From NWChem
Viewed 822 times, With a total of 3 Posts
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| 10:54:12 AM PDT - Mon, Aug 8th 2011 |
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While running the NWCHEM i am getting the following error
can somebody help me to fix this
* 0: pre_mkfrg failed 9999
**********
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:0::: 9999
(rank:0 hostname:dynamo.iprt.iastate.edu pid:30714):ARMCI DASSERT fail. ../../ga-5-0/armci/src/armci.c:ARMCI_Error():276 cond:0
0: ARMCI aborting 9999 (0x270f).
0: ARMCI aborting 9999 (0x270f).
system error message: Invalid argument
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 5
Posts 575
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| 5:26:50 PM PDT - Mon, Aug 8th 2011 |
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Can you provide an input deck.
Bert
Quote:Ssk87 Aug 8th 5:54 pmWhile running the NWCHEM i am getting the following error
can somebody help me to fix this
* 0: pre_mkfrg failed 9999
**********
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:0::: 9999
(rank:0 hostname:dynamo.iprt.iastate.edu pid:30714):ARMCI DASSERT fail. ../../ga-5-0/armci/src/armci.c:ARMCI_Error():276 cond:0
0: ARMCI aborting 9999 (0x270f).
0: ARMCI aborting 9999 (0x270f).
system error message: Invalid argument |
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Clicked A Few Times
Threads 2
Posts 5
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| 1:44:34 PM PDT - Tue, Aug 9th 2011 |
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My input deck
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My input deck used for running NWCHEM
memory heap 2 mb stack 1024 mb global 24 mb
start job
prepare
system mache_md
end
task prepare
md
system mache_md
equil 0 data 10
isotherm 298.15 trelax 0.1 0.1
isobar
record rest 0
pme grid 96 order 4
end
task md dynamics
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 5
Posts 575
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| 3:21:02 PM PDT - Fri, Aug 19th 2011 |
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And your PDB or other starting files? I want to try and reproduce the problem with your input data.
Thanks,
Bert (bert.dejong@pnnl.gov)
Quote:Ssk87 Aug 9th 8:44 pmMy input deck used for running NWCHEM
memory heap 2 mb stack 1024 mb global 24 mb
start job
prepare
system mache_md
end
task prepare
md
system mache_md
equil 0 data 10
isotherm 298.15 trelax 0.1 0.1
isobar
record rest 0
pme grid 96 order 4
end
task md dynamics |
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