[molpro-user] problem occurs in readw

[Jacek Antoni Klos]

Hi,
Looks like you have a fairly large system (21 core orbitals) and 2700 Mwords for the triples required.

Problem: looks like you have exhausted molpro's scratch space.
 Fix: increase the scratch space on computer's hard disk for molpro's temp files.

Best
Jacek


On Feb 22, 2013, at 10:24 AM, hstringf at purdue.edu<mailto:hstringf at purdue.edu> wrote:

Hello,

I'm having a bit of trouble figuring out why this error is occurring:

Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 3.22D-06

CCSD(T)     terms to be evaluated (factor= 1.000)


Number of core orbitals:          21 (  21 )
Number of closed-shell orbitals:  59 (  59 )
Number of active  orbitals:        1 (   1 )
Number of external orbitals:     255 ( 255 )

Memory could be reduced to 2627.55 Mwords without degradation in triples

Number of N-1 electron functions:             119
Number of N-2 electron functions:            7021
Number of singly external CSFs:             30464
Number of doubly external CSFs:         346523520
Total number of CSFs:                   346553984

Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

ERROR READING        32768 WORDS AT OFFSET  923886080. FROM FILE 7  IMPLEMENTATION=df    FILE HANDLE=  1029  IERR=******

Records on file 7

IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV   PARENT  MPP_STATE
  1    4200               4096.116451840.         df          0      0      0      0
  2    4201          116455936.112570112.         df          0      0      0      0
  3    4202          229026048.232903680.         df          0      0      0      0
  4    4203          461929728.116451840.         df          0      0      0      0
  5    4204          578381568.112570112.         df          0      0      0      0
  6    4205          690951680.232903680.         df          0      0      0      0
  7    4100          923855360.    15360.         df          0      0      0      0
  8    4101          923870720.    15360.         df          0      0      0      0
  9    9229          923886080.207214560.         df          0      0      0      1

? Error
? I/O error
? The problem occurs in readw

GLOBAL ERROR fehler on processor   0

Is this enough of the .out file to help you?  Could you offer me any advice on what might be wrong/how to fix?

Thank you immensely.
Hannah
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