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Subject: RE: [NWCHEM] problem completing ccsd(t) 
Date: Wed, 27 Jun 2007 10:00:29 -0700
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Thread-Topic: [NWCHEM] problem completing ccsd(t) 
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From: "Kowalski, Karol" <karol.kowalski@pnl.gov>
To: "kiran boggavarapu" <kiran_boggavarapu@yahoo.com>,
        <nwchem-users@emsl.pnl.gov>
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Dear Kiran,
Please change the "tilesize" setting. With tilesize 
equal 25 the local memory requirement (on each CPU) 
runs into 2GB (the code allocates locally files on the 
size of (tilesize**6)). Replacing "tilesize 25" by
"tilesize 15" should help.
Karol


-----Original Message-----
From: owner-nwchem-developers@emsl.pnl.gov
[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of kiran
boggavarapu
Sent: Wednesday, June 27, 2007 9:51 AM
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] problem completing ccsd(t) 

Dear users,

I am running mid size ccsd(t) open shell single point calculation (input
attached).  I am getting following errors.
createfile: ga problem        1 
---
part of my input looks like this
CHARGE -1

GEOMETRY
Al                    -0.977168    2.274889   
1.401926
Al                    -0.977168   -0.374826   
2.276333
Al                    -2.454988    0.371026   
0.000000
Al                    -0.994397   -2.010679   
0.000000
Al                     1.417367   -1.575045   
1.405435
Al                    -0.977168   -0.374826  
-2.276333
Al                     1.417367   -1.575045  
-1.405435
Al                     2.888230    0.334771   
0.000000
Al                     1.400989    2.682705   
0.000000
Al                    -0.977168    2.274889  
-1.401926
Al                     1.412434    1.074916   
2.275468
Al                     1.412434    1.074916  
-2.275468
Al                     0.218799    0.343421   
0.000000
 O                    -1.622841   -3.746959   
0.000000
 O                    -2.942701   -3.599845   
0.000000
END

BASIS
* library "Ahlrichs TZV"
* library "Ahlrichs Polarization"
END


SCF
uhf
triplet
MAXITER 200
END

TCE
CCSD(T)
FREEZE CORE ATOMIC
io ga_eaf
TILESIZE 25
END
 
TASK TCE ENERGY
----
I have used various various IO related options each one giving different
errors.
For example,'io eaf'  gave the following
sf_test failed        3

For IO scheme "I/O scheme : GA/EAF Replicated Algorithm"
i got this " createfile: ga problem        1"

---
The memory is 4 GB
  Memory Information
            ------------------
          Available GA space size is    4499770158
doubles
          Available MA space size is     281202417
doubles
--
Can anyone help to get this job done.

thanks
Kiran



       
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