CCL:G: AW: CCL:G: Share of experience, software and hardware

 Sent to CCL by: Horkel Ernst [ernst.horkel-$-tuwien.ac.at]
 Hi all,
 just a few thoughts...
 As for the "workstation approach" I would comment that I wouldn't like
 to work on a computer interactively when calculations are running. If you use
 the machine for the task it was bought for (computations), the work load should
 be 100%, and this 24/7 in the best case. There should be no space for other
 applications. Of course,  if you buy e.g. 8 core machines, you could run the
 calculations on let's say 6 cores, leaving the other 2 reserved for other user
 application; but this is (IMHO) waste of resources (25%...).
 As for the HPC approach: if you have some knowledge of Linux, installation and
 administration should be not a big problem. However I would not recommend to
 install the cluster from scratch but rather strongly recommend a "out of
 the box solution". There are a few freely available packages, just search
 the INET. For myself I am maintaining two small clusters (one with 32 Cores and
 GBit Ethernet, the other one 30 Cores and Infiniband network). Both clusters are
 powered by "Rocks Cluster", which is such an "out of the box
 solution". You can find it here: http://www.rocksclusters.org/wordpress/
 It is easy to install and brings you a lot of features useful for HPC
 applications, e.g. ready to use SGE job submission system, ganglia cluster
 monitor a.s.o. It is well documented and has lots of tutorials...
 You ca give it a try to make yourself a picture which may help you with your
 decision. All you need are two computers (these can be standard PCs!), one
 having 2 Ethernet ports, a network connection between the computers and an
 internet connection. With this configuration you can build a ready to run
 "mini cluster" for testing purposes in approximately 2 hours (I'm not
 joking :-)).
 Hope this helps a bit,
 regards,
 Ernst
 _______________________________________________
 Senior Lecturer Dipl.-Ing. Dr.techn. Ernst Horkel
 Institute of Applied Synthetic Chemistry,
 Vienna University of
 Technology          Tel.:
 +43-1-58801-163609
 Getreidemarkt
 9/163OC,             
            +43-664-60588-7122
 A-1060 Vienna,
 Austria                  
 Fax:  +43-1-58801-15499
 email: ernst.horkel__tuwien.ac.at
 -----Ursprüngliche Nachricht-----
 Von: owner-chemistry+ehorkel==ioc.tuwien.ac.at__ccl.net [mailto:owner-chemistry+ehorkel==ioc.tuwien.ac.at__ccl.net] Im Auftrag von
 Mahmoud A. A. Ibrahim m.ibrahim[A]compchem.net
 Gesendet: Sonntag, 8. Dezember 2013 20:56
 An: Horkel, Ernst
 Betreff: CCL:G: Share of experience, software and hardware
 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim^compchem.net] Dear
 Colleagues We ask you kindly to share your experience with us.
 Nowadays, we are establishing a new computational chemistry lab and aiming to
 purchase some hardware.
 The budget is not high. It is around 40,000$.
 We have two strategies:
 1- Purchase good workstations with the available budget. The problem is that
 only one user will use the workstation, i.e. we need a workstation per each
 student. If there is any way to make many users to use the same workstation at
 the same time, please share your knowledge with us and let us know.
 2- Purchase a small HPC which can be upgraded in the near future (just add more
 processors and storage disks). I prefer this strategy which makes us able to
 increase our facilities in the future very easily without getting red off the
 old ones. But, we don't have a professional technicians herein at the current
 time, and our colleagues say that it is not easy to manage a small HPC to handle
 your jobs.
 We need your experience and let us know if you were us which one you would
 purchase (workstations or small HPC).
 It would be nice from you if you let us know what all hardware and software you
 need to purchase starting from operating system upto the software responsible
 for handling the jobs and compilers. As well in case of purchase
 HPC/workstations, which company you would recommend.
 For your information, we are aiming to run Gaussian calculations and AMBER
 simulations at the current time.
 Finally, we thank you deeply in advance for your support.
 Sincerely;
 M. Ibrahim
 P.S. we read many posts on CCL regarding the hardware but because of the fast
 growing up of technology we are afraid we missed something around. We do
 apologize for any inconvenience caused.
 --
 Mahmoud A. A. Ibrahim
 Editor, Journal of Organic and Biomolecular Simulations (JOBS), Science
 Publications Group Leader, CompChem Lab, Chemistry Department, Faculty of
 Science, Minia University, Minia 61519, Egypt.
 Email: m.ibrahim()compchem.net
             m.ibrahim()mu.edu.eg
 Website: www.compchem.nethttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt