[DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB
Thomas Niehaus
thomas.niehaus at univ-lyon1.fr
Tue Jan 30 15:54:16 CET 2024
Dear David,
the job ran smoothly using dftb+ version 23, see attached output file. I
enlarged the SubSpaceFactor to 50. 5 seems too small. The job indeed
takes roughly 3 hours to complete and several GB of memory.
You may also set OMP_NUM_THREADS to one. Sometimes the OpenMP _slows_
the calculation down.
Do you get the output after "Iteration Subspace dimension"?
Best Thomas
-------------------------
|===============================================================================
|
| DFTB+ development version (commit: cf690f72, base: 23.1)
|
| Copyright (C) 2006 - 2023 DFTB+ developers group
|
|===============================================================================
|
| When publishing results obtained with DFTB+, please cite the following
| reference:
|
| * DFTB+, a software package for efficient approximate density functional
| theory based atomistic simulations, J. Chem. Phys. 152, 124101 (2020).
| [doi: 10.1063/1.5143190]
|
| 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: 14
--------------------------------------------------------------------------------
Reading SK-files:
/data1/niehaus/SK-SVN/ob2-1-1/shift/C-C.skf
/data1/niehaus/SK-SVN/ob2-1-1/shift/C-H.skf
/data1/niehaus/SK-SVN/ob2-1-1/shift/C-N.skf
/data1/niehaus/SK-SVN/ob2-1-1/shift/H-H.skf
/data1/niehaus/SK-SVN/ob2-1-1/shift/H-N.skf
/data1/niehaus/SK-SVN/ob2-1-1/shift/N-N.skf
Done.
Processed input in HSD format written to 'dftb_pin.hsd'
Starting initialization...
--------------------------------------------------------------------------------
OpenMP threads: 20
Chosen random seed: 20126805
Current stacksize: unlimited
Mode: Static calculation
Self consistent charges: Yes
SCC-tolerance: 0.100000E-06
Max. scc iterations: 200
Shell resolved Hubbard: No
Spin polarisation: No
Nr. of up electrons: 348.000000
Nr. of down electrons: 348.000000
Periodic boundaries: No
Electronic solver: Relatively robust
Casida solver: Stratmann, SubSpace: 50
Mixer: Broyden mixer
Mixing parameter: 0.200000
Maximal SCC-cycles: 200
Nr. of chrg. vec. in memory: 200
Electronic temperature: 0.100000E-07 H 0.272114E-06 eV
Initial charges: Set automatically (system chrg: 0.000E+00)
Included shells: C: s, p
H: s
N: s, p
Range separated hybrid: Yes
Screening parameter omega: 0.300000E+00
Range separated algorithm: MatrixBased
Extra options:
Mulliken analysis
--------------------------------------------------------------------------------
*** Geometry step: 0
iSCC Total electronic Diff electronic SCC error
1 0.00000000E+00 0.00000000E+00 0.12542912E+01
2 -0.36024610E+03 -0.36024610E+03 0.10050731E+01
3 -0.36109361E+03 -0.84751574E+00 0.14891967E+00
4 -0.37429106E+03 -0.13197452E+02 0.55799849E-01
5 -0.37477420E+03 -0.48313434E+00 0.16149006E-01
6 -0.37501438E+03 -0.24017716E+00 0.60834179E-02
7 -0.37498322E+03 0.31155736E-01 0.47831037E-02
8 -0.37498363E+03 -0.40848634E-03 0.46502386E-03
9 -0.37498010E+03 0.35234653E-02 0.19491124E-03
10 -0.37498072E+03 -0.61257492E-03 0.18293828E-03
11 -0.37498085E+03 -0.13779427E-03 0.66497762E-04
12 -0.37498111E+03 -0.25726137E-03 0.18102344E-04
13 -0.37498112E+03 -0.81703823E-05 0.12845403E-04
14 -0.37498112E+03 -0.35141761E-05 0.35321772E-05
15 -0.37498111E+03 0.12004654E-04 0.12369835E-05
16 -0.37498111E+03 0.33531218E-05 0.80222897E-06
17 -0.37498111E+03 0.11967474E-05 0.57845593E-06
18 -0.37498111E+03 -0.89000696E-06 0.21982550E-06
19 -0.37498111E+03 -0.17003299E-06 0.51144077E-07
>> Charges saved for restart in charges.bin
>> Stratmann diagonalisation of response matrix
Total dimension of A+B: 106488 initial subspace: 200
Iteration Subspace dimension
1 204
2 208
3 212
4 214
5 216
6 218
7 220
8 221
9 225
10 231
11 237
12 242
13 247
>> Stratmann converged
Total Energy: -361.1168003037 H -9826.4881 eV
Extrapolated to 0K: -361.1168003037 H -9826.4881 eV
Total Mermin free energy: -361.1168003037 H -9826.4881 eV
Force related energy: -361.1168003037 H -9826.4881 eV
--------------------------------------------------------------------------------
DFTB+ running times cpu [s] wall clock [s]
--------------------------------------------------------------------------------
Global initialisation + 0.01 ( 0.0%) 0.04 ( 0.0%)
Pre-SCC initialisation + 0.45 ( 0.0%) 0.04 ( 0.0%)
SCC + 51.30 ( 0.3%) 2.79 ( 0.0%)
Post-SCC processing + 15627.07 ( 99.7%) 12876.72
(100.0%)
--------------------------------------------------------------------------------
Missing + 0.01 ( 0.0%) 0.00 ( 0.0%)
Total = 15678.83 (100.0%) 12879.59
(100.0%)
On 1/29/24 11:18 PM, Mgcf Departmental via DFTB-Plus-User wrote:
> Thanks, Thomas, I've attached the input file and the corresponding
> structure file.
