AMBER Archive (2002)

Subject: RE: trajectory file limit???

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Thu Aug 15 2002 - 16:48:30 CDT

On 32 bit machines there is a limit of 2GB unless you compile amber
using 64 bit file offsets:-

In Linux with g77 you need to add (only works with 2.4.x and greater
kernels)

    -D_FILE_OFFSET_BITS=64 -D_LARGEFILE_SOURCE

to the machine file. If you are using other operating systems on 32 bit
machines then you'll need to check if large file libraries are
available. The Portland group provide large file support in their range
of fortran compilers.

Note, this will work for single processor jobs but if you intend to
compile it with MPI support then you will also need to recompile your
mpi for 64 bit file support.

On 64 bit machines the limit is 2^63 = probably much more than you have
disk space and so exceeding the variable range on these systems is
unlikely.

All the best
Ross

> -----Original Message-----
> From: Vlad Cojocaru [mailto:Vlad.Cojocaru_at_mpi-bpc.mpg.de]
> Sent: 15 August 2002 17:44
> To: amber list
> Subject: trajectory file limit???
>
>
> Is there a limit of the output trajectory file from an MD run using
> sander. I ran an MD and I got the error message that the program was
> terminated because the crd output file was too large?? If yes
> would you
> please tell me that threshold?
> Best regards,
> vlad
>
> --
> Vlad Cojocaru
> Max Planck Institut for Biophysical Chemistry
> Deparment: 060
> Am Fassberg 11, 37077 Goettingen, Germany
> tel: ++49-551-201.1389
> e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
>
>
>
>
>