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Date: Mon, 13 Mar 2006 15:30:06 +0100
From: =?ISO-8859-1?Q?Lat=E9vi_Max_LAWSON_DAKU?= <max.lawson@unige.ch>
Subject: Re: [NWCHEM] TCE module + CCSD calculations : problem with memory
 allocation
In-reply-to: <42C7E766869C42408F0360B7BF0CBD9B0256D449@pnlmse27.pnl.gov>
To: "Kowalski, Karol" <karol.kowalski@pnl.gov>
Cc: nwchem-users@emsl.pnl.gov
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Dear Karol,

Many thanks for your valuable hints. I will proceed according
to them and will let you how this works.

All the best,
Max

Kowalski, Karol wrote:

>Dear Max,
>I guess the source of your problem is twofold:
>
>(1) you are storing large matrix with two-electron integrals on glob=
al=20
>    array using in-core algorithm. If you have 12 CPUs it's better f=
or=20
>    this calculation to switch to other I/O algorithm - for example =
the one=20
>    which uses the replicated files. In order to do so please add to=
 your tce=20
>    group in the input file the following directive:
>    io replicated
>
>(2) From your output I have noticed that the tilesize is exceedingly=
 large=20
>    (on the order of 100). Please use tilesize equal 15 or 20 instea=
d. You
>    can define the size of tile by putting:
>    tilesize 15
>
>Good luck,
>Karol
>
>
>-----Original Message-----
>From: Lat=E9vi Max LAWSON DAKU [mailto:max.lawson@unige.ch]=20
>Sent: Friday, March 10, 2006 1:26 AM
>To: Kowalski, Karol
>Subject: Re: [NWCHEM] TCE module + CCSD calculations : problem with =
memory allocation
>
>Dear Karol,
>
>Good morning.
>
>Here is the output file; it also includes the input file.
>Please feel free to contact for any further question.
>
>Best regards,
>Max
>
>Kowalski, Karol wrote:
>
> =20
>
>>Hello,
>>Would you please send me your input/output files.
>>Karol
>>
>>
>>
>>-----Original Message-----
>>From: owner-nwchem-developers@emsl.pnl.gov=20
>>[mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Lat=E9vi=
 Max=20
>>LAWSON DAKU
>>Sent: Thursday, March 09, 2006 1:28 AM
>>To: nwchem-users@emsl.pnl.gov
>>Subject: [NWCHEM] TCE module + CCSD calculations : problem with mem=
ory=20
>>allocation
>>
>>Dear NWChem users,
>>
>>While trying to carry out CCSD calculations with the TCE module, I =
noticed that the dimension of the memory (RAM or HD) being requested =
is negative. See example below.
>>
>>   ...
>>   Fock matrix recomputed
>>   1-e file size =3D 56169
>>   1-e file name =3D /user/scratch/lawson
>>   Cpu & wall time / sec 47.9 57.6
>>
>>   2-e (intermediate) file size =3D -141563493
>>   2-e (intermediate) file name =3D /user/scratch/lawson
>>   ...
>>
>>I guess this has to do with the size of the requested memory being =
larger than the maximum value allowed for integers of the integer typ=
e used ?! Anyway, with the default IO scheme (GA), this makes the cal=
culations abort at the very begining.
>>Using the SF schem things seem to run smoothly, (is it safe to do s=
o=20
>>?), but after some time, the calculations stop with
>>
>>   ...
>>   put_block: sf problem 1
>>
>>  =20
>>-------------------------------------------------------------------=
---
>>--
>>
>>   ----------------------------------------------------------------=
--------
>>   current input line :
>>   0:
>>
>>  =20
>>-------------------------------------------------------------------=
---
>>--
>>
>>   ----------------------------------------------------------------=
--------
>>   An error occured while trying to read or write to disk space
>>
>>   ----------------------------------------------------------------=
--------
>>   For more information see the NWChem manual at
>>   http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
>>
>>
>>   For further details see manual section:
>>
>>
>>
>>   6:6:put_block: sf problem:: 1
>>
>>   Killed
>>   Killed
>>   Killed
>>   Killed
>>   ...
>>
>>Is there a way to perform such calculations ? Thanks.
>>
>>Best regards,
>>LMLD
>>
>>
>>--
>>***********************************************
>>Latevi Max LAWSON DAKU
>>Departement de chimie physique
>>Universite de Geneve - Sciences II
>>30, quai Ernest-Ansermet
>>CH-1211 Geneve 4
>>Switzerland
>>
>>Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
>>***********************************************
>>
>>
>>
>>
>>=20
>>
>>   =20
>>
>
>--
>***********************************************
>Latevi Max LAWSON DAKU
>Departement de chimie physique
>Universite de Geneve - Sciences II
>30, quai Ernest-Ansermet
>CH-1211 Geneve 4
>Switzerland=20
>
>Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
>***********************************************
>
>
>
> =20
>

--=20
***********************************************
Latevi Max LAWSON DAKU
Departement de chimie physique=20
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet =20
CH-1211 Geneve 4=20
Switzerland=20

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***********************************************

