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#1 2017-10-17 14:27:17

fgendron
Member
Registered: 2017-10-17
Posts: 1

Generate Grid file with Molcas 8.2

Dear all,
I am trying to generate a simple grid file containing orbitals with the Molcas version 8.2
I don't want to generate the lus file but the grid file.

I used the following input as suggested in the manual:

 &GRID_IT &END  
   TOTAL
   NOLUSCUS
   SELECT         
     1:54-57       
   NPOINTS        
    100 100 100

It run properly but didn't create a grid file.
I have tried few different combinations with the ASCII tag but I've never got a grid file.

It used to work properly with the previous versions of the code.
I am wondering if anyone could suggest me something ?
Fred

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#2 2018-02-06 11:33:11

akovacs
Member
Registered: 2016-03-03
Posts: 4

Re: Generate Grid file with Molcas 8.2

Hi,

The grid file seems to be written in the scratch directory, which (on our cluster) is emptied right at the termination of the job.

A

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#3 2018-02-06 12:17:40

nikolay
Member
From: Stuttgart
Registered: 2016-03-21
Posts: 10

Re: Generate Grid file with Molcas 8.2

Try to add the

ASCII

flag.
It should work then.

Last edited by nikolay (2018-02-06 17:18:58)

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#4 2018-02-06 16:16:51

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 304

Re: Generate Grid file with Molcas 8.2

Make it ASCII.

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