From owner-chemistry@ccl.net Wed Feb 16 08:13:00 2011
From: "Alcides Simao alsimao ~~ gmail.com" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL: Desktop computing
Message-Id: <-43954-110215141449-21784-4rueGL44kDMmBcaj4lb2XA-x-server.ccl.net>
X-Original-From: Alcides Simao <alsimao]^[gmail.com>
Content-Type: multipart/alternative; boundary=001636499889d4ffec049c56f973
Date: Tue, 15 Feb 2011 19:14:39 +0000
MIME-Version: 1.0


Sent to CCL by: Alcides Simao [alsimao-x-gmail.com]
--001636499889d4ffec049c56f973
Content-Type: text/plain; charset=ISO-8859-1

IMHO, although that is quite a short amount of money, if you can assemble
things yourself (as I often do), you can arrange yourself a decent computer.

1sd - Power Supply - The most important and many times neglected machinery
of a computer. It's pointless to build a Goliath machine if it can't be
powered adequatly. My machines use 580W power supplies. Expensive, yes, but
very important. The more power, the more stuff you can put in your pc and,
also, extra power means that, when a computer is doing some massive
calculations, the juice is always flowing. The only backdraw is the
electricity company bill ;)

2st - CPU power - CPU are getting more and more processing power via cores.
So, the more core you have, the great it is. a iCore7 would be a great deal.
Also, it is easier to implement the code in the computer.

3rd - Motherboard - a decent and durable motherboard which fits your
purposes. Asus motherboards are very good, and I also recomend Gigabyte.
Remember to take into account room for future expansion (say, two more SATA
devices?)

4th - RAM - Self-explanatory, and related to motherboard. The more the
better, but BEWARE of the limit that your motherboard can sustain. anything
below or equal to 4 GB, nowadays, is garbage (at least, is garbage if you
have top notch everything and few RAM.

5th - Discs - High RPM means that data is written/read faster. However, it
may also mean that the disc may fail sooner then expected. 5400 rpm suffice
very well (at least for me)

6th - GPU - Ok, here you have an option. If you buy something like a Nvidia
GTX 280, or higher (although older models have cuda support, they fail to
work with FIREFLY. BEWARE! ATi's still do not support CUDA, so if you think
that buying an ATI will enable you to run FIREFLY, you are mistaken), you
can use GPU-enhanced calculations (see PCGAMESS/FIREFLY homepage for more
info), which is a great boost. Else, you can buy yourself something cheap.

Lastly, remember also that a 32-bit operative system renders even a top
machine useless nowadays, since it will effectively diminuish the amount of
RAM you use - to 3 or 4 GB - among others things.

Best,

Alcides

--001636499889d4ffec049c56f973
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

IMHO, although that is quite a short amount of money, if you can assemble t=
hings yourself (as I often do), you can arrange yourself a decent computer.=
<br><br>1sd - Power Supply - The most important and many times neglected ma=
chinery of a computer. It&#39;s pointless to build a Goliath machine if it =
can&#39;t be powered adequatly. My machines use 580W power supplies. Expens=
ive, yes, but very important. The more power, the more stuff you can put in=
 your pc and, also, extra power means that, when a computer is doing some m=
assive calculations, the juice is always flowing. The only backdraw is the =
electricity company bill ;)<br>
<br>2st - CPU power - CPU are getting more and more processing power via co=
res. So, the more core you have, the great it is. a iCore7 would be a great=
 deal. Also, it is easier to implement the code in the computer.<br><br>
3rd - Motherboard - a decent and durable motherboard which fits your purpos=
es. Asus motherboards are very good, and I also recomend Gigabyte. Remember=
 to take into account room for future expansion (say, two more SATA devices=
?)<br>
<br>4th - RAM - Self-explanatory, and related to motherboard. The more the =
better, but BEWARE of the limit that your motherboard can sustain. anything=
 below or equal to 4 GB, nowadays, is garbage (at least, is garbage if you =
have top notch everything and few RAM.<br>
<br>5th - Discs - High RPM means that data is written/read faster. However,=
 it may also mean that the disc may fail sooner then expected. 5400 rpm suf=
fice very well (at least for me)<br><br>6th - GPU - Ok, here you have an op=
tion. If you buy something like a Nvidia GTX 280, or higher (although older=
 models have cuda support, they fail to work with FIREFLY. BEWARE! ATi&#39;=
s still do not support CUDA, so if you think that buying an ATI will enable=
 you to run FIREFLY, you are mistaken), you can use GPU-enhanced calculatio=
ns (see PCGAMESS/FIREFLY homepage for more info), which is a great boost. E=
lse, you can buy yourself something cheap.<br>
<br>Lastly, remember also that a 32-bit operative system renders even a top=
 machine useless nowadays, since it will effectively diminuish the amount o=
f RAM you use - to 3 or 4 GB - among others things.<br><br>Best,<br><br>
Alcides<br>