> best,
> David
>
>
> Dr Kathleen A Durkin, Dr Dave Small and Dr. Azhagiya Singam
> Molecular Graphics and Computation Facility, College of Chemistry
> University of California, Berkeley, CA 94720-1460
> https://mgcf.cchem.berkeley.edu/
> <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://mgcf.cchem.berkeley.edu&key=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>
>
>
>
>
> On Mon, Jan 29, 2024 at 1:16 AM Thomas Niehaus
> <thomas.niehaus at univ-lyon1.fr <mailto:thomas.niehaus at univ-lyon1.fr>>
> wrote:
>
> Dear David,
>
> OpenMP is not very effective for TD-DFTB. I am currently working
> on an MPI parallel code. Can you send me your structure/input
> file? Then I can have a quick look what might be going on.
>
> Best Thomas
>
> On 1/26/24 10:58 PM, Mgcf Departmental via DFTB-Plus-User wrote:
>> Hi Thomas,
>>
>> Thanks for your reply. I totally understand, regarding the
>> difficulty of creating new parameters, so I think I'll look into
>> creating an analogue of my molecule that contains e.g. a nitrogen
>> atom instead of P. By the way, I was wondering if I could ask
>> you another question about TD-LC-DFTB. A test on a small
>> molecule (21 atoms) went smoothly, but I then tried adding 40
>> solvent molecules (for 261 atoms in total), and the calculation
>> gets stuck after the SCC (which itself finishes in only a minute
>> or so). I figured that I'm perhaps missing something in the
>> input file, or in the environment variables. I'm using a fairly
>> simply input file, with a TD section like this:
>>
>> ExcitedState {
>>
>> Casida {
>>
>> NrOfExcitations = 4
>>
>> Symmetry = Singlet
>>
>> Diagonaliser = Stratmann {SubSpaceFactor = 5}
>>
>> }
>>
>>
>> I'm using "ulimit -s unlimited", and I've tried setting
>> OMP_NUM_THREADS to either 4, 8, 16, or 32 core, and both with or
>> without setting MKL_NUM_THREADS to the same number. I've also
>> tried the calculation both with and without the following:
>>
>> export OMP_STACKSIZE=6G
>>
>> export OMP_MAX_ACTIVE_LEVELS=1
>>
>>
>> In each case, the calculation gets stuck at the point in the
>> output file where it writes "Stratmann diagonalisation of
>> response matrix", and appears to make no progress for several
>> hours. Do you have any suggestions?
>>
>> best,
>> David
>>
>>
>> Dr Kathleen A Durkin, Dr Dave Small and Dr. Azhagiya Singam
>> Molecular Graphics and Computation Facility, College of Chemistry
>> University of California, Berkeley, CA 94720-1460
>> https://mgcf.cchem.berkeley.edu/
>> <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://MailInBlack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL01haWxJbkJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_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>
>>
>>
>>
>>
>> On Fri, Jan 26, 2024 at 2:52 AM Thomas Niehaus
>> <thomas.niehaus at univ-lyon1.fr
>> <mailto:thomas.niehaus at univ-lyon1.fr>> wrote:
>>
>> Dear David,
>>
>> there are currently no parameters for P. I can create them,
>> but this might take some time and work.
>>
>> Best Thomas
>>
>> On 1/26/24 12:55 AM, Mgcf Departmental via DFTB-Plus-User wrote:
>>> Hi,
>>>
>>> I'm interested in doing LC-TD-DFTB calculations on a
>>> molecule that contains (C, H, N, O, P) atoms. I've used the
>>> ob2 slater-koster set for a related molecule with just
>>> C,H,N,O atoms, and the results were promising, so I'd like
>>> to apply the method to the P-containing molecule as well.
>>> Does anyone know if there exist compatible SK parameters for
>>> this? I've tried searching the web but didn't find anything.
>>>
>>> thanks,
>>> David Small
>>>
>>>
>>> Dr Kathleen A Durkin, Dr Dave Small and Dr. Azhagiya Singam
>>> Molecular Graphics and Computation Facility, College of
>>> Chemistry
>>> University of California, Berkeley, CA 94720-1460
>>> https://mgcf.cchem.berkeley.edu/
>>> <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://MailInBlack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL01haWxJbkJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_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>
>>>
>>>
>>>
>>> _______________________________________________
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>>
>> --
>> Prof. Dr. Thomas Niehaus
>> Institut Lumière Matière
>> UMR5306 CNRS
>> Université Claude Bernard Lyon 1
>> Domaine Scientifique de La Doua
>> 10 rue Ada Byron
>> 69622 Villeurbanne CEDEX, France
>> --
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>
> --
> Prof. Dr. Thomas Niehaus
> Institut Lumière Matière
> UMR5306 CNRS
> Université Claude Bernard Lyon 1
> Domaine Scientifique de La Doua
> 10 rue Ada Byron
> 69622 Villeurbanne CEDEX, France
> --
> Office: Brillouin building, 4th floor, room 006
> Tel: +33 472 431 571
> Home page:http://ilm-perso.univ-lyon1.fr/~tniehaus <https://MailInBlack.univ-lyon1.fr/securelink/?url=http://ilm-perso.univ-lyon1.fr&key=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>
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--
Prof. Dr. Thomas Niehaus
Institut Lumière Matière
UMR5306 CNRS
Université Claude Bernard Lyon 1
Domaine Scientifique de La Doua
10 rue Ada Byron
69622 Villeurbanne CEDEX, France
--
Office: Brillouin building, 4th floor, room 006
Tel: +33 472 431 571
Home page: http://ilm-perso.univ-lyon1.fr/~tniehaus
Lab: http://ilm.univ-lyon1.fr
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