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Welcome to the ipi-users forum. This is the place for questions about i-PI, a universal force engine that can be used to perform advanced atomistic simulations using an external code to compute the interatomic potential. Please check if your question has already been answered before posting, and use tags to specify the scope of your request.

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Taylor Baird, … Michele Ceriotti17

2/18/21

Possibility of forcing assignment of a particular replica to a matching client

Yeah, for sure - will do!

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Possibility of forcing assignment of a particular replica to a matching client

Yeah, for sure - will do!

2/18/21

Martín Taccone, Michele Ceriotti2

5/6/20

REMD with CP2K - scf cycle not converging

I can't tell for sure, as you do not provide input.xyz, but my guess is that you provide input.

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REMD with CP2K - scf cycle not converging

I can't tell for sure, as you do not provide input.xyz, but my guess is that you provide input.

5/6/20

Arpan Kundu, Michele Ceriotti6

10/1/19

Sending extras to i-PI / String encoding

Thanks, I will report this on github. Yes I will try to hack it with driver.f90 as it is mostly

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Sending extras to i-PI / String encoding

Thanks, I will report this on github. Yes I will try to hack it with driver.f90 as it is mostly

10/1/19

Arpan Kundu, Michele Ceriotti6

9/2/19

Should i-PI expect upper triangular stress tensor elements from driver?

Thank you very much!

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Should i-PI expect upper triangular stress tensor elements from driver?

Thank you very much!

9/2/19

Marc Riera, Michele Ceriotti2

8/28/19

Running i-pi with in multiple nodes at a supercomputer

Hi, this is discussed quite in detail in the manual. Submitting calculations on HPC is a bit of a

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Running i-pi with in multiple nodes at a supercomputer

Hi, this is discussed quite in detail in the manual. Submitting calculations on HPC is a bit of a

8/28/19

Arpan Kundu, … Michele Ceriotti3

7/30/19

i-PI 2.0 is not always working as expected with Quantum Espresso 6.1 or 6.2.1

Running on HPC systems can be a pain, but the fact you *can* get it to work with the intelmpi

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i-PI 2.0 is not always working as expected with Quantum Espresso 6.1 or 6.2.1

Running on HPC systems can be a pain, but the fact you *can* get it to work with the intelmpi

7/30/19

dfipi, venkat kapil2

6/7/19

The "h2o-repimd" example: possible contradiction?

Hello David, If you want to launch M instances of DFTB+ then you can just execute it M times using

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The "h2o-repimd" example: possible contradiction?

Hello David, If you want to launch M instances of DFTB+ then you can just execute it M times using

6/7/19

5/16/19

REMD with DFTB+

Dear forum, The README file in the examples/dftb directory mentions that the DFTB example contains

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REMD with DFTB+

Dear forum, The README file in the examples/dftb directory mentions that the DFTB example contains

5/16/19

kluop...@gmail.com, Michele Ceriotti3

12/24/18

QuantumEspresso 6.0+ patch file

Thanks! So the documentation on i-pi from QE website is enough to run i-pi? Or we need to do some

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QuantumEspresso 6.0+ patch file

Thanks! So the documentation on i-pi from QE website is enough to run i-pi? Or we need to do some

12/24/18

Marc Riera, Michele Ceriotti3

8/7/18

Recovering information from i-pi

Hey Michele! Thanks a lot. I think that the way you do the WF extrapolation will be useful in my

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Recovering information from i-pi

Hey Michele! Thanks a lot. I think that the way you do the WF extrapolation will be useful in my

8/7/18

Nicolas Künzel, Michele Ceriotti3

9/28/17

PIGLET thermostat with DFTB+

No I guess I just misunderstood the information on the website. Didn't realise it was meant that

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PIGLET thermostat with DFTB+

No I guess I just misunderstood the information on the website. Didn't realise it was meant that

9/28/17

Nicolas Künzel, … Ben Hourahine14

9/7/17

Problem with DFTB+ when using i-PI

Thanks a lot for the answers! I guess I will do it as written by Ben then.

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Problem with DFTB+ when using i-PI

Thanks a lot for the answers! I guess I will do it as written by Ben then.

9/7/17

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