--001636499889d4ffec049c56f973--


From owner-chemistry@ccl.net Wed Feb 16 08:48:00 2011
From: "Jerome Kieffer jerome.Kieffer~!~terre-adelie.org" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: Desktop computing
Message-Id: <-43955-110215154849-31973-ABF2GAhZuZHbPu87plEQGA-,-server.ccl.net>
X-Original-From: Jerome Kieffer <jerome.Kieffer=terre-adelie.org>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=UTF-8
Date: Tue, 15 Feb 2011 21:48:32 +0100
Mime-Version: 1.0


Sent to CCL by: Jerome Kieffer [jerome.Kieffer+/-terre-adelie.org]
On Tue, 15 Feb 2011 17:44:36 +0000
"P.D.Jarowski]![surrey.ac.uk" <owner-chemistry*_*ccl.net> wrote:

> Hi all,
> 
> I am interested in buying a desktop pc to run redhat on as a dedicated computational chemistry machine for my office. I will be running vb2000, molpro09 and gamess. I would love to hear your suggestions for specs that I will need to perform fairly robust ab initio calculations. I want to spend about 1000 USD, thats the catch!!! Any help would be greatly appreciated.

I bought recently a core i7 "sandy bridge" from Intel and this CPU is
amazing (runs at 3.7GHz without overclocking).
Pay attention: all motherboards supporting it are currently buggy (on
the SATA 3G ports) but newer ones are coming in a couple of month.

CPU + motherboard + 8G of Ram costs below 500€... go for 16GB of RAM
for heavy quantum chemistry. 

Hope this helps.
-- 
Jérôme KIEFFER  
http://www.terre-adelie.org


From owner-chemistry@ccl.net Wed Feb 16 09:23:00 2011
From: "Mohsen Lashgari Lashgari*iasbs.ac.ir" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL:G: G09 bug; Small interatomic distances encountered; l202
Message-Id: <-43956-110216034556-20637-7Z8Unu67elR0eX/wrmpP6w##server.ccl.net>
X-Original-From: "Mohsen  Lashgari" <Lashgari]-[iasbs.ac.ir>
Date: Wed, 16 Feb 2011 03:45:53 -0500


Sent to CCL by: "Mohsen  Lashgari" [Lashgari-#-iasbs.ac.ir]
Dear all,

Using G03 (Gaussian 2003), we can carry out B3LYP/LANL2DZ calculation on the following input:

Pd       0    0.000000    0.000000    0.117043
H        0        0.000000    0.000000    0.382957

However, G09 can not do that; the following error message is printed:

" Small interatomic distances encountered:
     2    1 2.66D-01
 Atoms too close." (error l202)

Would you please share me your experience and tell me how I can overcome this problem via G09!

Thanks in advance.


M. Lashgari (PhD)
Chemistry Department
Institute for Advanced Studies in Basic Sciences (IASBS)
P.O. Box 45195-1159
Zanjan, IRAN
Phone: +98 241 4153205
Fax: +98 241 4153232


From owner-chemistry@ccl.net Wed Feb 16 10:12:00 2011
From: "RD Miles rdmsgl-$-gmail.com" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: Desktop computing
Message-Id: <-43957-110216093923-18979-4zD1IvDnHVA7hXWtGT4Xhw]-[server.ccl.net>
X-Original-From: RD Miles <rdmsgl(a)gmail.com>
Content-Type: multipart/alternative; boundary=0015175cddecde51b0049c673ed5
Date: Wed, 16 Feb 2011 09:38:47 -0500
MIME-Version: 1.0


Sent to CCL by: RD Miles [rdmsgl|,|gmail.com]
--0015175cddecde51b0049c673ed5
Content-Type: text/plain; charset=ISO-8859-1

Depending on the available memory and methods you use, disk I/O can be a
limiting factor, so increasing your disk access speeds may be important,
though expensive. I have found this to be particularly true when running
multiple CCSD calculations simultaneously. It is not a concern when running
DFT or HF calculations.

- Randy

On Tue, Feb 15, 2011 at 2:14 PM, Alcides Simao alsimao ~~ gmail.com <
owner-chemistry=-=ccl.net> wrote:

> 5th - Discs - High RPM means that data is written/read faster. However, it
> may also mean that the disc may fail sooner then expected. 5400 rpm suffice
> very well (at least for me)
>

--0015175cddecde51b0049c673ed5
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Depending on the available memory and methods you use, disk I/O can be a li=
miting factor, so increasing your disk access speeds may be important, thou=
gh expensive. I have found this to be particularly true when running multip=
le CCSD calculations simultaneously. It is not a concern when running DFT o=
r HF calculations.<div>

<br><div><span style=3D"border-collapse:collapse;font-family:arial, sans-se=
rif;font-size:13px"><div><span style=3D"border-collapse:collapse;font-famil=
y:arial, sans-serif;font-size:13px">- Randy</span></div><div><br></div></sp=
an><div class=3D"gmail_quote">

On Tue, Feb 15, 2011 at 2:14 PM, Alcides Simao alsimao ~~ <a href=3D"http:/=
/gmail.com">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-che=
mistry=-=ccl.net">owner-chemistry=-=ccl.net</a>&gt;</span> wrote:<br><blockquot=
e class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px #ccc sol=
id;padding-left:1ex;">

