TDDFT optimization error.

[Bikash Patra]

Dear all,

I am trying to do a tddft optimization. My input file is the following -

START optic
TITLE "B3LYP/6-31G_optic"  
memory 3200 mb
GEOMETRY #noautosym
 F                    -1.50684190    -5.84920103    -0.63633311
 F                    -0.69149917    -5.88707138     1.38893285
 F                     0.63739829    -6.08510243    -0.32662973
 O                     3.80396463     2.52452464     0.58777055
 H                     2.85264830     2.76287208     0.43495084
 N                     0.33095871     0.23186095    -0.07077918
 ................................................................
END  
BASIS spherical
 * library aug-cc-pVDZ
END  
DRIVER
 MAXITER 200
 xyz struct
END
DFT  
 direct
 XC B3LYP  
 maxiter 300
 grid xfine
END  
tddft
 nroots 10
 notriplet
 MAXITER 200
 target 1
  civecs
  grad  
    root 1  
  end
end
task tddft optimize

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

I am getting some error after the dft calculation and in the beginning of the tddft calculation.

I have copied some portion of the output file here-

 argument  1 = nwchem.in
                                         
                                         
 
 
              Northwest Computational Chemistry Package (NWChem) 6.8
              ------------------------------------------------------
 
 
                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352
 
                              Copyright (c) 1994-2017
                       Pacific Northwest National Laboratory
                            Battelle Memorial Institute
 
             NWChem is an open-source computational chemistry package
                        distributed under the terms of the
                      Educational Community License (ECL) 2.0
             A copy of the license is included with this distribution
                              in the LICENSE.TXT file
 
                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were developed at the
            EMSL at Pacific Northwest National Laboratory, a multiprogram
            national laboratory, operated for the U.S. Department of Energy
            by Battelle under Contract Number DE-AC05-76RL01830. Support
            for this work was provided by the Department of Energy Office
            of Biological and Environmental Research, Office of Basic
            Energy Sciences, and the Office of Advanced Scientific Computing.


           Job information
           ---------------

    hostname        = n38
    program         = /home/bikashp/code/nwchem/nwchem-6.8/bin/LINUX64/nwchem
    date            = Thu Jan  7 20:44:14 2021

    compiled        = Thu_Dec_24_10:01:33_2020
    source          = /home/bikashp/code/nwchem/nwchem-6.8
    nwchem branch   = 6.8
    nwchem revision = v6.8-47-gdf6c956
    ga revision     = ga-5.6.3
    use scalapack   = T
    input           = nwchem.in
    prefix          = optic.
    data base       = ./optic.db
    status          = startup
    nproc           =       40
    time left       =     -1s



           Memory information
           ------------------

    heap     =  104857596 doubles =    800.0 Mbytes
    stack    =  104857601 doubles =    800.0 Mbytes
    global   =  209715200 doubles =   1600.0 Mbytes (distinct from heap & stack)
    total    =  419430397 doubles =   3200.0 Mbytes
    verify   = yes
    hardfail = no

..............................................................

..................................................................

              XC Information
              --------------
                  B3LYP Method XC Potential
              Hartree-Fock (Exact) Exchange   0.20          
                 Slater Exchange Functional   0.80 local    
             Becke 1988 Exchange Functional   0.72 non-local
       Lee-Yang-Parr Correlation Functional   0.81          
           VWN I RPA Correlation Functional   0.19 local    
 
             TDDFT Information
             -----------------
          Calculation type : TDDFT            
         Wavefunction type : Restricted singlets
          No. of electrons :     236
           Alpha electrons :     118
            Beta electrons :     118
              No. of roots :      10
          Max subspacesize :   12000
            Max iterations :     200
               Target root :       1
           Target symmetry : none
      Symmetry restriction : off
                 Algorithm : Optimal
        Davidson threshold :  0.10D-03
 
