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Message-ID: <45D34484.70705@fhi-berlin.mpg.de>
Date: Wed, 14 Feb 2007 18:19:00 +0100
From: Biswajit <santra@fhi-berlin.mpg.de>
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To: "DeJong, Wibe A" <Wibe.DeJong@pnl.gov>, nwchem-users@emsl.pnl.gov
Subject: Re: [NWCHEM] armci_set_mem_offset
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This is my input ..

echo

start 5.pv5z

geometry
H       -0.529816    2.994886    0.541318
H        2.501461    1.351816   -0.848648
H        2.040875   -1.957788    0.926819
H       -1.158840   -2.526051   -1.014124
H       -2.852594    0.255615    0.878636
H        0.376640    1.896347   -0.057192
H        1.927974    0.219250    0.027156
H        0.808680   -1.771042    0.012699
H       -1.427260   -1.316340   -0.091967
H       -1.726770    0.952009    0.079941
O       -0.547067    2.234490   -0.045219
O        1.962402    1.197646   -0.068232
O        1.745944   -1.498981    0.135976
O       -0.873043   -2.122913   -0.190130
O       -2.311186    0.162150    0.090668
end

scf
 semidirect memsize 0 filesize 1953125000
 maxiter 150
 thresh 1.0e-10
 tol2e 1.0e-12
end

title "water pentamer in AUG-CC-PV5Z by MP2"
basis spherical
 O  library aug-cc-pv5z
 H  library aug-cc-pv5z
end

mp2
 tight
 freeze core 5
end

set tolguess 1e-8
task mp2

I didnt specify the memory explicitly , in fact with the same size 
system , with DFT  I didnt use explicit memory specification , and job 
finished successfully.  In my knowledge (little complicated for me), the 
processors I am running, have  4 GB each processors, I used 64 
processors for that job. Total available disk space  ~ 2  TB .
Does these sound alright ?

Thanks again,
Biswajit

DeJong, Wibe A wrote:
> How much memory did you specify in the input? 
>
> How much memory do you have per processor on the system?
>
> Thanks,
>
> Bert
>
>
> -----Original Message-----
> From: owner-nwchem-developers@emsl.pnl.gov
> [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Biswajit
> Sent: Wednesday, February 14, 2007 2:20 AM
> Cc: nwchem-users@emsl.pnl.gov
> Subject: [NWCHEM] armci_set_mem_offset
>
> Hello,
> I calculation   MP2 /aug-cc-pv5z   ..  I got this warning    on the MP2 
> semidirect module.
> The calculation was done successfully. But  if any body knows how to
> take care of this and to get rid of this in my further calculation . I
> thought may be it slowing down the process.
> The description of memory I use  in  SCF scf  semidirect memsize 0
> filesize 1953125000  maxiter 150  thresh 1.0e-10  tol2e 1.0e-12 end I am
> running in 64  processors, which gives me total 1 TB filesize space.
>
>   
>>  Semi-direct pass number   1 of   1  for RHF alpha+beta  at
>>     
> 210690.2s
>   
>> 1: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000
>> 33: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000
>> 9: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000
>> 17: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000
>> 25: WARNING:armci_set_mem_offset: offset changed 0 to -268435456000
>> Node 0 wrote   2774.4 Mb in      2.0 s     Agg I/O rate: 88459.4 Mb/s
>>  Done moints_semi at   241881.2s
>>     
> Thanks in advance ,
> Biswajit
>