<div id=3D":z0">5th - Discs - High RPM means that data is written/read fast=
er. However, it may also mean that the disc may fail sooner then expected. =
5400 rpm suffice very well (at least for me)<br></div></blockquote></div>

<br></div></div>

--0015175cddecde51b0049c673ed5--


From owner-chemistry@ccl.net Wed Feb 16 10:47:00 2011
From: "John McKelvey jmmckel(_)gmail.com" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL: Installing INTEL MKL libraries
Message-Id: <-43958-110216102427-406-FqCPfZB23ZySwGnzasRVgg],[server.ccl.net>
X-Original-From: John McKelvey <jmmckel * gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Wed, 16 Feb 2011 10:24:11 -0500
MIME-Version: 1.0


Sent to CCL by: John McKelvey [jmmckel-,-gmail.com]
CCLers,

I have downloaded the latest INTEL64  MKL files and have installed.  I
am not clear on how to make the LAPACK libraries.  I would appreciate
any assistance.

Many thanks in advance.

Best regards,
John

-- 
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel^^gmail.com


From owner-chemistry@ccl.net Wed Feb 16 12:06:00 2011
From: "Daniel Jana dfjana!A!gmail.com" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: Desktop computing
Message-Id: <-43959-110216111721-2824-NHZa6DBUD/lP5juGy8wXIg%%server.ccl.net>
X-Original-From: Daniel Jana <dfjana(_)gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Date: Wed, 16 Feb 2011 17:17:14 +0100
MIME-Version: 1.0


Sent to CCL by: Daniel Jana [dfjana]*[gmail.com]
Just two comments on what was told before:

On 15 February 2011 20:14, Alcides Simao alsimao ~~ gmail.com
<owner-chemistry{}ccl.net> wrote:
> 5th - Discs - High RPM means that data is written/read faster. However, it
> may also mean that the disc may fail sooner then expected. 5400 rpm suffice
> very well (at least for me)

There will be at best anecdotal evidence for this. I've never heard of
this "higher rpm = sooner death" thingy. In fact 10 kRPM and 15 kRPM
are offered on the enterprise segment and I'd suspect these are not
customers willing to have broken hardware...
The typical 3.5'' HDD works at 7200 RPM and is able to do so
continuously for a long period without problems. Disks at 5400 RPM are
common on laptops, because they trade performance for lower power
consumption hence higher battery life. The 5400 RPM disks on the 3.5''
size are actually more expensive than the 7200 RPM ones (I checked one
or two, this is not based on an extensive search) because they are
offered as eco-friendly solutions and so on.

Go 7200 RPM and if you can afford, actually get two drives and use a
RAID0 solution (which writes the data in the two disks [half in each])
which leads to a better performance. As mentioned by someone else,
depending on what you do I/O may very well be the bottleneck of your
system.

On 15 February 2011 21:48, Jerome Kieffer
jerome.Kieffer~!~terre-adelie.org <owner-chemistry{}ccl.net> wrote:
> I bought recently a core i7 "sandy bridge" from Intel and this CPU is
> amazing (runs at 3.7GHz without overclocking).
> Pay attention: all motherboards supporting it are currently buggy (on
> the SATA 3G ports) but newer ones are coming in a couple of month.

This information is totally correct but one thing should perhaps be
clarified to avoid chaos and desperation. These motherboards have two
SATA 6G connectors which can be used without problems. While there
will be a performance penalty on the SATA 3G ports with continuous
use, the 6G ports are perfectly fine and if you only need these the
system is not going to fail (although contacting the vendor and having
the motherboard replaced may be a good idea).

On a side note, think of a backup solution. One typically does not
consider it until it's needed... get a decent solution (whatever that
means on your case) and make a backup system that works automatically.
Depending on the final user to do backups is half way to a disaster
:-)

Best of luck,
Daniel


From owner-chemistry@ccl.net Wed Feb 16 12:41:01 2011
From: "Alcides Simao alsimao ~~ gmail.com" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL: Desktop computing
Message-Id: <-43960-110216110102-17737-kiEfkebHFd61QOx/G0NPzQ ~ server.ccl.net>
X-Original-From: Alcides Simao <alsimao^gmail.com>
Content-Type: multipart/alternative; boundary=0016e6d58a4bc49b4a049c68620d
Date: Wed, 16 Feb 2011 16:00:54 +0000
MIME-Version: 1.0


Sent to CCL by: Alcides Simao [alsimao(~)gmail.com]
--0016e6d58a4bc49b4a049c68620d
Content-Type: text/plain; charset=ISO-8859-1

Randy,

You are absolutely true. It is thus the norm to try to use direct
calculations to the extent possible to overcome such problems, since RAM can
be access quite faster than I/O device. My point here was more about
durability than super-high-performance.

