Error when run TPA calculation

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zhangyujin
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Affiliation: Shandong Normal University
Country: China

Error when run TPA calculation

Post by zhangyujin » 06 Apr 2018, 05:34

Hi, everybody.
Recently I came across a problem when runing TPA calculation using Dalton2013.3. The .o file shows that
"Failed to create a completion queue (CQ):
Hostname: node06
Requested CQE: 16384
Error: Cannot allocate memory
Check the CQE attribute."

and the .out file shows
"C1-DIIS algorithm; max error vectors = 8
Iter Total energy Solvation energy Error norm Delta(E)
-----------------------------------------------------------------------------
1 Screening settings (-IFTHRS, DIFDEN) -9 F "

These makes me doubt that maybe something wrong with our server or the installation of Dalton. Howvere, I have tested a calculation that successflly running several months ago. Namely, the same .dal and .mol files are used now. It is strange that calculation only run a few miniutes and then finish with the above mentioned errors.

Does anybody come across the similar problom and have some ideas ? Thank you all~

Here I upload the files.
Attachments
out-o.out
(8.36 KiB) Downloaded 16 times
qsub.out
(335 Bytes) Downloaded 16 times
1.out
(46.18 KiB) Downloaded 20 times
1.mol
(2.17 KiB) Downloaded 21 times
1.dal
(538 Bytes) Downloaded 18 times

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magnus
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Re: Error when run TPA calculation

Post by magnus » 06 Apr 2018, 08:15

I suggest that you start by updating Dalton to the latest version (or ask the IT support staff to do it). I can at least confirm that I can get past that point with the input files that you provided.

xiongyan21
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Re: Error when run TPA calculation

Post by xiongyan21 » 05 May 2018, 16:34

I am trying your calculation based on your original input using DALTON2016.2, and get the same warnings
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************

This is output from DALTON release Dalton2016.2 (2016)
( Web site: http://daltonprogram.org )

----------------------------------------------------------------------------

NOTE:

Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.

The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.

See the home page "http://daltonprogram.org" for further information.

If results obtained with this code are published,
the appropriate citations would be both of:

K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)

and

Dalton, a Molecular Electronic Structure Program,
Release Dalton2016.2 (2016), see http://daltonprogram.org
----------------------------------------------------------------------------

Authors in alphabetical order (major contribution(s) in parenthesis):

Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------

Date and time (Darwin) : Tue May 1 23:29:22 2018
Host name :
* Work memory size : 1536000000 = 11.444 gigabytes.
...
Tessera cut in pieces and removed.
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** WARNING ** A VERY POOR TESSELATION HAS BEEN CHOSEN
IT IS VALUABLE ALMOST ONLY FOR TESTING
Tessera cut in pieces and removed.

** WARNING ** A VERY POOR TESSELATION HAS BEEN CHOSEN
IT IS VALUABLE ALMOST ONLY FOR TESTING

** WARNING ** A VERY POOR TESSELATION HAS BEEN CHOSEN
IT IS VALUABLE ALMOST ONLY FOR TESTING

** WARNING ** A VERY POOR TESSELATION HAS BEEN CHOSEN
IT IS VALUABLE ALMOST ONLY FOR TESTING
Tessera cut in pieces and removed.
Tessera cut in pieces and removed.

First, I also get
...
........ DONE WITH INDUCED NUCLEAR CHARGES .....


>>>>> DIIS optimization of Hartree-Fock <<<<<

C1-DIIS algorithm; max error vectors = 8

Iter Total energy Solvation energy Error norm Delta(E)
-----------------------------------------------------------------------------
1 Screening settings (-IFTHRS, DIFDEN) -9 F
After a while, it becomes

-------------------------------------
---- POLARISABLE CONTINUUM MODEL ----
---- UNIVERSITY OF PISA ----
-------------------------------------

...


***** DIIS acceleration of SCF iterations *****
***********************************************

C1-DIIS algorithm; max error vectors = 8

Iter Total energy Solvation energy Error norm Delta(E)
-----------------------------------------------------------------------------
1 Screening settings (-IFTHRS, JTDIIS, DIFDEN, times) -9 1 F 9.63D+01 9.64D+01
K-S energy, electrons, error : -112.552824476191 162.0000574600 5.75D-05
@ 1 -1004.98474013 -9.459618131268E-02 7.50500D+00 -1.00D+03
Virial theorem: -V/T = 2.015455
@ MULPOP O -0.55; N -0.83; N -0.84; N -0.33; C 0.64; C 0.46; C 0.25; C 0.34; C -0.13; C 0.12;
@ C 0.11; C 0.14; C 0.21; C 0.05; C 0.24; C 0.23; C 0.23; C 0.13; C -0.05; C -0.03;
@ C 0.66; C -0.09; C 0.53; C 0.53; H -0.23; H -0.13; H -0.21; H -0.20; H -0.21; H -0.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------

...
*****************************************
*** DFT response calculation (TD-DFT) ***
*****************************************



Linear response excitations for quadratic response
- symmetry of excitation operator 1 ( A )
- is the operator a triplet operator ? F



--- EXCITATION ENERGIES AND TRANSITION MOMENT CALCULATION (MCTDHF) ---

Operator symmetry = 1 ( A ); triplet = F


*** THE REQUESTED 10 SOLUTION VECTORS CONVERGED
Convergence of RSP solution vectors, threshold = 1.00D-03
---------------------------------------------------------------
(dimension of paired reduced space: 130)
RSP solution vector no. 1; norm of residual 2.61D-04
RSP solution vector no. 2; norm of residual 4.95D-04
RSP solution vector no. 3; norm of residual 4.44D-04
RSP solution vector no. 4; norm of residual 2.78D-04
RSP solution vector no. 5; norm of residual 4.87D-04
RSP solution vector no. 6; norm of residual 5.37D-04
RSP solution vector no. 7; norm of residual 3.28D-04
RSP solution vector no. 8; norm of residual 2.03D-04
RSP solution vector no. 9; norm of residual 4.68D-04
RSP solution vector no. 10; norm of residual 4.24D-04

*** RSPCTL MICROITERATIONS CONVERGED
...
@ QRPPVE: SINGLET EXCITATION VECTOR 10 SYMMETRY 1 ( A )
@ Singlet excitation energy ...
Linear response calculations for quadratic response
- singlet property operator of symmetry 1 ( A )

...
--- SOLVING SETS OF LINEAR EQUATIONS FOR LINEAR RESPONSE PROPERTIES ---

Operator symmetry = 1 ( A ); triplet = F

Since you have not specified any property you wish to get, the calculation may encounter problem, thus I just stop here.

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