Molcas Forum

HSF

Member

From: Berlin / Germany

Registered: 2019-06-05

Posts: 8

[SOLVED] Follow output file?

Dear Molcas community,

first of all, I am totally fascinated by all the options (open)molcas offers. Coming from molpro, I had problems with "intruder" orbitals in my active space which I managed to suppress using the supsym option.

Anyway, I managed to teach everything I needed myself, except one small detail which is bugging me a lot:

I am running the calculations using pymolcas inputfil -oe outputfile

Now, I would like to follow the output ('tail -f outputfile'), but the output file remains empty until the calculation is done. Is this normal?

Thank you so much and kind regards
HSF

Update: Now after 1 h I see some output in the outputfile. It know that our HPC handles writes 'chunk wise', with no other software I am running those chunks are 1 h big.

Last edited by HSF (2019-06-05 07:57:22)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: [SOLVED] Follow output file?

Try adding a "-b 1" option.

HSF

Member

From: Berlin / Germany

Registered: 2019-06-05

Posts: 8

Re: [SOLVED] Follow output file?

I'm dumb. I didn't check pymolcas --help. Thank you!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: [SOLVED] Follow output file?

Nor the Quick Start guide

HSF

Member

From: Berlin / Germany

Registered: 2019-06-05

Posts: 8

Re: [SOLVED] Follow output file?

I'm double dumb because I actually read it