            Memory Information
            ------------------
          Available GA space size is        8387699791 doubles
          Available MA space size is         209684332 doubles
          Length of a trial vector is        94754
          Algorithm : Incore multiple tensor contraction
          Estimated peak GA usage is        4626376636 doubles
          Estimated peak MA usage is             71000 doubles
0:CreateSharedRegion:kr_malloc failed KB=: 494579
(rank:0 hostname:n38 pid:48464):ARMCI DASSERT fail. ../../ga-5.6.3/armci/src/memory/shmem.c:Create_Shared_Region():1209 cond:0

It looks like some memory problem issue. Could you please help me to figure out the issue?

with regards,

Bikash,

NISER, INDIA

[Edoardo Aprà]

You could try the following change in the bottom part of the input file

...

end

set fock:mirrmat f

task tddft optimize

[Bikash Patra]

Thank you for your suggestion.

Now the tddft calculation starts and it gives the following error -

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

                               NWChem TDDFT Module
                                -------------------
 
 
                                 B3LYP/6-31G_optic
 
 
            General Information
            -------------------
           No. of orbitals :    1844
            Alpha orbitals :     922
             Beta orbitals :     922
        Alpha frozen cores :       0
         Beta frozen cores :       0
     Alpha frozen virtuals :       0
      Beta frozen virtuals :       0
         Spin multiplicity :       1
    Number of AO functions :     953
        Use of symmetry is : off
      Symmetry adaption is : off
         Schwarz screening :  0.10D-07

  !! WARNING !! The number of MO is less than the number of AO

          Available GA space size is       41942131791 doubles

          Available MA space size is         209684332 doubles

          Length of a trial vector is        94872

          Algorithm : Incore multiple tensor contraction

          Estimated peak GA usage is        4632042996 doubles

          Estimated peak MA usage is             71000 doubles
 

 Reading initial trial vectors from:
  ./optic.trials
 
   10 smallest eigenvalue differences (eV)
--------------------------------------------------------
  No. Spin  Occ  Vir  Irrep   E(Occ)    E(Vir)   E(Diff)
--------------------------------------------------------
    1    1  118  119 a        -0.202    -0.086     3.177
    2    1  118  120 a        -0.202    -0.061     3.856
    3    1  117  119 a        -0.231    -0.086     3.966
    4    1  118  121 a        -0.202    -0.052     4.103
    5    1  118  122 a        -0.202    -0.044     4.320
    6    1  118  123 a        -0.202    -0.036     4.524
    7    1  117  120 a        -0.231    -0.061     4.646
    8    1  116  119 a        -0.258    -0.086     4.682
    9    1  115  119 a        -0.261    -0.086     4.762
   10    1  118  124 a        -0.202    -0.026     4.807
--------------------------------------------------------
 ipol/nov inconsistency, using default guess

  Entering Davidson iterations
  Restricted singlet excited states

  Iter   NTrls   NConv    DeltaV     DeltaE      Time  
  ----  ------  ------  ---------  ---------  ---------
    1     10       0     0.25E+00   0.10+100      265.6
    2     30       0     0.75E-01   0.17E-01      497.5
    3     50       0     0.21E-01   0.20E-02      514.4
    4     70       0     0.87E-02   0.30E-03      517.4
    5     90       0     0.35E-02   0.67E-04      520.6
    6    109       0     0.22E-02   0.19E-04      504.4
    7    126       3     0.17E-02   0.81E-05      455.7
    8    140       8     0.87E-03   0.31E-05      383.1
    9    144       8     0.32E-03   0.60E-06      154.7
120: error ival=4
(rank:120 hostname:n37 pid:80676):ARMCI DASSERT fail. ../../ga-5.6.3/armci/src/devices/openib/openib.c:armci_send_complete():459 cond:(pdscr->status==IBV_WC_SUCCESS)

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

Any suggestion regarding this will be helpful for me.

with regards,

Bikash.

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[Edoardo Aprà]

Possible causes for failure:

- job running out of time in queuing system (e.g. Slurm)

- memory related issues: I would decrease your memory line from 3000 gb to 12000 gb