#lammps — Public Fediverse posts

Sometimes I imagine an LLM model trained on the #LAMMPS forum and mailing-list basically answering most #moleculardynamics related questions with:

* You should (re)read the manual.
* There are not enough information to conclude about your results.
* What do you expect in the first place?
* Garbage in, garbage out.
* As Axel Kohlmeyer said here...
* Talk to your advisor.
* This is expected and documented behavior.

In think that in this case it would actually be helpful.

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

Je remet ici l'information:
L'équipe PM2E d'Alençon est à la recherche d'un #stagiaire en #physique #numerique ou #chimie théorique pour travailler sur la simulation de la stabilité de défauts dans des #semi_conducteurs . L’objectif est de reproduire des simulations avec un modèle à 2 températures dans #lammps et de les compléter avec des simulations quantiques (avec Quantum Espresso).

https://cimap.ensicaen.fr/wp-content/uploads/2024/12/Sujets-de-stage-M2-VH.pdf

Le sujet pourrait déboucher sur une proposition de #thèse (financement quasiment sûr).

Je remet ici l'information:
L'équipe PM2E d'Alençon est à la recherche d'un #stagiaire en #physique #numerique ou #chimie théorique pour travailler sur la simulation de la stabilité de défauts dans des #semi_conducteurs . L’objectif est de reproduire des simulations avec un modèle à 2 températures dans #lammps et de les compléter avec des simulations quantiques (avec Quantum Espresso).

https://cimap.ensicaen.fr/wp-content/uploads/2024/12/Sujets-de-stage-M2-VH.pdf

Le sujet pourrait déboucher sur une proposition de #thèse (financement quasiment sûr).

Je remet ici l'information:
L'équipe PM2E d'Alençon est à la recherche d'un #stagiaire en #physique #numerique ou #chimie théorique pour travailler sur la simulation de la stabilité de défauts dans des #semi_conducteurs . L’objectif est de reproduire des simulations avec un modèle à 2 températures dans #lammps et de les compléter avec des simulations quantiques (avec Quantum Espresso).

https://cimap.ensicaen.fr/wp-content/uploads/2024/12/Sujets-de-stage-M2-VH.pdf

Le sujet pourrait déboucher sur une proposition de #thèse (financement quasiment sûr).

Je remet ici l'information:
L'équipe PM2E d'Alençon est à la recherche d'un #stagiaire en #physique #numerique ou #chimie théorique pour travailler sur la simulation de la stabilité de défauts dans des #semi_conducteurs . L’objectif est de reproduire des simulations avec un modèle à 2 températures dans #lammps et de les compléter avec des simulations quantiques (avec Quantum Espresso).

https://cimap.ensicaen.fr/wp-content/uploads/2024/12/Sujets-de-stage-M2-VH.pdf

Le sujet pourrait déboucher sur une proposition de #thèse (financement quasiment sûr).

Does anyone know how to run LAMMPS? I'm trying to do a simulation of sodium chloride saline diffusion, and i can't figure out the parameters for a 2D simulation.

I keep losing water molecules!
#LAMMPS

J'ai fait une petite simulations rigolote pour vérifier numériquement un vieux truc que j'ai trouvé dans un article de Boltzmann. Si on met une particule dans un plan avec deux ressorts qui ont des constantes de forces k1 et k2, la trajectoire est périodique si k1/k2 est un nombre rationnel: https://youtu.be/keGGbb2uiB8

Évidemment si c'est pas un nombre rationnel (genre pi), c'est pas périodique: https://youtu.be/Tty0jFWKkv8

Voilà, c'est tout pour moi.

#Physics #Boltzmann #lammps #MolecularDynamics

Molecular dynamics and multiscale modelling for sustainability

DAIMON Team - CNR-ISMN

Full time researcher in #moleculardynamics and #multiscalemodelling for sustainable materials @CNR-ISMN Bologna, Italy #Gromacs #LAMMPS

See the full job description on jobRxiv: https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-su...
https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-sustainability/?feed_id=69895

Molecular dynamics and multiscale modelling for sustainability

DAIMON Team - CNR-ISMN

Full time researcher in #moleculardynamics and #multiscalemodelling for sustainable materials @CNR-ISMN Bologna, Italy #Gromacs #LAMMPS

See the full job description on jobRxiv: https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-su...
https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-sustainability/?feed_id=69895

Molecular dynamics and multiscale modelling for sustainability

DAIMON Team - CNR-ISMN

Full time researcher in #moleculardynamics and #multiscalemodelling for sustainable materials @CNR-ISMN Bologna, Italy #Gromacs #LAMMPS

See the full job description on jobRxiv: https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-su...
https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-sustainability/?feed_id=69895

Molecular dynamics and multiscale modelling for sustainability

DAIMON Team - CNR-ISMN

Full time researcher in #moleculardynamics and #multiscalemodelling for sustainable materials @CNR-ISMN Bologna, Italy #Gromacs #LAMMPS

See the full job description on jobRxiv: https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-su...
https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-sustainability/?feed_id=69895

Molecular dynamics and multiscale modelling for sustainability

DAIMON Team - CNR-ISMN

Full time researcher in #moleculardynamics and #multiscalemodelling for sustainable materials @CNR-ISMN Bologna, Italy #Gromacs #LAMMPS

See the full job description on jobRxiv: https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-su...
https://jobrxiv.org/job/daimon-team-cnr-ismn-27778-molecular-dynamics-and-multiscale-modelling-for-sustainability/?feed_id=69895

Happy to see another command I worked on merged in the LAMMPS code.

Langevin barostat is now available to use, thanks to the dev team which is of very wise help.

Waiting for users feedback, if any. 😊

#science #lammps #MolecularSimulation #MolecularDynamics

Happy to see another command I worked on merged in the LAMMPS code.

Langevin barostat is now available to use, thanks to the dev team which is of very wise help.

Waiting for users feedback, if any. 😊

#science #lammps #MolecularSimulation #MolecularDynamics

Happy to see another command I worked on merged in the LAMMPS code.

Langevin barostat is now available to use, thanks to the dev team which is of very wise help.

Waiting for users feedback, if any. 😊

#science #lammps #MolecularSimulation #MolecularDynamics

Cross posted from Twitter!

Hey #HPC community! I'm doing some fun work to containerize and test traditional workloads with some cool #FluxFramework
orchestration - I've already done #amg #lammps and #qmcpack dummy examples and #Snakemake 🐍 is up next! Can you point me to others you like? Thank you! 🙏

#LAMMPS really is just playing games with us sometimes