-Alcides

--0016e6d58a4bc49b4a049c68620d
Content-Type: text/html; charset=ISO-8859-1
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Randy,<br><br>You are absolutely true. It is thus the norm to try to use di=
rect calculations to the extent possible to overcome such problems, since R=
AM can be access quite faster than I/O device. My point here was more about=
 durability than super-high-performance.<br>
<br>-Alcides<br>

--0016e6d58a4bc49b4a049c68620d--


From owner-chemistry@ccl.net Wed Feb 16 13:15:00 2011
From: "Guilherme Cordeiro guilhermecord%gmail.com" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL: COSMO-RS error
Message-Id: <-43961-110216125832-16512-GXd3g6YL4eMYhySJiD8v4Q#server.ccl.net>
X-Original-From: "Guilherme  Cordeiro" <guilhermecord++gmail.com>
Date: Wed, 16 Feb 2011 12:58:30 -0500


Sent to CCL by: "Guilherme  Cordeiro" [guilhermecord*gmail.com]
Dear Members,

I tried to compute a COSMO calculation by means of input:  
# B3LYP/6-31G(d,p) SCF=Tight SCRF(COSMORS) Test

The output brings an syntax error like:
 QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
 G(D,P) SCF=TIGHT SCRF(COSMORS) TEST     
                       '
 Last state="SCR2"
 TCursr=15968 LCursr=  34

I'd appreciate if anybody could tell me what is my mistake.
Thanks in advance.


From owner-chemistry@ccl.net Wed Feb 16 13:50:00 2011
From: "Marcel Swart marcel.swart++icrea.cat" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL: Results for popularity poll DFT2010
Message-Id: <-43962-110216132944-1564-9kIutPp3Myu4rg5PXvBREw]_[server.ccl.net>
X-Original-From: Marcel Swart <marcel.swart/./icrea.cat>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=utf-8
Date: Wed, 16 Feb 2011 19:30:01 +0100
Mime-Version: 1.0 (Apple Message framework v1082)


Sent to CCL by: Marcel Swart [marcel.swart]^[icrea.cat]

We have recently held the first of an annual online poll for favorite density functionals in order to obtain a popularity adapted consensus object (PACO), as announced in a previous entry.

This “consensus” PACO functional may serve as a measure of how well the computational chemistry community is doing if compared to state-of-the-art reference data. It will change over time and hopefully will result in gradual improvements. 

To track the performance of the PACO functionals, it is checked for a variety of diverse interactions: atomization energies of six representative molecules (AE6), barrier heights of hydrogen-transfer reactions (BH6), π-π stacking of anti-parallel cytosine dimer, spin-state splittings of FeFHOH and Ni(EDT)_2(2–), excitation energies (singlet, triplet) of CO, and hydrogen-bonding in four dimers (ammonia, water, formic acid, formamide). These small systems are studied using basis sets close to the basis set limit, and compared to either coupled cluster results or experimental data. 

A surprising result from the poll was that the widely-used B3LYP is in fact not the most popular density functional, but came only second after PBE0 (also known as PBE1PBE).

More information can be found in the news-item and the popularity poll webpage:
http://www.marcelswart.eu/dft-poll/index.html

===================================
dr. Marcel Swart

ICREA Research Professor at
Institut de Química Computacional
Universitat de Girona

Facultat de Ciències
Campus Montilivi
17071 Girona
Catalunya (Spain)

tel
+34-972-418861
fax
+34-972-418356
e-mail
marcel.swart(_)icrea.cat
marcel.swart(_)udg.edu
web
http://www.marcelswart.eu
===================================


From owner-chemistry@ccl.net Wed Feb 16 14:25:00 2011
From: "Close, David M. CLOSED]^[mail.etsu.edu" <owner-chemistry:+:server.ccl.net>
To: CCL
Subject: CCL:G: COSMO-RS error
Message-Id: <-43963-110216140219-10711-93jw1MxeicPF82hQyr6/0w:+:server.ccl.net>
X-Original-From: "Close, David M." <CLOSED]^[mail.etsu.edu>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="us-ascii"
Date: Wed, 16 Feb 2011 19:02:10 +0000
MIME-Version: 1.0


Sent to CCL by: "Close, David M." [CLOSED.:.mail.etsu.edu]
Guilherme:
  What program are you using?  Your input looks like Gaussian?  If so, this may be a problem.  I do not think G03 supports the COSMORS (or is it COSMO-RS?) keyword.  Notice that in your output file there is a mark directly under the C in COSMOS.  This is a clue that whatever program is reading this line is fussing at this keyword.
  Regards, Dave Close.

-----Original Message-----
> From: owner-chemistry+closed==etsu.edu*ccl.net [mailto:owner-chemistry+closed==etsu.edu*ccl.net] On Behalf Of Guilherme Cordeiro guilhermecord%gmail.com
Sent: Wednesday, February 16, 2011 12:59 PM
To: Close, David M.
Subject: CCL: COSMO-RS error


Sent to CCL by: "Guilherme  Cordeiro" [guilhermecord*gmail.com]
Dear Members,

I tried to compute a COSMO calculation by means of input:  
# B3LYP/6-31G(d,p) SCF=Tight SCRF(COSMORS) Test

The output brings an syntax error like:
 QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
 G(D,P) SCF=TIGHT SCRF(COSMORS) TEST     
                       '
 Last state="SCR2"
 TCursr=15968 LCursr=  34

