[QE-users] MPI

[Offermans Willem]

Dear Debashrito Deb and QE friends,

MPI is used to run calculations in parallel on multiple cores/threads/processors or whatsoever. Probably it is only on cores/processors, I’m not sure.
MPI is usually used in computer clusters and the like. Probably not something you have easy access to.

MPI and NEB are already pretty advanced to start working with QE and QM/MM calculations.

I recommend to start with less advanced calculations and computational setups and gradually go to more advanced calculations.


Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


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 7 May 2020, at 12:24, Debashrito Deb <debashrito17537 at gcu.ac.in<mailto:debashrito17537 at gcu.ac.in>> wrote:

Dear experts,
I am pretty naive to Quantum Espresso and QM/MM calculations. I have installed the package and I am using Cygwin as the running platform. I wanted to try the NEB calculations and decided to run the example file.
But once I was running it I got an error saying, MPI command not found.
Can you please guide me where I am going wrong.

Sincerely,
Deb


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