks,
Jim R.
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