I'd appreciate if anybody could tell me what is my mistake.
Thanks in advance.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Wed Feb 16 15:00:00 2011
From: "RD Miles rdmsgl..gmail.com" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: Desktop computing
Message-Id: <-43964-110216134323-15789-XF4pxY5lL6qDWJ/X00zYDw%server.ccl.net>
X-Original-From: RD Miles <rdmsgl]*[gmail.com>
Content-Type: multipart/alternative; boundary=0015175ca98a60dcdc049c6aa7ae
Date: Wed, 16 Feb 2011 13:42:45 -0500
MIME-Version: 1.0


Sent to CCL by: RD Miles [rdmsgl%%gmail.com]
--0015175ca98a60dcdc049c6aa7ae
Content-Type: text/plain; charset=ISO-8859-1

On Wed, Feb 16, 2011 at 11:17 AM, Daniel Jana dfjana!A!gmail.com <
owner-chemistry##ccl.net> wrote:

> Go 7200 RPM and if you can afford, actually get two drives and use a
> RAID0 solution (which writes the data in the two disks [half in each])
> which leads to a better performance. As mentioned by someone else,
> depending on what you do I/O may very well be the bottleneck of your
> system.
>

I can't comment on the durability of 5400 vs 7200, but I urge caution with a
RAID 0 solution for IO... if one disk crashes, the whole RAID array is lost,
and it doubles the probability of failure. It is a great solution for a
scratch disk, but I would hesitate to recommend it for anything else when a
VelociRaptor or an SSD are in the $100 range.

--0015175ca98a60dcdc049c6aa7ae
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<br><div class=3D"gmail_quote">On Wed, Feb 16, 2011 at 11:17 AM, Daniel Jan=
a dfjana!A!<a href=3D"http://gmail.com">gmail.com</a> <span dir=3D"ltr">&lt=
;<a href=3D"mailto:owner-chemistry##ccl.net">owner-chemistry##ccl.net</a>&gt;=
</span> wrote:<br>

<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex;"><div id=3D":17s">Go 7200 RPM and if you can=
 afford, actually get two drives and use a<br>
RAID0 solution (which writes the data in the two disks [half in each])<br>
which leads to a better performance. As mentioned by someone else,<br>
depending on what you do I/O may very well be the bottleneck of your<br>
system.<br></div></blockquote></div><br><div>I can&#39;t comment on the dur=
ability of 5400 vs 7200, but I urge caution with a RAID 0 solution for IO..=
. if one disk crashes, the whole RAID array is lost, and it doubles the pro=
bability of failure. It is a great solution for a scratch disk, but I would=
 hesitate to recommend it for anything else when a VelociRaptor or an SSD a=
re in the $100 range.</div>


--0015175ca98a60dcdc049c6aa7ae--


From owner-chemistry@ccl.net Wed Feb 16 15:35:01 2011
From: "Jim Kress ccl_nospam : kressworks.com" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL: Desktop computing
Message-Id: <-43965-110216125840-16693-A5aO49yzNR1jkDlX0mICEg(!)server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam_+_kressworks.com>
Content-Language: en-us
Content-Type: multipart/alternative;
	boundary="----=_NextPart_000_0016_01CBCDD9.370D31C0"
Date: Wed, 16 Feb 2011 12:58:31 -0500
MIME-Version: 1.0


Sent to CCL by: "Jim Kress" [ccl_nospam!=!kressworks.com]
This is a multi-part message in MIME format.

------=_NextPart_000_0016_01CBCDD9.370D31C0
Content-Type: text/plain;
	charset="us-ascii"
Content-Transfer-Encoding: 7bit

That's why most QM packages offer "direct" (in memory) calculation
capability.  You can also use a RAID 0 configuration for your data disks to
dramatically speed-up disk access.

 

Jim

 

> From: owner-chemistry+ccl_nospam==kressworks.com++ccl.net
[mailto:owner-chemistry+ccl_nospam==kressworks.com++ccl.net] On Behalf Of RD
Miles rdmsgl-$-gmail.com
Sent: Wednesday, February 16, 2011 9:39 AM
To: Kress, Jim 
Subject: CCL: Desktop computing

 

Depending on the available memory and methods you use, disk I/O can be a
limiting factor, so increasing your disk access speeds may be important,
though expensive. I have found this to be particularly true when running
multiple CCSD calculations simultaneously. It is not a concern when running
DFT or HF calculations.

 

- Randy

 

On Tue, Feb 15, 2011 at 2:14 PM, Alcides Simao alsimao ~~ gmail.com
<owner-chemistry*ccl.net> wrote:

5th - Discs - High RPM means that data is written/read faster. However, it
may also mean that the disc may fail sooner then expected. 5400 rpm suffice
very well (at least for me)

 


