From owner-chemistry@ccl.net Sun May 26 09:19:00 2013 From: "Sherin Alfalah shireen.alfalah],[yahoo.com" To: CCL Subject: CCL: Server qualities Message-Id: <-48730-130526044633-11310-kt2YMBDyE0MtFOL8fZ67Ng[A]server.ccl.net> X-Original-From: "Sherin Alfalah" Date: Sun, 26 May 2013 04:46:32 -0400 Sent to CCL by: "Sherin Alfalah" [shireen.alfalah-,-yahoo.com] Dear CCL users, I am wondering if I can have a kind advice on the qualifications of a server that is supposed to run molecular or quantum chemistry calculations for systems constituted of 60-70 atoms. The server is planned to be used by 5 or 6 users. Thank you very much for your precious advice. Best regards Sherin Alfalah From owner-chemistry@ccl.net Sun May 26 14:14:00 2013 From: "Johannes Hachmann jh|-|chemistry.harvard.edu" To: CCL Subject: CCL: Server qualities Message-Id: <-48731-130526114939-28291-bCIx+G3ltLy1bhp6NBoEIA+/-server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 26 May 2013 11:49:29 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh,+,chemistry.harvard.edu] Hi Sherin, Such a purchase decision very much depends on what kind of studies you want to do, but (without wanting to make undue advertisement) the Dell R420/R620 chassis is a pretty good design and value, in particular if you already have a suitable rack. Then you can fit the nodes with the CPUs, RAM, IB etc according to your needs. Again, this is just one solution which happens to work well for quantum chemistry but there are many others. Best Johannes ----------------------------------------------- Dr. Johannes Hachmann Research Associate Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh==chemistry.harvard.edu,ccl.net [mailto:owner- > chemistry+jh==chemistry.harvard.edu,ccl.net] On Behalf Of Sherin Alfalah > shireen.alfalah],[yahoo.com > Sent: Sunday, 26 May, 2013 04:47 > To: Hachmann, Johannes > Subject: CCL: Server qualities > > > Sent to CCL by: "Sherin Alfalah" [shireen.alfalah-,-yahoo.com] > Dear CCL users, > I am wondering if I can have a kind advice on the qualifications of a server that > is supposed to run molecular or quantum chemistry calculations for systems > constituted of 60-70 atoms. The server is planned to be used by 5 or 6 users. > Thank you very much for your precious advice. > Best regards > Sherin AlfalahTo > recover the email address of the author of the message, please change the > strange characters on the top line to the , sign. You can also look up the X- > Original-From: line in the mail header. From owner-chemistry@ccl.net Sun May 26 14:49:00 2013 From: "kalyan onekalyan]^[yahoo.com" To: CCL Subject: CCL:G: Server qualities Message-Id: <-48732-130526133518-1796-iM9bJ+Tcx8fz3SgFPJj/4A=server.ccl.net> X-Original-From: kalyan Content-Type: multipart/alternative; boundary="1524547028-2070709578-1369589710=:32969" Date: Sun, 26 May 2013 10:35:10 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: kalyan [onekalyan],[yahoo.com] --1524547028-2070709578-1369589710=:32969 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable =A0=0A=0AHi Sherin=A0=0A=0AFor =A0QM or QC or MD , Modelling studies , you = can use , 80 processors/45 nodes linux cluster,=A0=0Acomplemented with suit= able software for quantum chemistry (G09 or G03 ) . (5 to 6 users as well a= s 60 to 80 atoms )=0A=0Awith my kind regards=0Akalyan=A0=0A________________= __________________________________________________=0AKalyan Kumar Dhar (MS,= PhD)=A0=0APolitecnico di Milano=A0=0AT: +39.02.2399.4742/3107/3106=0AM: +39= .388.753.0822=0AE: kdhar() chem.polimi.it=A0=0AF :+39.02.2399.3180/3080=0A=0A= _____________________________________________________________________=0AFac= ebook :=A0http://www.facebook.com/Engineer.Partha=0ALinkedIn =A0 :=A0http:/= /www.linkedin.com/in/onekalyan=A0=0AYoutube =A0 :=A0http://www.youtube.com/= user/onepartho=0ATwitter =A0 =A0:=A0https://twitter.com/onekalyan=0Ag+ =A0 = =A0 =A0 =A0 =A0:https://plus.google.com/u/0/110633239418959751300/posts/p/p= ub=0A=0A=A0________________________________________________________________= ___________=0A=0A=0A=0A=0A=0A>________________________________=0A> From: "S= herin Alfalah shireen.alfalah],[yahoo.com" =0A>To:= "Dhar, Kalyan kumar " =0A>Sent: Sunda= y, May 26, 2013 11:46 AM=0A>Subject: CCL: Server qualities=0A> =0A>=0A>=0A>= Sent to CCL by: "Sherin=A0 Alfalah" [shireen.alfalah-,-yahoo.com]=0A>Dear = CCL users, =0A>I am wondering if I can have a kind advice on the qualificat= ions of a server=A0 =0A>that is supposed to run molecular or quantum chemis= try calculations for systems =0A>constituted of 60-70 atoms. The server is = planned to be used by 5 or 6 users.=0A>Thank you very much for your preciou= s advice. =0A>Best regards=0A>Sherin Alfalah=0A>=0A>=0A>=0A>-=3D This is au= tomatically added to each message by the mailing script =3D-=0A>To recover = the email address of the author of the message, please change=0A>the strang= e characters on the top line to the () sign. You can also=0A>look up the X-O= riginal-From: line in the mail header.=0A>=0A>E-mail to subscribers: CHEMIS= TRY() ccl.net or use:=0A>=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/send_ccl_= message=0A>=0A= =0A>=A0 =A0 =A0=0A>=0A>Subs= cribe/Unsubscribe: =0A>=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsub.s= html=0A>=0A=0A>=0A>J= ob: http://www.ccl.net/jobs =0A>Conferences: http://server.ccl.net/chemistr= y/announcements/conferences/=0A>=0A>Search Messages: http://www.ccl.net/che= mistry/searchccl/index.shtml=0A>=0A>If your mail bounces from CCL with 5.7.= 1 error, check:=0A>=A0 =A0 =A0=0A>=0A>RTFI:= http://www.ccl.net/chemistry/aboutccl/instructions/=0A>=0A>=0A>=0A>=0A>=0A= >=0A> --1524547028-2070709578-1369589710=:32969 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
 
