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| 1:16:14 PM PDT - Wed, Nov 2nd 2011 |
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I have been running the following file on a cluster.
echo
title "total energy of UO2(NO2)2 with PSPW method"
start uo2no22-pspw-geom-pbe0-18
geometry
U 0.000000 0.000000 0.000000
O 0.000000 0.000000 1.720000
O 0.000000 0.000000 -1.720000
N 3.040000 0.000000 0.000000
N -3.040000 0.000000 0.000000
O 2.540000 1.220000 0.000000
O 2.540000 -1.220000 0.000000
O -2.540000 -1.220000 0.000000
O -2.540000 1.220000 0.000000
O 4.240000 0.000000 0.000000
O -4.240000 0.000000 0.000000
end
charge 0
nwpw
simulation_cell
SC 20.0
end
cutoff 12.0
mult 1
xc pbe0
lmbfgs
end
task pspw optimize
I am trying to ascertain convergence w.r.t. cutoff energy right now. Although I previously ran the identical input except for a different ecut (15 instead of 12) successfully, I now consistently get an error claiming that there is insufficient space.
(echo of input and other preliminary material)
...
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 U | 3 O | 180.00
2 O | 1 U | 6 O | 90.00
2 O | 1 U | 7 O | 90.00
2 O | 1 U | 8 O | 90.00
2 O | 1 U | 9 O | 90.00
3 O | 1 U | 6 O | 90.00
3 O | 1 U | 7 O | 90.00
3 O | 1 U | 8 O | 90.00
3 O | 1 U | 9 O | 90.00
6 O | 1 U | 7 O | 51.31
6 O | 1 U | 8 O | 180.00
6 O | 1 U | 9 O | 128.69
7 O | 1 U | 8 O | 128.69
7 O | 1 U | 9 O | 180.00
8 O | 1 U | 9 O | 51.31
6 O | 4 N | 7 O | 135.43
6 O | 4 N | 10 O | 112.29
7 O | 4 N | 10 O | 112.29
8 O | 5 N | 9 O | 135.43
8 O | 5 N | 11 O | 112.29
9 O | 5 N | 11 O | 112.29
1 U | 6 O | 4 N | 86.63
1 U | 7 O | 4 N | 86.63
1 U | 8 O | 5 N | 86.63
1 U | 9 O | 5 N | 86.63
------------------------------------------------------------------------------
number of included internuclear angles: 25
==============================================================================
file_prefix: name = movecs
file_prefix: prfx = uo2no22-pspw-geom-pbe0-18
------------------------------------------------------------------------
file_prefix: insufficient space 30
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
18: nwpw
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured while trying to read or write to disk space
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:0:file_prefix: insufficient space:: 30
(rank:0 hostname:taub392 pid:32093):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Invalid argument
I have tried running in scratch as well as my home directory so disk space shouldn't be a problem, especially if I previously was able to run this input (and have cleaned up the output). Is there another error that can arise with NWChem which can give rise to this error, or should I take this up with the batch system administrator? Thanks.
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Edited On 1:32:09 PM PDT - Wed, Nov 2nd 2011 by Davis68
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