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vlink=3Dpurple><div class=3DWordSection1><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'>That&#8217;s why most QM packages offer &#8220;direct&#8221; (in =
memory) calculation capability.&nbsp; You can also use a RAID 0 =
configuration for your data disks to dramatically speed-up disk =
access.<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p>&nbsp;</o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'>Jim<o:p></o:p></span></p><p class=3DMsoNormal><span =
style=3D'font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497=
D'><o:p>&nbsp;</o:p></span></p><div =
style=3D'border:none;border-left:solid blue 1.5pt;padding:0in 0in 0in =
4.0pt'><div><div style=3D'border:none;border-top:solid #B5C4DF =
1.0pt;padding:3.0pt 0in 0in 0in'><p class=3DMsoNormal><b><span =
style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span>=
</b><span style=3D'font-size:10.0pt;font-family:"Tahoma","sans-serif"'> =
owner-chemistry+ccl_nospam=3D=3Dkressworks.com++ccl.net =
[mailto:owner-chemistry+ccl_nospam=3D=3Dkressworks.com++ccl.net] <b>On =
Behalf Of </b>RD Miles rdmsgl-$-gmail.com<br><b>Sent:</b> Wednesday, =
February 16, 2011 9:39 AM<br><b>To:</b> Kress, Jim =
<br><b>Subject:</b> CCL: Desktop =
computing<o:p></o:p></span></p></div></div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p><p class=3DMsoNormal>Depending on =
the available memory and methods you use, disk I/O can be a limiting =
factor, so increasing your disk access speeds may be important, though =
expensive. I have found this to be particularly true when running =
multiple CCSD calculations simultaneously. It is not a concern when =
running DFT or HF calculations.<o:p></o:p></p><div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p><div><div><p =
class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'>- =
Randy<o:p></o:p></span></p></div><div><p class=3DMsoNormal><span =
style=3D'font-size:10.0pt;font-family:"Arial","sans-serif"'><o:p>&nbsp;</=
o:p></span></p></div><div><p class=3DMsoNormal>On Tue, Feb 15, 2011 at =
2:14 PM, Alcides Simao alsimao ~~ <a =
href=3D"http://gmail.com">gmail.com</a> &lt;<a =
href=3D"mailto:owner-chemistry*ccl.net">owner-chemistry*ccl.net</a>&gt; =
wrote:<o:p></o:p></p><div id=3D":z0"><p class=3DMsoNormal>5th - Discs - =
High RPM means that data is written/read faster. However, it may also =
mean that the disc may fail sooner then expected. 5400 rpm suffice very =
well (at least for me)<o:p></o:p></p></div></div><p =
class=3DMsoNormal><o:p>&nbsp;</o:p></p></div></div></div></div></body></h=
tml>
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From owner-chemistry@ccl.net Wed Feb 16 17:35:00 2011
From: "Andreas Klamt klamt!A!cosmologic.de" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL:G: COSMO-RS error
Message-Id: <-43966-110216164741-924-3UE551MwkRUeIjB+TLQleQ!^!server.ccl.net>
X-Original-From: Andreas Klamt <klamt~!~cosmologic.de>
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Date: Wed, 16 Feb 2011 22:47:35 +0100
MIME-Version: 1.0


Sent to CCL by: Andreas Klamt [klamt]^[cosmologic.de]
Dear Guilherme,

Gaussian was never able to do a COSMO-RS calculation, i.e. a statistical 
thermodynamics based on the polarization charge densities from a COSMO 
calculation, as I invented it in 1995. For a while, in Gaussian 98 and 
Gaussian03 thre was a COSMO-RS keyword which triggered the printout of 
COSMO files ready for COSMO-RS post processing. Unfortunately Mike 
Frisch decided to remove that capability in 2006. If you have a copy of 
G03 earlier than that, you can use it to produce COSMO files, which are 
ready of COSMO-RS postprocessing by our COSMOtherm program. We still 
support such COSMO files.

Best regards

Andreas

Am 16.02.2011 18:58, schrieb Guilherme Cordeiro guilhermecord%gmail.com:
> Sent to CCL by: "Guilherme  Cordeiro" [guilhermecord*gmail.com]
> Dear Members,
>
> I tried to compute a COSMO calculation by means of input:
> # B3LYP/6-31G(d,p) SCF=Tight SCRF(COSMORS) Test
>
> The output brings an syntax error like:
>   QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
>   G(D,P) SCF=TIGHT SCRF(COSMORS) TEST
>                         '
>   Last state="SCR2"
>   TCursr=15968 LCursr=  34
>
> I'd appreciate if anybody could tell me what is my mistake.
> Thanks in advance.>
>
>


-- 
PD. Dr. Andreas Klamt
CEO / Gesch�ftsf�hrer
COSMOlogic GmbH&  Co. KG
Burscheider Strasse 515
D-51381 Leverkusen, Germany

phone  	+49-2171-731681
fax    	+49-2171-731689
e-mail 	klamt**cosmologic.de
web    	www.cosmologic.de

HRA 20653 Amtsgericht Koeln, GF: Dr. Andreas Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amtsgericht Koeln, GF: Dr. Andreas Klamt


From owner-chemistry@ccl.net Wed Feb 16 21:08:00 2011
From: "David Mannock dmannock*|*yahoo.com" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL:G: Newegg.com shopping cart: Total cost $1500 US
Message-Id: <-43967-110216204548-29469-f7pAhTN6qYC52uv+MfeQCg{:}server.ccl.net>
X-Original-From: David Mannock <dmannock^yahoo.com>
Content-Type: multipart/alternative; boundary="0-1135861196-1297907139=:41527"
Date: Wed, 16 Feb 2011 17:45:39 -0800 (PST)
MIME-Version: 1.0