Hi Sherin 

For  QM or QC or= MD , Modelling studies , you can use , 80 processors/45 nodes linux cluste= r, 
complemented with suitable s= oftware for quantum chemistry (G09 or G03 ) . (5 to 6 users as well as 60 t= o 80 atoms )

with my kind regards
kalyan 
_____________= _____________________________________________________
= Kalyan Kuma= r Dhar (MS,PhD) 
Politecnico di Milano 
T: +39.02.2399.47= 42/3107/3106
M: +39.388.753.0822
E: kdhar() chem.polimi.it 
= F :+39.02.2399.3180/3080
____________________________________________= _________________________
 _____= ______________________________________________________________________


From: "Sherin Alfalah shireen.alfalah],[yahoo.com" <o= wner-chemistry() ccl.net>
To: "Dhar, Kalyan kumar " <kalyan.dhar() mail.polimi.it> <= br> Sent: Sunday, May 26, = 2013 11:46 AM
Subject:= CCL: Server qualities
=0A
Sent to CCL by: "Sherin  Alfalah" [shireen.alfalah-,-yahoo.c= om]
Dear CCL users,
I am wondering if I can have a kind advice on th= e qualifications of a server 
that is supposed to run molecular or= quantum chemistry calculations for systems
constituted of 60-70 atoms.= The server is planned to be used by 5 or 6 users.
Thank you very much f= or your precious advice.
Best regards
Sherin Alfalah



= -=3D This is automatically added to each message by the mailing script =3D-=
To recover the email address of the author of the message, please chang= e=

E-mail to subs= cribers: CHEMISTRY() ccl.net or use:
      http://www.cc= l.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST() ccl.net or use
      <= a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank= ">http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsu= bscribe:
      http://www.ccl.net/chemistry/sub_unsub.sh= tml

Jo= b: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry= /announcements/conferences/

Search Messages: http://www.ccl.net/chem= istry/searchccl/index.shtml

If your mail bounces from CCL with 5.7.1= error, check:
     
