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#1 2017-07-01 15:02:00

Yuanqi Zhai
Member
Registered: 2017-06-27
Posts: 15

Error I met: Premature abort while writing buffer to disk: Disk full?

Dear all users and developers,

I am new to Molcas and from my calculation something went wrong (details are listed below).
My computer is full of over 200GBytes in the disk, and I do not know what goes wrong.
I hope somebody can help me and thanks in advance.

   -------------------------------------------------------------------
  |                                                                   
  |   Project         = testDy
  |   Submitted from  = /home/customer/Molcas-work/testDy
  |   Scratch area    = /tmp/testDy.19032
  |   Save outputs to = /home/customer/Molcas-work/testDy
  |   Molcas          = /home/customer/Desktop/molcas-8.0-15.06.18_CentOS_6.6_x86_64
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Sat Jul  1 21:35:57 2017 

++ ---------   Input file   ---------

  &SEWARD &END
    Title
    test-Dy
    ANGM
      0 0 0 Angstrom
    AMFI
    Basis Set
    Dy.ANO-RCC-VTZP.
    Dy1  0.0 0.0 0.0 Angstrom
    End of Basis Set
    Basis Set
    Cl.ANO-RCC-VTZ.
    Cl2 0.0 0.0 -2.724 Angstrom
    Cl3 0.0 0.0 2.724 Angstrom
    Cl4 0.0 -2.724 0.0 Angstrom
    Cl5 0.0 2.724 0.0 Angstrom
    Cl6 -2.724 0.0 0.0 Angstrom
    Cl7 2.724 0.0 0.0 Angstrom
    End of Basis Set
  &RASSCF
    spin
      6
    charge
      -3
    nactel
      9 0 0
    Ras1
      0
    Ras2
      7
    Ras3
      0
    ciroot
      21 21 1
    OrbL
    ALL
    ORBA
    FULL
  &RASSI &END
    MEES
    Properties
      3
    'AngMom ' 1
    'AngMom ' 2
    'AngMom ' 3
    SpinOrbit
    EJOB
  &SINGLE_ANISO
    title
    calculate something
    mltp
      21
      6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
    crys

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

--- Start Module: seward at Sat Jul  1 21:35:57 2017 


()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2048 MB of memory
                                              at 21:35:57 Sat Jul  1 2017
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
                  Relativistic Douglas-Kroll-Hess integrals:
                    - Parametrization         : EXP
                    - DKH order of Hamiltonian: 2
                    - DKH order of Properties : 0
                         - multipole moment operators
                         - electric potential operators
                         - contact operators
                  Orbital angular momentum around ( 0.0000  0.0000  0.0000 )
                  Atomic mean-field integrals
                  Two-Electron Repulsion integrals

 Title:
                                            test-Dy                                     


                   Integrals are discarded if absolute value <: 0.10E-13
                   Integral cutoff threshold is set to       <: 0.10E-15

++    Symmetry information:
      ---------------------

                    Character Table for C1 

                             E  
                    a        1  x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--


++    Basis set information:
      ----------------------


      Basis set label:DY.ANO-RCC...8S7P5D3F2G1H. 

      Valence basis set:
      ------------------
      Associated Effective Charge 66.000000 au
      Associated Actual Charge    66.000000 au
      Nuclear Model: Point charge

      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      25       8        X                  
         p      22       7        X                  
         d      15       5                 X         
         f      11       3                 X         
         g       4       2                 X         
         h       2       1                 X         


      Basis set label:CL.ANO-RCC...5S4P2D. 

      Valence basis set:
      ------------------
      Associated Effective Charge 17.000000 au
      Associated Actual Charge    17.000000 au
      Nuclear Model: Point charge

      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s      17       5        X                  
         p      12       4        X                  
         d       5       2                 X         
--


++    Molecular structure info:
      -------------------------

                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 

     Center  Label                x              y              z                     x              y              z
        1      DY1              0.000000       0.000000       0.000000              0.000000       0.000000       0.000000
        2      CL2              0.000000       0.000000      -5.147614              0.000000       0.000000      -2.724000
        3      CL3              0.000000       0.000000       5.147614              0.000000       0.000000       2.724000
        4      CL4              0.000000      -5.147614       0.000000              0.000000      -2.724000       0.000000
        5      CL5              0.000000       5.147614       0.000000              0.000000       2.724000       0.000000
        6      CL6             -5.147614       0.000000       0.000000             -2.724000       0.000000       0.000000
        7      CL7              5.147614       0.000000       0.000000              2.724000       0.000000       0.000000

