[ase-users] NEB parallel with Abinit parallel

[Offermans Willem]

Dear Ask, Ivan, and ASE-users,

I’m not sure that I understand the response of Ask.

I like to run both NEB and ABINIT in parallel. So, for example, I would reserve 85 nodes and run 5 images on 13 nodes (= number of k-points) separately. ASE coordinates the NEB and optimisation of the NEB, ABINIT is the calculator and runs for several images. Each ABINIT calculation runs in parallel and is distributed over nodes by individual k-point. That is the basic idea.

If I understood correctly, this is not yet supported by ASE. However, Ask is willing to support us (me), if I take the initiative to develop this.

What do I need to do? And how can Ask support me?



Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 19 Nov 2018, at 16:39, Ask Hjorth Larsen via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> wrote:

Hi,

Am Mo., 19. Nov. 2018 um 14:51 Uhr schrieb Kondov, Ivan (SCC) via
ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>>:

Dear all,



I think that the ASE/NEB and the Calculator can run both in parallel only if the Calculator is GPAW. This is because the NEB and the process spawned by the Calculator have to share an MPI communicator (I am not sure about any existing tricks with application/machinefiles and mpirun options). Thus parallel NEB will work with VASP or Abinit in serial mode only. Also serial NEB will work with the parallel versions of VASP, Abinit etc.



In order to run a parallel NEB with parallel VASP, the NEB implementation in the VTST package can be used (http://theory.cm.utexas.edu/vasp/) and VASP has to be patched. For Abinit I do not know such a solution.



A generic solution with ASE could be to split the calculations of the images in each BFGS iteration into several jobs and distribute them on the cluster. After all jobs are ready then their outputs are collected and passed to BFGS and the next image geometries are computed, distributed and so on until BFGS converges. Unfortunately I do not have an implementation yet but I would prefer (and recommend) to use a workflow system such as FireWorks for this.

We can perhaps modify the new SocketIOCalculator to accept and control
multiple connections.  That would make it possible to launch a server
(on any computer) and then a job with, say, 10 nodes, and each node
connects to the server in order to receive positions and then
calculate forces.  I can help if any of you are willing to take the
initiative.

Best regards
Ask




Best regards,

Ivan




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