Molcas Forum

Sarah

Member

Registered: 2016-08-01

Posts: 40

[SOLVED] OpenMolcas/Scratch area

Dear all,

I am trying to run OpenMolcas on my workstation which has a small /tmp, therefore I need to change Scratch area from /tmp/ to PWD or $CurrDir. I have tried the following:

>> export MOLCAS_MEM = 10000
>> export MOLCAS_WORKDIR = $CurrDir

and also:

>> export MOLCAS_MEM = 10000
>> export MOLCAS_WORKDIR = PWD

also:

>> export MOLCAS_WORKDIR = ~/Desktop/Projects (my absolute path)

I have also created molcasrc with the following: MOLCAS_WORKDIR=~/Desktop/Projects

BUT in all cases I have the following output where the Scratch area remains /tmp/t:

   -----------------------------------------------------------------------------
  |
  |       Project: t
  |    Submitted from: ~/Desktop/Projects
  |      Scratch area: /tmp/t
  |   Save outputs to: ~/Desktop/Projects
  |            Molcas: /usr/local/OpenMolcas/build

  |    MOLCAS_DRIVER = /home/user/anaconda3/bin/pymolcas
  |    MOLCAS_NPROCS = 1
  |    MOLCAS_SOURCE = /usr/local/OpenMolcas
  | MOLCAS_STRUCTURE = 0
  |
   -----------------------------------------------------------------------------

Best regards,
Sarah

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,203

Re: [SOLVED] OpenMolcas/Scratch area

Some environment variables must be changed outside the input file, before running pymolcas, and MOLCAS_WORKDIR is one of them, you can run:

MOLCAS_WORKDIR=PWD pymolcas ...

or, if you use a launcher script:

export MOLCAS_WORKDIR=PWD
...
pymolcas ...
...

That said, writing it in molcasrc should work, provided it is located in ~/.Molcas. It could be that it doesn't like the "~" part, try with PWD or with the absolute path.

Sarah

Member

Registered: 2016-08-01

Posts: 40

Re: [SOLVED] OpenMolcas/Scratch area

Dear Ignacio,

Thanks a lot! It worked with export MOLCAS_WORKDIR=An absolute path pymolcas inputname.inp > outputname.log &

Also about molcasrc: I previously placed molcasrc in my working directory that is why it didn't work. Now I put molcasrc in the right place (~/.Molcas) AND also replaced "~/" with "/home/" (because it really didn't like ~) and it worked as well.

All the best,
Sarah