                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 

               1 DY1           2 CL2           3 CL3           4 CL4           5 CL5           6 CL6   
    1 DY1      0.000000
    2 CL2      5.147614        0.000000
    3 CL3      5.147614       10.295228        0.000000
    4 CL4      5.147614        7.279825        7.279825        0.000000
    5 CL5      5.147614        7.279825        7.279825       10.295228        0.000000
    6 CL6      5.147614        7.279825        7.279825        7.279825        7.279825        0.000000
    7 CL7      5.147614        7.279825        7.279825        7.279825        7.279825       10.295228

               7 CL7   
    7 CL7      0.000000

                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 

               1 DY1           2 CL2           3 CL3           4 CL4           5 CL5           6 CL6   
    1 DY1      0.000000
    2 CL2      2.724000        0.000000
    3 CL3      2.724000        5.448000        0.000000
    4 CL4      2.724000        3.852318        3.852318        0.000000
    5 CL5      2.724000        3.852318        3.852318        5.448000        0.000000
    6 CL6      2.724000        3.852318        3.852318        3.852318        3.852318        0.000000
    7 CL7      2.724000        3.852318        3.852318        3.852318        3.852318        5.448000

               7 CL7   
    7 CL7      0.000000
--


            Nuclear Potential Energy           1868.38919657 au


      Basis set specifications :
      Symmetry species         a  
      Basis functions          266

++ I/O STATISTICS
 
  I. General I/O information
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
  Unit  Name          Flsize      Write/Read            MBytes           Write/Read
                      (MBytes)       Calls              In/Out           Time, sec.
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
   1  RUNFILE           8.01 .    1940/    4992 .     21.3/     37.2 .       0/       0
   2  NQGRID            0.00 .       2/       0 .      0.0/      0.0 .       0/       0
   3  ABDATA            0.24 .       0/       1 .      0.0/      0.2 .       0/       0
   4  RYSRW             1.26 .       0/      34 .      0.0/      1.3 .       0/       0
   5  ONEREL           57.46 .      52/    1748 .     82.8/     21.4 .       0/       0
   6  ONEINT            7.21 .      52/     109 .     33.1/      4.7 .       0/       0
   7  ORDINT            0.00 .   37144/       0 .    563.4/      0.0 .       0/       0
   8  TEMP01            0.00 .   37143/       0 .    281.8/      0.0 .       0/       0
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
   *  TOTAL            74.18 .   76333/    6884 .    982.5/     64.8 .       0/       0
  - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 
  II. I/O Access Patterns
  - - - - - - - - - - - - - - - - - - - -
  Unit  Name               % of random
                         Write/Read calls
  - - - - - - - - - - - - - - - - - - - -
   1  RUNFILE             28.5/   7.2
   2  NQGRID              50.0/   0.0
   3  ABDATA               0.0/   0.0
   4  RYSRW                0.0/  97.1
   5  ONEREL              96.2/   0.6
   6  ONEINT              96.2/   5.5
   7  ORDINT              70.3/   0.0
   8  TEMP01              70.3/   0.0
  - - - - - - - - - - - - - - - - - - - -
--
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: AixWr                                                      ###
 ###    File: ORDINT                                                         ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Premature abort while writing buffer to disk: Disk full?             ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  seward at Sat Jul  1 21:37:24 2017 /rc= _IO_ERROR_WRITE_ ---
--- Module seward spent 1 minute and 27 seconds 
 
         Execution terminated due to problems with writting to the disk

    ...................................................................................................
    ....I don't really agree with you, Dave. My on-board memory store is more than capable of..........
    ....handling all the mission requirements..........................................................
    ...................................................................................................                        
Non-zero return code - check program input/output
--- Stop Module:  auto at Sat Jul  1 21:37:24 2017 /rc= _IO_ERROR_WRITE_ ---
--- Module auto spent 1 minute and 27 seconds 

regards,
Yuanqi Zhai

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#2 2018-04-12 14:18:20

dommett110
Member
Registered: 2017-03-01
Posts: 16

Re: Error I met: Premature abort while writing buffer to disk: Disk full?

Does anyone have an answer to this problem? I am experiencing the same thing myself

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