Search found 237 matches

by Mike Towler
Mon Nov 13, 2017 1:19 pm
Forum: The CASINO program
Topic: memory requirements in dmc
Replies: 7
Views: 18322

Re: memory requirements in dmc

Perfect poem, thank you. I shall print it out and stick it to the wall of the church in Vallico next to the song you composed when you were last here..! It seems that I am therefore now obliged to fix the T-move memory hogging for you - I should be able to have a look next week. For some reason or t...
by Mike Towler
Thu Nov 09, 2017 5:52 pm
Forum: The CASINO program
Topic: memory requirements in dmc
Replies: 7
Views: 18322

Re: memory requirements in dmc

Hi Katharina Sorry for the delay in responding - I've been moving house (again..). From my vague memory of looking at this years ago, I got to 128 Gb because there are 6 or 7 T-move arrays with dangerous scaling with system (e.g including netot * nitot * ...) not just 1 - and you can't put them into...
by Mike Towler
Thu Nov 02, 2017 3:56 pm
Forum: The CASINO program
Topic: memory requirements in dmc
Replies: 7
Views: 18322

Re: memory requirements in dmc

Hi Katharina

Read DIARY entry 2.13.281 (and weep)..

M.
by Mike Towler
Thu Jul 13, 2017 10:04 am
Forum: The CASINO program
Topic: Invalid shell type specified in basis
Replies: 4
Views: 14074

Re: Invalid shell type specified in basis

Yes go ahead and remove the error trap in your personal copy of CASINO if you're happy that f / g work.. (you can do this even in the obfuscated version of the source code by just searching the *.f90 files in the CASINO/src directory for a suitable substring from the error message). To make sure tha...
by Mike Towler
Mon Jul 10, 2017 9:19 pm
Forum: The CASINO program
Topic: Automation of DFT and QMC
Replies: 8
Views: 25336

Re: Automation of DFT and QMC

If only it were that simple..
by Mike Towler
Sun Jul 09, 2017 1:07 pm
Forum: The CASINO program
Topic: Automation of DFT and QMC
Replies: 8
Views: 25336

Re: Automation of DFT and QMC

Hi Vladimir Yes - I'm afraid the target_error stuff (or 95% of what I planned to implement) remains only in my private version.. The problem is that I lost my job just after implementing it and I've been able to do very little CASINO development work since then. You've probably noticed things have q...
by Mike Towler
Mon Nov 21, 2016 12:10 pm
Forum: The CASINO program
Topic: [Known Bug] Warning for numerical orbital users
Replies: 1
Views: 10791

Re: [Known Bug] Warning for numerical orbital users

Ryan has now modified the standard gfortran compiler flags in the current beta CASINO distribution so that the problem no longer occurs for that compiler. The problem lies in the -fno-protect-parens option which is implied by the -Ofast flag; this allows the compiler to disrespect mathematical paran...
by Mike Towler
Wed Oct 26, 2016 9:18 am
Forum: The CASINO program
Topic: Errors in Dos format
Replies: 1
Views: 6456

Re: Errors in Dos format

Hi Nguyen, This means (probably) that your file 'input' was created on a Windows machine and you're trying to use it on a Unix/Linux machine or a modern Mac. To quote the dos2unix man page: The Dos2unix package includes utilities "dos2unix" and "unix2dos" to convert plain text fi...
by Mike Towler
Wed Oct 26, 2016 9:07 am
Forum: The CASINO program
Topic: Calc. dying with memory issues after exec. of several blocks
Replies: 5
Views: 10032

Re: Calc. dying with memory issues after exec. of several bl

Well spotted! I've added Neil's fix to the main distribution available on the website.

M.
by Mike Towler
Mon Oct 24, 2016 7:05 am
Forum: The CASINO program
Topic: Problem with runqmc script
Replies: 2
Views: 7913

Re: Problem with runqmc script

Hi JS

You don't need to (and shouldn't) modify the runqmc script. All the machine-specific stuff goes in the architecture files in CASINO/arch/data. Read the manual chapter on installation and look at some examples for other clusters to see how to do that..

Cheers
Mike