Dear Wang Bw,

you are using the PVM version of ADF on a number of nodes;
one of those nodes has got some problems, and therefore
the job stops.
You can identify which node by looking in the input above:

for instance from one of my jobs:

  <Sep01-2004> <01:35:40> STOP RECEIVED from 1343542 , tag= 7772
  <Sep01-2004> <01:35:41> WARNING: not all scratch files were closed
  <Sep01-2004> <01:35:41> END

In the output file above, I could see it was coming from chem064:

  Actual Number of Tasks running: 6
  The Master (kid 0) runs on host chem067

   Kid Node Speed Task ID Status
------------------------------------------------------------------
     0 chem067 1000 262146 pvmok
     1 chem066 1000 524290 pvmok
     2 chem065 1000 786433 pvmok
     3 chem064 1000 1343542 pvmok
     4 chem044 1000 1572865 pvmok
     5 chem048 1000 1310721 pvmok

The detailed error information is given above in the output, just below
the "A D F E X I T" line:

                              A D F E X I T
  pp info: terminating timer Genp.Genp.Simple2
  pp info: terminating timer Genp.Genp.SimpleSort
  pp info: terminating timer Genp.Genp.LocalizePoints

  STOP RECEIVED FROM 1343542
  MESSAGE: Recursive call to ppprcv

   
************************************************************************
*******

  ADF EXIT called
  STOP RECEIVED from 1343542 , tag= 7772

   
************************************************************************
*******

Please look there for more information about what went wrong with your
job.

NOTE:
the lines with "WARNING: root must be bracketed in rtsafe" is just a
warning
from within the METAGGA code, which you can ignore in this case.

On Aug 21, 2005, at 12:07 PM, Wang Bingwu wrote:

> Dear ADF users,
>
> An error occured after SCF converged, the following is the error
> message:
>
> <Aug20-2005> <05:42:58> 112 ErrMat 0.00006461 MaxEl 0.00001150
> <Aug20-2005> <06:03:35> 113 ErrMat 0.00006033 MaxEl 0.00001088
> <Aug20-2005> <06:24:15> 114 ErrMat 0.00005680 MaxEl 0.00001033
> <Aug20-2005> <06:44:52> 115 ErrMat 0.00005317 MaxEl 0.00000977
> <Aug20-2005> <06:52:36> SCF converged
> <Aug20-2005> <09:24:22> WARNING: root must be bracketed in rtsafe
> <Aug20-2005> <09:24:22> WARNING: root must be bracketed in rtsafe
> <Aug20-2005> <10:06:01> STOP RECEIVED from 1048577 , tag= 5406
> <Aug20-2005> <10:06:02> WARNING: not all scratch files were closed
> <Aug20-2005> <10:06:02> END
>
> What's wrong about the ADF job? Thanks a lot.
>
> Regards,
>
> Wang Bw
> S241, Chemistry Building
> Chemistry Department, Peking University
> Bejing, China
> TEL: 86-10-62765703
>
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dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-(0)20-5987619
Fax +31-(0)20-5987629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2005-08-22 09:30:22