Molcas Forum

Nuha.i.bh

Member

Registered: 2020-02-07

Posts: 1

problems with writing to the disk in RASSI module

Dear all,

I'm running calculation using RASSI module and I get the error message:

--
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: AixWr                                                      ###
 ###    File: TDMFILE                                                        ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Premature abort while writing buffer to disk: Disk full?             ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  rassi at Thu Feb  6 13:31:58 2020 /rc= _IO_ERROR_WRITE_ ---
--- Module rassi spent 9 hours and 29 minutes

         Execution terminated due to problems with writting to the disk

    ...................................................................................................
    ....I don't really agree with you, Dave. My on-board memory store is more than capable of..........
    ....handling all the mission requirements..........................................................
    ...................................................................................................
Non-zero return code - check program input/output
--- Stop Module:  auto at Thu Feb  6 13:32:08 2020 /rc= _IO_ERROR_WRITE_ ---
--- Module auto spent 14 hours and 34 minutes

anyone has an idea about this error ?

thanks.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: problems with writing to the disk in RASSI module

As it says in the message, maybe the disk is full. For a calculation with many states and/or large basis sets, the temporary file to store transition density matrices (TDMFILE) can be huge and eat up all the disk space.

If you are using OpenMolcas older than November 2019, updating it should give you improved performance and disk usage for this kind of calculation. If you already have a recent version, maybe your only option is requesting/acquiring more disk space or reducing the size of your calculation. If you share the input we might be able to give further advice.