[GPUGrid.net] PYSCFbeta: Quantum chemistry calculations on GPU

Hello GPUGRID! We are deploying a new app "PYSCFbeta: Quantum chemistry calculations on GPU". It is currently in testing/beta stage. It is only on Linux at the moment. The app performs quantum chemistry calculations. At the moment we are using it specifically for Density Functional Theory calculations: http://en.wikipedia.org/wiki/Density_functional_theory These types of calculations allow us to accurately compute specific properties of small molecules. The current test work units have a runtime of the order 1hr (very much dependent on the GPU speed and size of molecule). Each work unit currently contains 1 molecule with ~10 configurations. The app will not work on GPUs with compute capability less than 6.0. It should not be sending them to these cards but I think at the moment this functionality is not working properly. The work-units require a lot of GPU memory. It works best if the work-unit is the only thing running on the GPU. If other programs are using significant GPU memory the work-unit might fail. Looking forward to hearing feedback from you. Steve

View article · Fri, 12 Jan 2024 13:03:21 +0000

[DENIS@Home] Project status update // Actualización del estado del proyecto

Dear volunteers,
I am writing to update you on how the different experiments we had launched have been going and the next steps we will take.

On the one hand, we have finished (at least temporarily) the optimization of our model. As we had already told you, with the results that you have sent us, we managed to greatly improve how our model represented different physiological markers, but a problem that we thought we had solved had reappeared. We have tried different options but it reappeared in all of them. That forces us to stop and take steps back in the definition of the model, so, for the moment, we will not be launching new simulations in NHuVe.

On the other hand, as we had told you, we are trying to use our optimization algorithm in another existing model. The results seem to be very good, but we have to work in parallel on their validation.

In the coming weeks we will be working on requesting funding from the Government of Aragon for a new research project that will use DENIS as a computing platform, so you may have noticed that our activity has decreased a little. If this goes well (hopefully!) we will keep you informed, but keep in mind that these things are slow so the answer will take months to arrive.

Thank you all very much for staying there and for your support.

Sincerely,
Jesus.

==================================================================

Estimados voluntarios:
Os escribo para actualizar cómo han ido yendo los diferentes experimentos que teníamos lanzados y los próximos pasos que seguiremos.

Por un lado, hemos terminado (al menos temporalmente) la optimización de nuestro modelo. Como ya os habíamos comentado, con los resultados que nos habéis ido mandando conseguíamos mejorar mucho cómo nuestro modelo representaba diferentes marcadores fisiológicos pero había reaparecido un problema que creíamos haber solucionado. Hemos probado diversas opciones pero en todas ellas reaparecía. Eso nos obliga a parar y dar pasos atrás en la definición del modelo, por lo que, por el momento, no estaremos lanzando nuevas simulaciones en NHuVe.

Por otro lado, como os habíamos adelantado, estamos probando a utilizar nuestro algoritmo de optimización en otro modelo ya existente. Los resultados parecen ser muy buenos, pero tenemos que ir trabajando en paralelo en la validación de los mismos.

En las próximas semanas estaremos trabajando en pedir financiación al Gobierno de Aragón para un nuevo proyecto de investigación que utilizará DENIS como plataforma de cómputo por lo que habréis notado que ha bajado un poco nuestra actividad. Si esto saliera bien (¡ojalá!) os mantendremos informados, pero contad que estas cosas son lentas así que la respuesta tardará meses en llegar.

Muchas gracias a todos por seguir ahí y por vuestro apoyo.

Atentamente,
Jesús.

View article · Fri, 12 Jan 2024 10:00:08 +0000

[PrimeGrid] PPS Sieve ends Feb-7(ish); AP27 to continue

PPS Sieve will be suspended around February 7th. The exact date may vary a little. AP27, however, will be continuing. We've decided to continue searching for an AP28. More information can be found here.

View article · Wed, 10 Jan 2024 16:18:24 +0000

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BOINC-related paper published
A paper about public participation in science (including BOINC) was published in PLOS One.
22 Nov 2023, 21:47:24 UTC · Discuss

Einstein@home launches Zooniverse project
Einstein@home has launched a Zooniverse project called "Pulsar Seekers" to help classify radio pulsar candidates.
13 Nov 2023, 20:48:31 UTC · Discuss

BOINC client 7.24.2 released for Mac
This release fixes problems with the BOINC screensaver on MacOS 14.0 Sonoma. We recommend that you install it if you use that version of MacOS.
30 Oct 2023, 6:19:22 UTC · Discuss

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