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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2017-07-01 15:02:00
- Yuanqi Zhai
- Member
- Registered: 2017-06-27
- Posts: 15
Error I met: Premature abort while writing buffer to disk: Disk full?
Dear all users and developers,
I am new to Molcas and from my calculation something went wrong (details are listed below).
My computer is full of over 200GBytes in the disk, and I do not know what goes wrong.
I hope somebody can help me and thanks in advance.
-------------------------------------------------------------------
|
| Project = testDy
| Submitted from = /home/customer/Molcas-work/testDy
| Scratch area = /tmp/testDy.19032
| Save outputs to = /home/customer/Molcas-work/testDy
| Molcas = /home/customer/Desktop/molcas-8.0-15.06.18_CentOS_6.6_x86_64
|
| Scratch area is empty
|
|
-------------------------------------------------------------------
--- Start Module: auto at Sat Jul 1 21:35:57 2017
++ --------- Input file ---------
&SEWARD &END
Title
test-Dy
ANGM
0 0 0 Angstrom
AMFI
Basis Set
Dy.ANO-RCC-VTZP.
Dy1 0.0 0.0 0.0 Angstrom
End of Basis Set
Basis Set
Cl.ANO-RCC-VTZ.
Cl2 0.0 0.0 -2.724 Angstrom
Cl3 0.0 0.0 2.724 Angstrom
Cl4 0.0 -2.724 0.0 Angstrom
Cl5 0.0 2.724 0.0 Angstrom
Cl6 -2.724 0.0 0.0 Angstrom
Cl7 2.724 0.0 0.0 Angstrom
End of Basis Set
&RASSCF
spin
6
charge
-3
nactel
9 0 0
Ras1
0
Ras2
7
Ras3
0
ciroot
21 21 1
OrbL
ALL
ORBA
FULL
&RASSI &END
MEES
Properties
3
'AngMom ' 1
'AngMom ' 2
'AngMom ' 3
SpinOrbit
EJOB
&SINGLE_ANISO
title
calculate something
mltp
21
6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6
crys
-- ----------------------------------
--- Start Module: seward at Sat Jul 1 21:35:57 2017
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
MOLCAS executing module SEWARD with 2048 MB of memory
at 21:35:57 Sat Jul 1 2017
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Relativistic Douglas-Kroll-Hess integrals:
- Parametrization : EXP
- DKH order of Hamiltonian: 2
- DKH order of Properties : 0
- multipole moment operators
- electric potential operators
- contact operators
Orbital angular momentum around ( 0.0000 0.0000 0.0000 )
Atomic mean-field integrals
Two-Electron Repulsion integrals
Title:
test-Dy
Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15
++ Symmetry information:
---------------------
Character Table for C1
E
a 1 x, y, xy, Rz, z, xz, Ry, yz, Rx, I
--
++ Basis set information:
----------------------
Basis set label:DY.ANO-RCC...8S7P5D3F2G1H.
Valence basis set:
------------------
Associated Effective Charge 66.000000 au
Associated Actual Charge 66.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 25 8 X
p 22 7 X
d 15 5 X
f 11 3 X
g 4 2 X
h 2 1 X
Basis set label:CL.ANO-RCC...5S4P2D.
