Posted by hy wei on February 20, 2003 at 08:18:17:
Hi:
Does anybody know how to solve the following error message when I do the seward module calculation. It seems that the seward calculation does not normally completed, with the message:
Location: AixWr *** Premature abort while writing buffer to disk ***
*** Condition: rc != pDisk ***
*** Actual : 36864!= 356777984
Then the SCF module starts, But with do calculation woth the error message:
Location: GetOrd *** The table of disk adresses is spoiled ***
*** Value: iTab = 0 ***
*** Condition: TocTwo(isDAdr+iTab).lt.mxDAdr ***
*** Actual : -1> 0 ***
I didnot know what those error message means?
In the following, I paste the output of the error section.
SEWARD will use a sorting area of 712704 Words(Real*8) in the first phase (= 116 bins).
SEWARD will use a sorting area of15927368 Words(Real*8) in the second phase.
grabit: MOLCASDISK is 1024 MBytes
I/O statistics
--------------
Unit Name Xtent pages kBytes pages kBytes
(kBytes) in in out out
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
2 ONEINT 1807.22 32.00 318.78 34.00 2555.22
3 COMFILE 2813.66 40.00 2.66 52.00 2864.11
22 RYSRW 773.50 28.00 739.57 0.00 0.00
33 COMFILE 2.02 1.00 2.02 0.00 0.00
40 ORDINT 1048576.00 0.00 0.00 135169.00 2097168.84
41 ORDINT1 1048576.00 0.00 0.00 135170.00 2097152.00
42 ORDINT2 1048576.00 0.00 0.00 135170.00 2097152.00
43 ORDINT3 1048576.00 0.00 0.00 135170.00 2097152.00
44 ORDINT4 696848.84 0.00 0.00 88080.00 1379697.69
50 TEMP01 1048576.00 0.00 0.00 270336.00 2097152.00
51 TEMP011 1048576.00 0.00 0.00 270336.00 2097152.00
52 TEMP012 348416.00 0.00 0.00 88076.00 689832.00
77 RELAX 0.44 1.00 0.43 2.00 0.87
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Total 102.00 1063.47 1257595.0014657878.73
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
*******************************************************************************
*******************************************************************************
*** Location: AixWr ***
*** Premature abort while writing buffer to disk ***
*** Condition: rc != pDisk ***
*** Actual : 36864!= 356777984 ***
*******************************************************************************
--- Stop Module: seward at Thu Feb 20 10:49:57 CST 2003 /rc= ---
*********************************** L I N K I N F O R M A T I O N ***********************************
Making symbolic link ONEINT /people/tmp/why/tmp/input.OneInt
Making symbolic link COMFILE /people/tmp/why/tmp/input.ComFile
Making symbolic link COMOLD /people/tmp/why/tmp/input.ComOld
Making symbolic link RELAX /people/tmp/why/tmp/input.Relax
Making symbolic link SCFORB /people/tmp/why/tmp/input.ScfOrb
Making symbolic link RYSRW /home/weihy/molcas52/data/RYSRW
Making symbolic link ABDATA /home/weihy/molcas52/data/ABDATA
Making symbolic link DNSMAT /people/tmp/why/tmp/input.DNSMAT
Making symbolic link TWOHAM /people/tmp/why/tmp/input.TWOHAM
Making symbolic link GRADIENT /people/tmp/why/tmp/input.GRADIENT
Making symbolic link SOXVEC /people/tmp/why/tmp/input.SOXVEC
Making symbolic link SOYVEC /people/tmp/why/tmp/input.SOYVEC
Making symbolic link SODELTA /people/tmp/why/tmp/input.SODELTA
Making symbolic link SODGRAD /people/tmp/why/tmp/input.SODGRAD
Making symbolic link ORDINT /people/tmp/why/tmp/input.OrdInt
Making symbolic link ORDINT1 /people/tmp/why/tmp/input.OrdInt1
Making symbolic link ORDINT2 /people/tmp/why/tmp/input.OrdInt2
Making symbolic link ORDINT3 /people/tmp/why/tmp/input.OrdInt3
Making symbolic link TMPINT /people/tmp/why/tmp/purge.tmp777
Making symbolic link .molcas_info /people/tmp/why/tmp/input.molcas_info
Making symbolic link MOLDEN /people/tmp/why/tmp/input.scf.molden
Making symbolic link GV.off /people/tmp/why/tmp/input.GV.off
Making symbolic link GV1.off /people/tmp/why/tmp/input.GV1.off
Making symbolic link returncode /people/tmp/why/tmp/input.returncode
--- Start Module: scf at Thu Feb 20 10:50:01 CST 2003
Input File: weihy.temp_interpret ---
grabit: MOLCASMEM is 256
******************************************************************************************************************************* HF-SCF v3.6
*
*
*
* Compute HF-SCF single determinant wavefunctions
*
*
*
* authors:
*
* M. Schuetz, P. Borowski, R. Lindh, and P.O. Widmark
*
** Department of Theoretical Chemistry, University of Lund, Sweden* all rights reserved.
*
* Permission is hereby granted to use but not to reproduce or distribute any part of the MOLCAS program system. *
* The use is restricted to research purposes only. The authors do not take any responsability for possible errors *
* in the code or documentation.
*
* Code compiled at :Thu Jun 20 16:15:10 CST 2002
*
The SCF program has 33554432 double precision words memory available.
256 MB
grabit: MOLCASDISK is 1024 MBytes
*******************************************************************************
*** ***
*** Location: GetOrd ***
*** ***
*** The table of disk adresses is spoiled ***
*** Value: iTab = 0 ***
*** Condition: TocTwo(isDAdr+iTab).lt.mxDAdr ***
*** Actual : -1> 0 ***
*** ***
*** ***
*******************************************************************************
--- Stop Module: scf at Thu Feb 20 10:50:01 CST 2003 /rc= 97 ---
~
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