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<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
  <meta content=3D"text/html;charset=3DISO-8859-1" http-equiv=3D"Cont=
ent-Type">
  <title></title>
</head>
<body bgcolor=3D"#ffffff" text=3D"#000000">
Dear Karol, <br>
<br>
Many thanks for your valuable hints. I will proceed according <br>
to them and will let you how this works. <br>
<br>
All the best,<br>
Max<br>
<br>
<br>
Kowalski, Karol wrote:
<blockquote
 cite=3D"mid42C7E766869C42408F0360B7BF0CBD9B0256D449@pnlmse27.pnl.gov=
"
 type=3D"cite">
  <pre wrap=3D"">Dear Max,
I guess the source of your problem is twofold:

(1) you are storing large matrix with two-electron integrals on globa=
l=20
    array using in-core algorithm. If you have 12 CPUs it's better fo=
r=20
    this calculation to switch to other I/O algorithm - for example t=
he one=20
    which uses the replicated files. In order to do so please add to =
your tce=20
    group in the input file the following directive:
    io replicated

(2) From your output I have noticed that the tilesize is exceedingly =
large=20
    (on the order of 100). Please use tilesize equal 15 or 20 instead=
. You
    can define the size of tile by putting:
    tilesize 15

Good luck,
Karol

-----Original Message-----
=46rom: Lat&eacute;vi Max LAWSON DAKU [<a class=3D"moz-txt-link-freet=
ext" href=3D"mailto:max.lawson@unige.ch">mailto:max.lawson@unige.ch</=
a>]=20
Sent: Friday, March 10, 2006 1:26 AM
To: Kowalski, Karol
Subject: Re: [NWCHEM] TCE module + CCSD calculations : problem with m=
emory allocation

Dear Karol,

Good morning.

Here is the output file; it also includes the input file.
Please feel free to contact for any further question.

Best regards,
Max

Kowalski, Karol wrote:

  </pre>
  <blockquote type=3D"cite">
    <pre wrap=3D"">Hello,
Would you please send me your input/output files.
Karol

-----Original Message-----
=46rom: <a class=3D"moz-txt-link-abbreviated" href=3D"mailto:owner-nw=
chem-developers@emsl.pnl.gov">owner-nwchem-developers@emsl.pnl.gov</a=
>=20
[<a class=3D"moz-txt-link-freetext" href=3D"mailto:owner-nwchem-devel=
opers@emsl.pnl.gov">mailto:owner-nwchem-developers@emsl.pnl.gov</a>] =
On Behalf Of Lat&eacute;vi Max=20
LAWSON DAKU
Sent: Thursday, March 09, 2006 1:28 AM
To: <a class=3D"moz-txt-link-abbreviated" href=3D"mailto:nwchem-users=
@emsl.pnl.gov">nwchem-users@emsl.pnl.gov</a>
Subject: [NWCHEM] TCE module + CCSD calculations : problem with memor=
y=20
allocation

Dear NWChem users,

While trying to carry out CCSD calculations with the TCE module, I no=
ticed that the dimension of the memory (RAM or HD) being requested is=
 negative. See example below.

   ...
   Fock matrix recomputed
   1-e file size =3D 56169
   1-e file name =3D /user/scratch/lawson
   Cpu &amp; wall time / sec 47.9 57.6

   2-e (intermediate) file size =3D -141563493
   2-e (intermediate) file name =3D /user/scratch/lawson
   ...

I guess this has to do with the size of the requested memory being la=
rger than the maximum value allowed for integers of the integer type =
used ?! Anyway, with the default IO scheme (GA), this makes the calcu=
lations abort at the very begining.
Using the SF schem things seem to run smoothly, (is it safe to do so=
=20
?), but after some time, the calculations stop with

   ...
   put_block: sf problem 1

  =20
---------------------------------------------------------------------=
-
--

   ------------------------------------------------------------------=
------
   current input line :
   0:

  =20
---------------------------------------------------------------------=
-
--

   ------------------------------------------------------------------=
------
   An error occured while trying to read or write to disk space

   ------------------------------------------------------------------=
------
   For more information see the NWChem manual at
   <a class=3D"moz-txt-link-freetext" href=3D"http://www.emsl.pnl.gov=
/docs/nwchem/nwchem.html">http://www.emsl.pnl.gov/docs/nwchem/nwchem.=
html</a>

   For further details see manual section:

   6:6:put_block: sf problem:: 1

   Killed
   Killed
   Killed
   Killed
   ...

Is there a way to perform such calculations ? Thanks.

Best regards,
LMLD

--
***********************************************
Latevi Max LAWSON DAKU
Departement de chimie physique
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet
CH-1211 Geneve 4
Switzerland

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***********************************************

=20

    </pre>
  </blockquote>
  <pre wrap=3D""><!---->
--
***********************************************
Latevi Max LAWSON DAKU
Departement de chimie physique
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet
CH-1211 Geneve 4
Switzerland=20

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***********************************************

  </pre>
</blockquote>
<br>
<pre class=3D"moz-signature" cols=3D"72">--=20
***********************************************
Latevi Max LAWSON DAKU
Departement de chimie physique=20
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet =20
CH-1211 Geneve 4=20
Switzerland=20

Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***********************************************
</pre>
</body>
</html>

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