Search found 237 matches

by Mike Towler
Tue Apr 12, 2016 8:42 am
Forum: The CASINO program
Topic: Tmoves in large systems
Replies: 7
Views: 7966

Re: Tmoves in large systems

Hi Katharina, Short answers: Does anybody have experience in whether I would run into memory issues for such a system? Depends on the the number of nuclei not just the number of electrons. The main memory-hogging vectors are dimensioned as ( number of points in non-local grid x number of electrons x...
by Mike Towler
Fri Apr 08, 2016 11:11 am
Forum: The CASINO program
Topic: vmc memory usage
Replies: 6
Views: 8584

Re: vmc memory usage

Just in case anyone was following this thread, I'm updating it with the final solution that was found. Katherina's memory problem on Cartesius turned out to be an issue with the SLURM job scheduler - see below. Essentially it looked at how much shared memory was required, then multiplied that by the...
by Mike Towler
Fri Mar 04, 2016 2:27 pm
Forum: The CASINO program
Topic: vmc memory usage
Replies: 6
Views: 8584

Re: vmc memory usage

OK - I ran your calc with 24 processes in Shm mode using the current 2.13.561 version of CASINO on my personal machine (which has 12 physical cores and 24Gb memory i.e. much less memory than yours). The job ran normally: total energy = -1864.8(2). So there are a number of possibilities for the issue...
by Mike Towler
Thu Mar 03, 2016 2:16 pm
Forum: The CASINO program
Topic: vmc memory usage
Replies: 6
Views: 8584

Re: vmc memory usage

Hi Katharina,

OK - I'm going to need to run it myself. Can you mail me all the input files I need to do the calculation (no need to send the large bwfn.data file - I'll recreate it myself from your PWSCF input).

Best,
Mike
by Mike Towler
Wed Mar 02, 2016 4:01 pm
Forum: The CASINO program
Topic: vmc memory usage
Replies: 6
Views: 8584

Re: vmc memory usage

Hi Katharina, Can you describe exactly how you are running the calculation (i.e. the exact runqmc command, or whatever..). Can you also post your out file (you'll need to gzip it to attach it to a post..). Best, Mike PS: haven't forgotten the other stuff you asked me privately. Hoping to get round t...
by Mike Towler
Sun Jan 31, 2016 9:43 am
Forum: General announcements
Topic: Summer 2016 QMC summer school
Replies: 0
Views: 19000

Summer 2016 QMC summer school

Dear all, Even though the builders are still here, the Apuan Alps Centre for Physics in Vallico Sotto is now officially reopening for business after its 18-month refurbishment, and I'm now advertising the tenth Quantum Monte Carlo and the CASINO program summer school which will take place in the las...
by Mike Towler
Sat Jan 30, 2016 4:36 pm
Forum: The CASINO program
Topic: Something about ewald fortran code
Replies: 4
Views: 5310

Re: Something about ewald fortran code

Hi Yecheng,

I remembered that Steve Lionel - otherwise known as Doctor Fortran - had a nice article on this sort of thing which has some further details:

https://software.intel.com/en-us/blogs/ ... n-argument

Cheers,
Mike
by Mike Towler
Tue Jan 12, 2016 10:04 am
Forum: The CASINO program
Topic: QMC on large systems
Replies: 8
Views: 8169

Re: QMC on large systems

Hi Shiv,

Actually here's a link to the DMC-MD discussion document:

http://www.tcm.phy.cam.ac.uk/~mdt26/gm_towler.pdf

I thought it would be a bit too undiplomatic to publish but I guess it's OK.

Cheers
Mike
by Mike Towler
Tue Jan 12, 2016 9:51 am
Forum: The CASINO program
Topic: QMC on large systems
Replies: 8
Views: 8169

Re: QMC on large systems

Hi Shiv, Thanks for this - interesting question. I'm happy to incorporate your modified graphdmc and python alternative in the CASINO distribution if you want. Let me know. I echo Neil's comments on your proposed workflow; I'll add only one annoying comment, which is that the target_error/small_erro...
by Mike Towler
Mon Sep 21, 2015 7:42 am
Forum: The CASINO program
Topic: generic Jastrow
Replies: 9
Views: 8113

Re: generic Jastrow

I've now added Pablo's bugfix for the above problem into the current beta version - available from the main CASINO website.

Cheers,
Mike