<= br





--1524547028-2070709578-1369589710=:32969-- From owner-chemistry@ccl.net Sun May 26 21:49:00 2013 From: "Johannes Hachmann jh++chemistry.harvard.edu" To: CCL Subject: CCL: Server qualities Message-Id: <-48733-130526195906-8822-y+gCr+eSyyz9uA+o1zoVZA|,|server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 26 May 2013 19:58:51 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh~~chemistry.harvard.edu] Dear Sherin, I received an off-list eMail with a rather stiff blowback on my previous note which made me realize that I should have been more careful in my formulation. First, let me stress that I don't have any direct or indirect stake whatsoever (financial or otherwise) in Dell or any other hardware company, nor do I have an agenda on the topic of hardware. My eMail was not a formal endorsement or advertisement of any kind, and I did not mean to suggest that the hardware I mentioned is better than its competitors. I only wanted to share my personal experience - for whatever that's worth. If this intention was misunderstood I sincerely apologize! It was suggested that my opinion is biased and that is indeed the case because I know the R420/R620 and the similar C6100/C6220 series. I've been happy with both (although it was explained to me that the latter actually has a substandard RAID controller and I/O performance), which I cannot claim for all clusters I used. I also appreciate the responsiveness of the Dell reps in for quotes and customization requests (although my latest contact was subpar), the pricing seems fair, the professional sys admins I talk to in two academic research computing centers seem to like the Dells (although they use a wide assortment of other hardware as well). The centers I'm familiar with have thousands of cores in these systems. So, for whatever anecdotal evidence is worth, this suggestion at least does not seem farfetched. The biggest criticism I received was regarding bad business, labor, environmental, and customer practices by Dell. I personally had only positive experience with respect to the last point (both for high-performance computing and personal laptops I used to have). I really have no idea whether Dell is particularly bad with respect to labor, environment, and business practices - my impression is that all the big companies produce in the same Foxconn facility in China and are equally guilty of dubious behavior. But I may well be wrong on this. I would very much appreciate to hear of people's less positive experience with the mentioned hardware - I'm always happy to learn. For the time being I wanted to mention a system which I don't know first hand, but I like the idea and admire the scientist behind it: http://pqs-chem.com/ Maybe that's the right computer for you. Here is another resource that may be helpful in your search: http://www.siliconmechanics.com/ Best wishes and my apologies for any irritations I may have caused earlier, Johannes ----------------------------------------------- Dr. Johannes Hachmann Research Associate Harvard University Department of Chemistry and Chemical Biology 12 Oxford St, Rm M104A Cambridge, MA 02138 ----------------------------------------------- > -----Original Message----- > From: owner-chemistry+jh==chemistry.harvard.edu^ccl.net [mailto:owner- > chemistry+jh==chemistry.harvard.edu^ccl.net] On Behalf Of Johannes > Hachmann jh|-|chemistry.harvard.edu > Sent: Sunday, 26 May, 2013 11:49 > To: Hachmann, Johannes > Subject: CCL: Server qualities > > > Sent to CCL by: "Johannes Hachmann" [jh,+,chemistry.harvard.edu] Hi Sherin, > > Such a purchase decision very much depends on what kind of studies you want > to do, but (without wanting to make undue advertisement) the Dell R420/R620 > chassis is a pretty good design and value, in particular if you already have a > suitable rack. Then you can fit the nodes with the CPUs, RAM, IB etc according > to your needs. Again, this is just one solution which happens to > work well for quantum chemistry but there are many others. > > Best > > Johannes > > ----------------------------------------------- > Dr. Johannes Hachmann > Research Associate > Harvard University > Department of Chemistry and Chemical Biology > 12 Oxford St, Rm M104A > Cambridge, MA 02138 > ----------------------------------------------- > > > > > -----Original Message----- > > From: owner-chemistry+jh==chemistry.harvard.edu-$-ccl.net > > [mailto:owner- > > chemistry+jh==chemistry.harvard.edu-$-ccl.net] On Behalf Of Sherin > > chemistry+Alfalah > > shireen.alfalah],[yahoo.com > > Sent: Sunday, 26 May, 2013 04:47 > > To: Hachmann, Johannes > > Subject: CCL: Server qualities > > > > > > Sent to CCL by: "Sherin Alfalah" [shireen.alfalah-,-yahoo.com] > > Dear CCL users, > > I am wondering if I can have a kind advice on the qualifications of a > server that > > is supposed to run molecular or quantum chemistry calculations for > > systems constituted of 60-70 atoms. The server is planned to be used > > by 5 or 6 > users. > > Thank you very much for your precious advice. > > Best regards > > Sherin AlfalahTo > > recover the email address of the author of the message, please change > > the strange characters on the top line to the -$- sign. You can also > > look up the > X- > > Original-From: line in the mail header.To > recover the email address of the author of the message, please change the > strange characters on the top line to the ^ sign. You can also look up the X- > Original-From: line in the mail header.