Valence basis set:
------------------
Associated Effective Charge 17.000000 au
Associated Actual Charge 17.000000 au
Nuclear Model: Point charge
Shell nPrim nBasis Cartesian Spherical Contaminant
s 17 5 X
p 12 4 X
d 5 2 X
--
++ Molecular structure info:
-------------------------
************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************
Center Label x y z x y z
1 DY1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 CL2 0.000000 0.000000 -5.147614 0.000000 0.000000 -2.724000
3 CL3 0.000000 0.000000 5.147614 0.000000 0.000000 2.724000
4 CL4 0.000000 -5.147614 0.000000 0.000000 -2.724000 0.000000
5 CL5 0.000000 5.147614 0.000000 0.000000 2.724000 0.000000
6 CL6 -5.147614 0.000000 0.000000 -2.724000 0.000000 0.000000
7 CL7 5.147614 0.000000 0.000000 2.724000 0.000000 0.000000
***************************************
* InterNuclear Distances / Bohr *
***************************************
1 DY1 2 CL2 3 CL3 4 CL4 5 CL5 6 CL6
1 DY1 0.000000
2 CL2 5.147614 0.000000
3 CL3 5.147614 10.295228 0.000000
4 CL4 5.147614 7.279825 7.279825 0.000000
5 CL5 5.147614 7.279825 7.279825 10.295228 0.000000
6 CL6 5.147614 7.279825 7.279825 7.279825 7.279825 0.000000
7 CL7 5.147614 7.279825 7.279825 7.279825 7.279825 10.295228
7 CL7
7 CL7 0.000000
*******************************************
* InterNuclear Distances / Angstrom *
*******************************************
1 DY1 2 CL2 3 CL3 4 CL4 5 CL5 6 CL6
1 DY1 0.000000
2 CL2 2.724000 0.000000
3 CL3 2.724000 5.448000 0.000000
4 CL4 2.724000 3.852318 3.852318 0.000000
5 CL5 2.724000 3.852318 3.852318 5.448000 0.000000
6 CL6 2.724000 3.852318 3.852318 3.852318 3.852318 0.000000
7 CL7 2.724000 3.852318 3.852318 3.852318 3.852318 5.448000
7 CL7
7 CL7 0.000000
--
Nuclear Potential Energy 1868.38919657 au
Basis set specifications :
Symmetry species a
Basis functions 266
++ I/O STATISTICS
I. General I/O information
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
Unit Name Flsize Write/Read MBytes Write/Read
(MBytes) Calls In/Out Time, sec.
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
1 RUNFILE 8.01 . 1940/ 4992 . 21.3/ 37.2 . 0/ 0
2 NQGRID 0.00 . 2/ 0 . 0.0/ 0.0 . 0/ 0
3 ABDATA 0.24 . 0/ 1 . 0.0/ 0.2 . 0/ 0
4 RYSRW 1.26 . 0/ 34 . 0.0/ 1.3 . 0/ 0
5 ONEREL 57.46 . 52/ 1748 . 82.8/ 21.4 . 0/ 0
6 ONEINT 7.21 . 52/ 109 . 33.1/ 4.7 . 0/ 0
7 ORDINT 0.00 . 37144/ 0 . 563.4/ 0.0 . 0/ 0
8 TEMP01 0.00 . 37143/ 0 . 281.8/ 0.0 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
* TOTAL 74.18 . 76333/ 6884 . 982.5/ 64.8 . 0/ 0
- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
II. I/O Access Patterns
- - - - - - - - - - - - - - - - - - - -
Unit Name % of random
Write/Read calls
- - - - - - - - - - - - - - - - - - - -
1 RUNFILE 28.5/ 7.2
2 NQGRID 50.0/ 0.0
3 ABDATA 0.0/ 0.0
4 RYSRW 0.0/ 97.1
5 ONEREL 96.2/ 0.6
6 ONEINT 96.2/ 5.5
7 ORDINT 70.3/ 0.0
8 TEMP01 70.3/ 0.0
- - - - - - - - - - - - - - - - - - - -
--
###############################################################################
###############################################################################
### ###
### ###
### Location: AixWr ###
### File: ORDINT ###
### ###
### ###
### Premature abort while writing buffer to disk: Disk full? ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: seward at Sat Jul 1 21:37:24 2017 /rc= _IO_ERROR_WRITE_ ---
--- Module seward spent 1 minute and 27 seconds
Execution terminated due to problems with writting to the disk
...................................................................................................
....I don't really agree with you, Dave. My on-board memory store is more than capable of..........
....handling all the mission requirements..........................................................
...................................................................................................
Non-zero return code - check program input/output
--- Stop Module: auto at Sat Jul 1 21:37:24 2017 /rc= _IO_ERROR_WRITE_ ---
--- Module auto spent 1 minute and 27 seconds regards,
Yuanqi Zhai
Offline
#2 2018-04-12 14:18:20
- dommett110
- Member
- Registered: 2017-03-01
- Posts: 16
Re: Error I met: Premature abort while writing buffer to disk: Disk full?
Does anyone have an answer to this problem? I am experiencing the same thing myself
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