Posted by Dongwen Zhang on December 25, 2012 at 08:02:44:
Hi, everybody:
Recently, I tried calculated the MECP with molcas78. The output give the result as:
######################################################
### Location: AixRd ###
### File: JOBOLD ###
### Premature abort while reading buffer from disk: ###
### End of file reached ###
###############################################################################
###############################################################################
--- Stop Module: rasscf at Tue Dec 25 02:55:05 2012 /rc= _IO_ERROR_READ_ ---
Non-zero return code - check program input/output
--- Stop Module: auto at Tue Dec 25 02:55:05 2012 /rc= _IO_ERROR_READ_ ---
--- Module auto spent 5 minutes and 19 seconds
--- Stop Module: auto at Tue Dec 25 02:55:05 2012 /rc= _IO_ERROR_READ_ ---
--- Module auto spent 5 minutes and 19 seconds
and the main iteration part of the input file is as follows:
>COPY $WorkDir/$Project.1.JobOld JOBIPH
&RASSCF
JOBIPH
TITLE
mecp of 5b1 and 3a1
SYMMETRY
2
SPIN
5
NACTEL
14 0 0
INACTIVE
3 0
RAS2
9 3
LEVSHFT
1.0
Ciroot
2 2 1
RLXRoot
1
ITER
200,50
&ALASKA
>COPY JOBIPH $WorkDir/$Project.1.JobOld
>COPY $WorkDir/$Project.RunFile $WorkDir/RUNFILE2
>COPY $WorkDir/$Project.2.JobOld JOBIPH
&RASSCF
JOBIPH
TITLE
mecp of 5b1 and 3a1
SYMMETRY
1
SPIN
3
NACTEL
14 0 0
INACTIVE
3 0
RAS2
9 3
LEVSHFT
1.0
Ciroot
3 3 1
RLXRoot
2
ITER
200,50
&ALASKA
>COPY JOBIPH $WorkDir/$Project.2.JobOld
&SLAPAF
Constraints
a = Ediff
Value
a = 0.000
End of Constraints
>>> EndDo
Can anyone show me a hand to tell me if I have used the COPY command correctly? Thanks!!