[Columbus] MCSCF calculation (single-point)

[Filipe Belarmino]

Dear developers and users,



I got the following error:

"mcscfls" file
----------------------------------------------------------------------------------//------------------------------------------------//-----------------------------------
*** Starting integral transformation ***

 module tranlib input parameters:

 prnopt    =     1, chkopt    =     0,ortopt    =     0, denopt    =     0
 mapin(1 ) =     1, nsymao    =     1, naopsy(1) =   464, freeze(1) =     1
 mapout(1) =     1, nsymmo    =    -1, nmopsy(1) =    -1, fsplit    =     1
 outlab    =     0, seward    =     0, lumorb    =     0, DALTON2   =     0
 nextint   =     2
 LDAMIN    =   127, LDAMAX    =107711, LDAINC    =    64
 LRC1MX    =    -1, LRC2MX    =    -1, LRCSCR    = 65000

 THRESH    =  5.0000E-12  [cutoff threshold]

 module tranlib: workspace lcore=1309673494

 inoutp: segmentation information:
 in-core transformation space,   avcinc =1308864214
 address segment size,           sizesg =1308538520
 number of in-core blocks,       nincbk =         0
 number of out-of-core blocks,   noutbk =         1
 number of in-core segments,     incseg =         0
 number of out-of-core segments, outseg =         9
  - Transformation proceeds out of core!
  *** If possible, increase the amount of core memory. ***
 bummer (fatal):writda: i/o error, (ioerr*100+unit)=2533
"mcscfls" 229L, 8477C
----------------------------------------------------------------------------------//------------------------------------------------//-----------------------------------


"runc.error" file


end of hernew
 IGNORING BNDCHK
*** End of DALTON calculation ***
end of mcdrt
end of mcuft
 # records (trda3s)=                118668
predicted trda3s size: **********         118668
 calling trouta
total number of buckets =   3
Reading bucket #         1         1         1
forrtl: No space left on device
forrtl: severe (38): error during write, unit 99, file /state/partition1/fbelarmino/34154.lmmrq.quimica.ufpb.br/WORK/bummer
Image              PC                Routine            Line        Source
mcscf.x            000000000058A299  Unknown               Unknown  Unknown
mcscf.x            00000000005F40CE  Unknown               Unknown  Unknown
mcscf.x            00000000005EF307  Unknown               Unknown  Unknown
mcscf.x            000000000056FD06  Unknown               Unknown  Unknown
mcscf.x            0000000000560688  Unknown               Unknown  Unknown
mcscf.x            0000000000433D77  Unknown               Unknown  Unknown
mcscf.x            0000000000431C6F  Unknown               Unknown  Unknown
mcscf.x            00000000004300B9  Unknown               Unknown  Unknown
mcscf.x            000000000040F518  Unknown               Unknown  Unknown
mcscf.x            0000000000407787  Unknown               Unknown  Unknown
mcscf.x            000000000045C864  Unknown               Unknown  Unknown
mcscf.x            0000000000454427  Unknown               Unknown  Unknown
mcscf.x            000000000044D8D3  Unknown               Unknown  Unknown
mcscf.x            00000000004042DE  Unknown               Unknown  Unknown
libc.so.6          0000003BAEE1ED1D  Unknown               Unknown  Unknown
mcscf.x            00000000004041E9  Unknown               Unknown  Unknown

----------------------------------------------------------------------------------//------------------------------------------------//-----------------------------------


"runls" file

Nuclear repulsion energy:      315.6575489177

 Irred. repr. : A
 # orbitals  :  464
 ---------------------------------------------------
  >>>>>>>>>>>>> info: preparing drt no 1 out of 1 <<<<<<
starting mcdrt.x -m 40000 < mcdrtin > mcdrtls at Wed Nov  1 11:19:37 BRT 2017

 -------------------- mcdrt.x ------------------------
  Spin multiplicity: singlet
  Spatial symmetry (#): 1
  Number of Configurations:         20
  ---------------------------------------------------
 starting mcuft.x at Wed Nov  1 11:19:37 BRT 2017

 -------------------- mcuft.x ------------------------
 ---------------------------------------------------
++++++++++++++++++++ MCSCF calculation +++++++++++++++

info: taking mocoef file from /state/partition1/fbelarmino/34154.lmmrq.quimica.ufpb.br/mocoef
starting mcscf.x -m 40000 at Wed Nov  1 11:19:38 BRT 2017

 current reclen=    107711
 opened reclen=    107711
 recnum=     53392

 *** Error occured! ***

mcscf.x            0000000000431C6F  Unknown               Unknown  Unknown
mcscf.x            00000000004300B9  Unknown               Unknown  Unknown
mcscf.x            000000000040F518  Unknown               Unknown  Unknown
mcscf.x            0000000000407787  Unknown               Unknown  Unknown
mcscf.x            000000000045C864  Unknown               Unknown  Unknown
mcscf.x            0000000000454427  Unknown               Unknown  Unknown
mcscf.x            000000000044D8D3  Unknown               Unknown  Unknown
mcscf.x            00000000004042DE  Unknown               Unknown  Unknown
libc.so.6          0000003BAEE1ED1D  Unknown               Unknown  Unknown
mcscf.x            00000000004041E9  Unknown               Unknown  Unknown

----------------------------------------------------------------------------------//------------------------------------------------//-----------------------------------


How can I fix it?


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