[MU Chem Linux Users] 405 Research Computing Suite

[Andrew J. Pounds]

Alright...  after several weeks and numerous interations of software and
OS rebuilds, I think the computational suite is ready for research use. 
Please refer to the following map
<https://drive.google.com/open?id=14mWF96sz-vWQB73hm3Dw2vo4BduzyC2p7-BCHwRWhsY>
for the locations of systems described below.

Dock will always be in Linux and is still running CentOS 6.  For almost
all of you nothing changed on dock; all I really changed were network
configurations to match our new research subnets.

All of the other systems are dual-bootable into either Windows 10 or
CentOS 7.   Normal operating procedure will be for systems 1-5 to be in
CentOS 7 and systems  6 and 7 to be in Window's 10.   If this split is
insufficient, we can boot into whatever OS we need as warranted.

*Windows 10 Users*: IT tells me that they have done their best to mirror
the images between these computers and those in room 218.  Please let me
know if you have any problems.  You should also be able to log into
these with your Mercer credentials.   I need to verify that they also
re-created the Chemistry user account.  Be warned that these systems are
running Deep Freeze and you need to save files on flash drives.  I have
not tried saving my files to the chemistry fileshare, but I assume that
this is also possible.  If you need something done on the Windows side
of the house, let me know and I'll pass it along to IT.

*Linux Users:* The linux systems are NFS mounting the /home2 and /usr2
directories on henry and doing authentication on henry as well.  All
this means is that you should be able to log into the other unix systems
using the same username and password I created for you on dock.  All of
your files that you had on dock should be accessible in home
directory.   You may experience some difficulties going between dock and
the other systems because of differences in the layout of the files that
the window manager uses.  Just let me know if you have problems and I'll
see what I can do to help.

I also configured each of the new systems to work with the Torque job
scheduler located on henry and verified that jobs can be scheduled and
run.  If you need to run things for more than a few hours you should
probably be using Torque.  Again, see me for instructions.

I installed a lot of packages on the new systems, but I am sure that
there are things I missed, if you need something, and can't find it,
please let me know.

One last thing -- technically DOCK still has the fastest processor in
the room ( 3.5 GHz Xeon with 8 threads ) and has a very good TITAN GTX
graphics card (6GB onboard memory) and 32 GB of system memory.  The
other systems have 2.2 GHz Xeon processors, but can run up to 20 threads
concurrently.  Systems 1-6 also have NVidia Quadro GP100 GPU's with 16GB
onboard memory (these ain't cheap).   All this to say, if you need a
SINGLE THREADED code to run fast, then use dock.  If your code can
utilize threaded parallelism or push work off to the GPU, then the other
systems will be an outstanding platform for research.

If you need help building code come see me.  I'll show you where the
toolbox is...


-- 
Andrew J. Pounds, Ph.D.  (pounds_aj at mercer.edu)
Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627
http://faculty.mercer.edu/pounds_aj

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