Sent to CCL by: David Mannock [dmannock-#-yahoo.com]
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Hi! Heres my 2 cents worth. A year ago, I put a dual socket QC AMD opteron 2376, 
Supermicro mobo with case, DVD-RW and 2 x 32 MB 7200rpm 1TB drives with 8GB 
(2x4GB) economy ECC reg RAM, 600w '80' PS and 2 nice Dynatron fans for just 
under $1500 Cdn. This was an early CPU of the 2300 series and I got a good deal 
at $200/cpu, but the beauty of AMD mobos is the upgrade path (may need a new 
bios chip $20 at Biosman). Supermicro boards are very good! My CPUs are 2.3 GHz 
and I am running Ubuntu 10.04 and using Gaussian 03 DFT calcs and Maestro. When 
I bench marked this unit, it was running up there with the top I7 desktop chips. 
I bought this unit for my lab with the intention of upgrading the chips at some 
time to the 6-core Istanbul processors. However, in that time new boards and 
processors have come out, and for AMD, the Bulldozer 16 core cpus will be here 
in Q3 2011. Here is what I would aim for if you want a good system in the 
US$1000-1500 range. Buy a dual socket 8/12 core board with 2 entry level 8 core 
processors, 8GB ECC reg RAM, 2 x 1TB fast HDDs, 6-800w PS with more 2+ rails, 
DVD-RW. When the 16 core chips come out, upgrade to the low end cpu (still room 
for upgrades) and add another 8GB (2x4GB) ECC unbuff or reg RAM. You will need 
fans, but these are usually $30-50/unit. Biosman has a nice $20 fan controller 
if the fan speed is not bios controlled.


With the Intel core i7 processors and boards you have fewer upgrade 
alternatives. If you want a new type of cpu, you have to buy a new board and 
start over. With this AMD board you can use ECC unbuffered memory up to 64GB in 
max 4GB blocks. If your use reg memory, 256GB is the max capacity (From a 
reviewer on Newegg and Manuf www site).

You need an SSI-EEB format case:

Intel SC5250-E (KPTBASE450BLK) SSI EEB 3.0 Full Tower Case Ebay #200482118316 - 
$79.99. Make sure that your mobo will fit this case. Comes with a 450w PS, but 
you may need 2 x 8 (4+4) pin board connectors not PCI.

 Check this a Chenbo case:CHENBRO SERVER CASE NO PS EEB BLACK SR10669BKN Ebay 
#170601769493US $121.63

An EATX case will fit with lotsa room, but you will have to drill a couple of 
holes. GIGABYTE SUMO 5115 GZ-FA1CAR-AJB Black Aluminum ATX Full GAMING Tower 
Computer Case N82E16811233047 $149.99 Newegg.com

Choose bigger fans, two would be nice with a side intake. Incidentally, nVidia 
Tesla sponsorship for graduate students and Faculty is available for GPU based 
systems. Financially cash up to US$25K. Google this. Dave

Here is a Newegg.com breakdown (You can make this cheaper by price matching and 
getting free shipping):

Antec TruePower New TP-750 750W Continuous Power "compatible with Core i7" Power 
Supply
Item  #:N82E16817371025 $89.99
Western Digital Caviar Black 1TB 3.5" SATA 6.0Gb/s Internal Hard Drive -Bare 
Drive
2  =Item #:N82E16822136533 $179.98
Dynatron A6 77mm 2 Ball CPU Cooler
2= Item #:N82E16835114113 $69.98
LITE-ON CD/DVD Burner - Bulk Black SATA Model iHAS124-04
1=Item  #:N82E16827106289 $16.99
GIGABYTE SUMO 5115 GZ-FA1CAR-AJB Black Aluminum ATX Full GAMING Tower Computer 
Case
1=Item #:N82E16811233047 $149.99
Kingston ValueRAM 6GB (3 x 2GB) 240-Pin DDR3 SDRAM Server Memory Model 
KVR1333D3E9SK3/6G
2=Item #:N82E16820139043 $151.98
AMD Opteron 6128 2.0GHz Socket G34 115W 8-Core Server Processor
2=Item #: N82E16819105266 package with
ASUS KGPE-D16 SSI EEB 3.61  Server Motherboard
1=Item #: N82E16813131643 $861.97

