Likewise, lets approve Peter's 200K request for glassforms, expecting that he will move to the HAswell nodes when they become available. Ray On 1/28/16, 9:39 AM, "Zapol, Peter" <[email protected]> wrote:
Ray,
Thank you for the information. Meanwhile, could we get some allocation increase for glassforms on blues/fusion since we have to run calculations for the project? If 200K is not available, could you allocate some smaller amount?
Thanks, Peter
-----Original Message----- From: Bair, Raymond A. Sent: Thursday, January 28, 2016 9:37 AM To: Zapol, Peter Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
Peter,
We hope to release the Haswell nodes to general use soon. We are working with Intel to sort out a message latency problem.
Ray
On 1/27/16, 5:50 PM, "Zapol, Peter" <[email protected]> wrote:
Ray,
Yes, it is mostly 32 core jobs, sometimes 64.
Thanks, Peter
-----Original Message----- From: Bair, Raymond A. Sent: Wednesday, January 27, 2016 3:14 PM To: Zapol, Peter Cc: LCRC Allocations Admins Subject: Re: [allocations-admins] [LCRC Accounts] Project Allocation Request
Peter,
On second thought, your 32-core jobs you describe in the project request may be ideal for the new 32-core Haswell nodes we have. Will 32-core jobs be a major fraction of the time you requested in that mode?
Ray
----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago
On 1/27/16, 2:48 PM, "Bair, Raymond A." <[email protected]> wrote:
Peter,
Blues is very full, especially with all the requests for more time coming in. Would you be able to run the glassforms computations on Fusion?
Ray
On 1/25/16, 4:47 PM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:
Hello,
A change in allocation has been requested:
Requester: zapol (Peter Zapol) Project: glassforms Title: First-principles Calculations of Mineral and Glass Dissolution Description: The first-principles calculations will be carried out using the electronic-structure code VASP. NEB calculations will be performed to calculate the reaction pathways for a variety of composing elements under acidic, neutral and basic conditions. A single optimization calculation takes 48 hours on 32 processors. Last year, we have performed calculations on glass with B, Si and Na. This year, we will add Al and K to these components. We are considering 60 supercell samplings of silicate glasses including multiple components (Si, Al, B, Na, K). The calculation for possible reactants, intermediates, products will take about 200,000 core hours. It takes about 50 hours on 160 processors (5 images) to calculate a reaction barrier along the reaction pathway. The total estimated computer time for barrier calculation is 640,000 core hours. kMC simulation will be performed to simulate the dissolution process of glass for 5 different temperatures and 4 different pH valu es for 72 hours (each simulation should run 50 times in order to get the statistical results). That requires 90,000 core hours. In sum, the total requested allocation for this project is 930,000 core hours. Current: undetermined amount Justification: This project will primarily use the density functional theory (DFT) implemented in electronic structure code VASP. The system sizes of our calculations ranges from 100 to 300 atoms. VASP has been tested to scale very well in parallel processing on Blues. The optimum number of processors used for these systems is 16-64 processors per calculation. The kMC simulation code is written in Fortran.
Requested: 250000
A specific reason has been given: We have received considerably smaller allocation than our request and as a result run out of resources. If possible, please consider granting us additional allocation.
This needs to be approved and the final allocation amount decided upon.
Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins