From NWChem
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Posts 11
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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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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 331
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| 3:23:36 PM PDT - Wed, Nov 2nd 2011 |
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This is not a lack of physical space. This is due to the fact that in the plane wave code the lenght of a file name cannot be more than 30 characters. This file name is constructed from either the name you give in the nwpw block (which you didn't) or from the name given to the job in the start line. It then has to append .movecs. You can do the count on uo2no22-pspw-geom-pbe0-18 plus .movecs and you can see you exceed 30 characters.
Quick fix, shorten the name of the start line.
We'll address this in the upcoming release.
Bert
Quote:Davis68 Nov 2nd 8:16 pmI 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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Clicked A Few Times
Threads 6
Posts 11
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| 4:36:32 AM PDT - Thu, Nov 3rd 2011 |
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| Yes, that seems to have done the trick. Thanks a lot---I've been messing around with this one for a couple of days.
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