| 3:45:39 AM PST - Tue, Dec 22nd 2015 |
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Dear all
> I would appreciate if anyone could help me. I am running a RT-TDDFT calculation by nwchem code as follow on a machine with 24GB memory. When i trying to run the following job with ecp basis set, i can't take .cube files related to densities of different time and an error occured as follow:
>
>
> input:
>
> title "Au_TD-PBE0_absorption_spectrum"
> echo
> memory total 10000 mb stack 5000 mb heap 1000 mb global 4000 mb noverify
>
> start Au
>
> geometry "system" units angstroms nocenter noautoz noautosym
> Au 0.0000 0.0000 -3.9357
> Au 0.0000 0.0000 -1.3009
> end
>
> set geometry "system"
>
> basis
> Au library CRENBS_ECP
> end
> ecp
> Au library CRENBS_ECP
> end
>
> dft
> xc pbe0
> grid xfine
> end
>
>
> task dft energy
>
>
> dplot
> TITLE Au
> LimitXYZ
> -8.0 8.0 100
> -8.0 8.0 100
> -8.0 8.0 100
> spin total
> output Au.cube
> end
> task dplot
>
> unset rt_tddft:*
> rt_tddft
> tmax 5.0
> dt 1.0
>
> field "driver"
> type gaussian
> polarization z
> frequency 0.3768 # = 10.25 eV
> center 393.3
> width 64.8
> max 0.0001
> end
>
> excite "system" with "driver"
>
> visualization
> tstart 0.0 # start visualization at this time
> tend 5.0 # stop visualization at this time
> treference 0.0
> dplot # post-process density matrices into cube files after propagation
> end
> end
>
> task dft rt_tddft
>
> output:
>
> <rt_tddft>: 3.00000 2 # Magnus total interpolations
> <rt_tddft>: 4.00000 ### Propagation finished ###
>
> Parallel integral file used 10 records with 0 large values
>
> Post-processing of density matrix snapshots
> -------------------------------------------
>
>
> === Subtracting reference density matrix ===
> Postprocessing snapshot 1, t = 0.000 au ...
> File vec is ./Au.movecs
>
> Limits (a.u.) specified for the density plot:
> ---------------------------------------------
>
> From To # of spacings
> X -15.11781 15.11781 100
> Y -15.11781 15.11781 100
> Z -15.11781 15.11781 100
>
> Total number of grid points = 1030301
>
> 1-st set of MOs : ./Au.movecs
> 1-st One Particle Reduced Density Matrix :./Au.ptot_ao_re.0000000001
> 2-nd One Particle Reduced Density Matrix :./Au.ptot_ao_re.0000000001
> Output is written to : ./Au.density_subgs.0000000001.cube
> Type of picture : CHARGE DENSITY
> Format used : InsightII
> Spin : TOTAL
> The density is computed using density matrices
> The density is computed on the specified grid
> The density is computed as Rho = Rho(1) - Rho(2)
> already called int_ecp_init
> int_ecp_init error 911
> already called int_ecp_init
> int_ecp_init error 911
> ------------------------------------------------------------------------ already called int_ecp_init
> int_ecp_init error 911
> ------------------------------------------------------------------------
> An error occured while computing integrals
>
> An error occured while computing integrals
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> current input line :
> 0:
> ------------------------------------------------------------------------ ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> current input line :
> already called int_ecp_init
> int_ecp_init error 911
> ------------------------------------------------------------------------
> An error occured while computing integrals
> ------------------------------------------------------------------------ already called int_ecp_init
> int_ecp_init error 911
> ------------------------------------------------------------------------
> An error occured while computing integrals
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> current input line : already called int_ecp_init
> int_ecp_init error 911
> ------------------------------------------------------------------------
> An error occured while computing integrals
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> current input line :
> 0:
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
> already called int_ecp_init
> int_ecp_init error 911
> ------------------------------------------------------------------------
> An error occured while computing integrals
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> current input line :
> 0:
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> already called int_ecp_init
> ------------------------------------------------------------------------
> int_ecp_init error 911
> ------------------------------------------------------------------------
> An error occured while computing integrals
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> current input line :
> 69: task dft rt_tddft
> ------------------------------------------------------------------------ ------------------------------------------------------------------------
> An error occured while computing integrals
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> current input line :
> 0:
> ------------------------------------------------------------------------
>
> ------------------------------------------------------------------------
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
> For further details see manual section:
> 0:
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
> For further details see manual section:
>
> ------------------------------------------------------------------------
> current input line :
> 0:
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
> For further details see manual section:
> already called int_ecp_init
> int_ecp_init error 911
> ------------------------------------------------------------------------
> An error occured while computing integrals
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> current input line :
>
> 0:
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
> For further details see manual section:
> For further details see manual section:
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
>
> ------------------------------------------------------------------------
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
> For further details see manual section:
> already called int_ecp_init
> int_ecp_init error 911
> ------------------------------------------------------------------------
> An error occured while computing integrals
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
> For further details see manual section:
> 0:
> ------------------------------------------------------------------------
> ------------------------------------------------------------------------
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
> For further details see manual section:
> For further details see manual section: current input line :
> 0:
> ------------------------------------------------------------------------
>
> ------------------------------------------------------------------------
> For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
>
>
> For further details see manual section:
>
>
>
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