AMBER Archive (2005)

Subject: AMBER: Unformatted restart file cannot be read by sander when PME in use (AMBER8)

From: John D. Chodera (jchodera_at_gmail.com)
Date: Sun Sep 25 2005 - 20:08:37 CDT

The subroutine peek_ewald_inpcrd in ew_setup.f appears to assume that
restart files are always formatted, and hence gives the following
error when one tries to start a simulation from an unformatted
restart file (using ntx=2 or 6):

Input/Output Error 148: Invalid character

    In Procedure: peek_ewald_inpcrd
         At Line: 2617

       Statement: Formatted READ
            Unit: Internal File
   Record Number: 1

Current I/O Buffer:

<binary gibberish follows>

The subroutine seems to be nearly identical in AMBER7, so I presume
that version also suffers from the same problem. Had someone
intended to extend peek_ewald_inpcrd to handle unformatted restart
files as well?

Cheers,

- John 

-- 
John Chodera <jchodera_at_ugcs.caltech.edu>  | Mobile    : 415 867-7384
Graduate Group in Biophysics, Dill lab    | Lab phone : 415 514-4290
University of California, San Francisco   | Lab fax   : 415 502-4222

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