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Subject: RE: [NWCHEM]Failed TCE
Date: Mon, 26 Mar 2007 11:26:10 -0700
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From: "Kowalski, Karol" <karol.kowalski@pnl.gov>
To: <lyan1@cct.lsu.edu>, <nwchem-users@emsl.pnl.gov>
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Hi Le, 
would you please send me you input/output files.
(both for water and the system you are working on).
Thanks,
Karol
 

-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov
[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of
lyan1@cct.lsu.edu
Sent: Monday, March 26, 2007 11:03 AM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM]Failed TCE

Hi,

I have been running into errors when trying to make NWChem run with the
following input on a IBM p575 cluster running AIX 5.3:

*********************************************************************
scf
  rohf
  doublet
end

tce
  scf
  ccsd
  io ga
  2eorb
end

task tce optimize freq
*********************************************************************

The error message for the master process is:

*********************************************************************
0:allocate: failed to attach to shared region id=: 1048580
   0:ARMCI aborting 1048580(100004)
*********************************************************************

After replacing "io ga" with "io replicated", I got:

*********************************************************************
  put_block: eaf problem        2
------------------------------------------------------------------------

------------------------------------------------------------------------
   current input line :
      0:
------------------------------------------------------------------------
------------------------------------------------------------------------
  An error occured while trying to read or write to disk space
------------------------------------------------------------------------
*********************************************************************

However, everything worked fine with a simpler task for H2O.

*********************************************************************
scf
  rhf
  singlet
end

tce
  scf
  ccsd
  io ga
end

task tce optimize
*********************************************************************

I did find a "The process file table is full" error message while using
the "io ga" input, so it could be that the number of opened file
descriptors reached its limit, which is currently 4096 per user on our
system. But increasing it to 8192 didn't solve the problem. Could you
shed some light on this problem? NWChem was compiled with TARGET=LAPI
and USEMPI=y on the same platform that the code ran.

Thank you very much.

Best regards,

Le