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

From: John D. Chodera <>
Date: Sun, 25 Sep 2005 18:08:37 -0700

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?


- John

John Chodera <>  | 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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Received on Mon Sep 26 2005 - 02:53:00 PDT
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