DALTON memory allocation and SLURM

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devolution
Posts: 2
Joined: 10 May 2017, 22:41
First name(s): David
Last name(s): BOUET
Affiliation: Laboratoire de Chimie et Physique Quantiques
Country: France

DALTON memory allocation and SLURM

Post by devolution » 11 May 2017, 17:23

Hi, i'm trying to run a calculation using orbitals located on ghost atoms.
To this end i copied the inputs file from the H2O energy calculation in the test dir, and tweaked the .mol file to account for the "ghost orbitals".
When i try to run the calculation using the dalton bash shell script it fails right away because

Code: Select all

 allocation  would exceed memory limit

Can you provide any help?
Regards,
David BOUET

(Edited the title cause i found this error is related to slurm and not my input file)
Attachments
job.txt
(287 Bytes) Downloaded 73 times
slurm.out
(2.98 KiB) Downloaded 74 times
dalton.out
(34.74 KiB) Downloaded 64 times
Last edited by devolution on 17 May 2017, 12:42, edited 1 time in total.

devolution
Posts: 2
Joined: 10 May 2017, 22:41
First name(s): David
Last name(s): BOUET
Affiliation: Laboratoire de Chimie et Physique Quantiques
Country: France

Re: DALTON memory allocation problem

Post by devolution » 17 May 2017, 12:37

Apparentely this is related to the way i try to run the calculation on the remote machine, locally the memory allocation is fine, but if i try to run the calculation using slurm workload manager, it won't allow the memory allocation.

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