Total =$1500



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<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:10pt">Hi! Heres my 2 cents worth. A year ago, I put a dual socket QC AMD
opteron 2376, Supermicro mobo with case, DVD-RW and 2 x 32 MB 7200rpm
1TB drives with 8GB (2x4GB) economy ECC reg RAM, 600w '80' PS and 2
nice Dynatron fans for just under $1500 Cdn. This was an early CPU of
the 2300 series and I got a good deal at $200/cpu, but the beauty of
AMD mobos is the upgrade path (may need a new bios chip $20 at
Biosman). Supermicro boards are very good! My CPUs are 2.3 GHz and I
am running Ubuntu 10.04 and using Gaussian 03 DFT calcs and Maestro.
When I bench marked this unit, it was running up there with the top I7
desktop chips. I bought this unit for my lab with the intention of
upgrading the chips at some time to the 6-core Istanbul processors.
However, in that time new boards and processors have come out, and for
AMD, the Bulldozer 16 core cpus will be here in Q3 2011. Here is what I
would aim for if you want a good system in the US$1000-1500 range. Buy
a dual socket 8/12 core board with 2 entry level 8 core processors, 8GB
ECC reg RAM, 2 x 1TB fast HDDs, 6-800w PS with more 2+ rails, DVD-RW. When the 16 core
chips come out, upgrade to the low end cpu (still room for upgrades)
and add another 8GB (2x4GB) ECC unbuff or reg RAM. You will need fans, but these
are usually $30-50/unit. Biosman has a nice $20 fan controller if the
fan speed is not bios controlled.<br><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;"><div><br>
With the Intel core i7 processors and boards you have fewer upgrade
alternatives. If you want a new type of cpu, you have to buy a new
board and start over. With this AMD board you can use ECC unbuffered memory
up to 64GB in max 4GB blocks. If your use reg memory, 256GB is the max
capacity (From a reviewer on Newegg and Manuf www site).<br><br>You need an SSI-EEB format case:<small><small><font color="#330033"><br><br>
<big><big>Intel SC5250-E (KPTBASE450BLK) SSI EEB 3.0 Full Tower Case
Ebay #200482118316 - $79.99. Make sure that your mobo will fit this
case. Comes with a 450w PS, but you may need 2 x 8 (4+4) pin board connectors
not PCI.<br><br>&nbsp;Check this </big></big></font></small></small>a Chenbo case:<b> </b>CHENBRO SERVER CASE NO PS EEB BLACK SR10669BKN Ebay #170601769493<span><span class="vi-is1-prcp" id="v4-25">US $121.63</span></span><br>

<br>

An EATX case will fit with lotsa room, but you will have to drill a
couple of holes. GIGABYTE SUMO 5115 GZ-FA1CAR-AJB Black Aluminum ATX
Full GAMING Tower Computer Case <em>N82E16811233047 $149.99</em> Newegg.com<br><br>

Choose bigger fans, two would be nice with a side intake. Incidentally, nVidia Tesla sponsorship for graduate students and Faculty is available for GPU based systems. Financially cash up to US$25K. Google this. Dave<br>
<br>Here is a Newegg.com breakdown (You can make this cheaper by price matching and getting free shipping):<br><br><a rel="nofollow" target="_blank" href="http://www.newegg.com/Product/Product.aspx?item=N82E16817371025" style="color: rgb(0, 0, 0);">Antec TruePower New TP-750 750W Continuous Power "compatible with Core i7" Power Supply</a><br>Item
 #:N82E16817371025 $89.99<br><a rel="nofollow" target="_blank" href="http://www.newegg.com/Product/Product.aspx?item=N82E16822136533" style="color: rgb(0, 0, 0);">Western Digital Caviar Black 1TB 3.5" SATA 6.0Gb/s Internal Hard Drive -Bare Drive</a><br>2&nbsp; =Item #:N82E16822136533 $179.98<br><a rel="nofollow" target="_blank" href="http://www.newegg.com/Product/Product.aspx?item=N82E16835114113" style="color: rgb(0, 0, 0);">Dynatron A6 77mm 2 Ball CPU Cooler</a><br>2= Item #:N82E16835114113 $69.98<br><a rel="nofollow" target="_blank" href="http://www.newegg.com/Product/Product.aspx?item=N82E16827106289" style="color: rgb(0, 0, 0);">LITE-ON CD/DVD Burner - Bulk Black SATA Model iHAS124-04</a><br>1=Item
 #:N82E16827106289 $16.99<br><a rel="nofollow" target="_blank" href="http://www.newegg.com/Product/Product.aspx?item=N82E16811233047" style="color: rgb(0, 0, 0);">GIGABYTE SUMO 5115 GZ-FA1CAR-AJB Black Aluminum ATX Full GAMING Tower Computer Case</a><br>1=Item #:N82E16811233047 $149.99<br><a rel="nofollow" target="_blank" href="http://www.newegg.com/Product/Product.aspx?item=N82E16820139043" style="color: rgb(0, 0, 0);">Kingston ValueRAM 6GB (3 x 2GB) 240-Pin DDR3 SDRAM Server Memory Model KVR1333D3E9SK3/6G</a><br>2=Item #:N82E16820139043 $151.98<br><a rel="nofollow" target="_blank" href="http://www.newegg.com/Product/Product.aspx?item=N82E16819105266" style="color: rgb(0, 0, 0);">AMD Opteron 6128 2.0GHz Socket G34 115W 8-Core Server Processor</a><br>2=Item #:&nbsp;N82E16819105266 package with<br><a rel="nofollow" target="_blank" href="http://www.newegg.com/Product/Product.aspx?item=N82E16813131643" style="color: rgb(0, 0, 0);">ASUS KGPE-D16 SSI EEB 3.61
 Server Motherboard</a><br>1=Item #:&nbsp;N82E16813131643 $861.97<br><br>Total =$1500<br></div></div></div></div></div></div></div>
</div><br></body></html>
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