[DFTB-Plus-User] large-scale calculations
khalfoun hafid
h_khalfoun at yahoo.com
Fri May 8 16:38:43 CEST 2020
Dear Ben ,
I try using DFTB+ with the ELPA ( mode = 2) solver
(this is a part of my dftb_in.hsd input file)
....
....
Hamiltonian = DFTB { solver = ELPA {
mode = 2
}
.........
KPointsAndWeights = SupercellFolding {
1 0 0
0 1 0
0 0 38
0.0 0.0 0.0
}
..........
Parallel {
Groups =4
Blacs {
BlockSize=64
}
}
Howover , after the submission of this script
This is the script file#!/bin/bash
# Submission script for Lemaitre3
#SBATCH --job-name=essai
#SBATCH --time=01:00:00 # hh:mm:ss
#
#SBATCH --ntasks=4
#SBATCH --nodes=1
#SBATCH --mem-per-cpu=500 # megabytes
#SBATCH --partition=batch,debug
#
#SBATCH --mail-user=h_khalfoun at yahoo.com
#SBATCH --mail-type=ALL
#ulimit -s unlimited
module load releases/2019b
module load DFTB+/19.1-intel-2019b-Python-2.7.16
dftb+
I get this ERROR message:--- > in the run.sh.o (job ID) file :
|===============================================================================
|
| DFTB+ release 19.1
|
| Copyright (C) 2006 - 2019 DFTB+ developers group
|
|===============================================================================
|
| When publishing results obtained with DFTB+, please cite the following
| reference:
|
| * B. Aradi, B. Hourahine and T. Frauenheim,
| DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method,
| J. Phys. Chem. A, 111 5678 (2007). [doi: 10.1021/jp070186p]
|
| You should also cite additional publications crediting the parametrization
| data you use. Please consult the documentation of the SK-files for the
| references.
|
|===============================================================================
Reading input file 'dftb_in.hsd'
Parser version: 7
--------------------------------------------------------------------------------
*** Converting input from version 6 to version 7 ...
*** Done.
Reading SK-files:
Done.
Processed input in HSD format written to 'dftb_pin.hsd'
Starting initialization...
--------------------------------------------------------------------------------
ERROR!
-> Number of groups (4) not compatible with number of processes (1)
and this comment in
in the run.e (job ID ) file
The following have been reloaded with a version change:
1) releases/2018b => releases/2019b
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
:
system msg for write_line failure : Bad file descriptor
I have tried some combination with the MPI parameters.
Can you tell me what is wrong , please ?thanksHafid
Le mardi 7 avril 2020 à 16:30:27 UTC+2, Ben Hourahine via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> a écrit :
Hello Hafid,
unless there is something special about the electronic structure of your system. then the ELPA solver is probably the best choice for around 1E3 - 1E4 atoms. This will requires a binary compiled with MPI parallelism and both the ELSI and scalapack libraries.
Regards
Ben
On 07/04/2020 15:19, khalfoun hafid via DFTB-Plus-User wrote:
Dear Ben ,
I would like to calculate band structure of carbon-based structure and plot de the DOS .
By large-scale , I mean structures with great number of atoms ( .i.e. about thousands of atoms )
I have MPI in my computational resourses .
Thanks Hafid
Le mardi 7 avril 2020 à 16:03:15 UTC+2, Ben Hourahine via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> a écrit :
Hello Hafid,
Can you supply some more information (and what do you mean by large-scale?):
1) What are your computational resources (serial/shared memory or MPI
parallel)?
2) Do you have a GPU?
3) Is your system suitable for low order scaling parallel solvers
(HOMO-LUMO gap or low spatial dimension)?
Regards
Ben
On 07/04/2020 09:45, khalfoun hafid via DFTB-Plus-User wrote:
> Dear Users
> Which solver is suitable for large-scale calculations ?
>
> thanks
>
> Hafid
--
Dr. B. Hourahine, Senior lecturer
SUPA, Department of Physics,
University of Strathclyde,
John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
The Department is a partner in SUPA, the Scottish
Universities Physics Alliance
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263
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--
Dr. B. Hourahine, Senior lecturer
SUPA, Department of Physics,
University of Strathclyde,
John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
The Department is a partner in SUPA, the Scottish
Universities Physics Alliance
The University of Strathclyde is a charitable body,
registered in Scotland, number SC015263 _______________________________________________
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