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6 Jan 2021: This information is used to set up UCS computer accounts in advance and is needed for any new member of staff.

Maui compilation. From Docswiki. It's 7/6/06 at time of writing. On new mek-quake torque-2.1 does not work with current Maui because they have chnaged the

6 Jan 2021: Maui compilation. From CUC3. It's 7/6/06 at time of writing. On new mek-quake torque-2.1 does not work with current Maui because they have chnaged the

PATHSAMPLE then attempts to connect A and B and will repeat this until it finds a new minimum that reconnects A and B (this is however very unlikely to happen).

6 Jan 2021: Computer Office services. From CUC3. This has moved to the COs' wiki. COs only! And even more recently, this has gone public on (Raven password needed, but if you got here then you already have one). Retrieved from "". Navigation menu. Personal tools

These have to be renamed in DMACRYS! UPDATE: the new PGI is slightly better, but as Davids recommends, don't use PGI! ... Moves via XML. This idea has been cancelled, use new Python interface instead I'm thinking of implementing a move protocol using an

6 Jan 2021: General queueing problems. From CUC3. This page is for general queueing discussion. There are specific pages for discussing mek-quake and tardis. I have moved the paragraph from the page for me-quake as it is more appropriate here. --Catherine 09:55,

It will contain tests of routines such as those in the new GMIN MOVES module.

6 Jan 2021: I need a new version of the image without those SuSE libs to use on these machines. ... The auto-patching script doesn't do kernels on 10.2 so it will always need a computer officer's intervention to do a new kernel anyway.

It has a strong focus on an object oriented & modular design which makes it very powerful to try new functionality.

6 Jan 2021: These variables will now be automatically set when you open a new shell, but for now, we need to load them manually. ... Whenever you introduce a new keyword or feature, it should be documented.

Please feel free to contribute new tests and to improve the old ones! ... If you are absolutely certain that your changes have made the code better, you should replace the expected_output folder with your new output files and commit the changes.

6 Jan 2021: I should find a concrete example that compares the old and new, but till I do that, here are some numbers for a calculation done on the new quad-core machine

Running out of space on existing JBODs. Workstations tend to contain archives of old user accounts because new users need old users' data (or PI wants to hang onto it) but ... So we need a gigantic new JBOD to accomodate the growing data.

6 Jan 2021: a symbolic link to the file's new location and leaving all other files untouched.

KNOPPIX_remastered | nice -5. /create_compressed_fs - 65536 > masterISO/KNOPPIX/KNOPPIX. Then boot up SuSE and copy the new compressed file over your old /KNOPPIX/KNOPPIX. ... Boot the knoppix system to test the new KNOPPIX file. Keep going round and

6 Jan 2021: perl -pi -e 's/old string/new string/' list_of_files. is equivalent to. for file in list_of_files; do sed -e 's/old string/new string/' $file > tmp mv

Zippo Sicortex machine. From Docswiki. Please record useful notes about the new SiCortex machine here.

6 Jan 2021: Running out of space on existing JBODs. Workstations tend to contain archives of old user accounts because new users need old users' data (or PI wants to hang onto it) but ... So we need a gigantic new JBOD to accomodate the growing data.

Computer Office services. From Docswiki. This has moved to the COs' wiki. COs only! And even more recently, this has gone public on (Raven password needed, but if you got here then you already have one). Retrieved from "". Navigation menu. Personal

6 Jan 2021: KNOPPIX_remastered | nice -5. /create_compressed_fs - 65536 > masterISO/KNOPPIX/KNOPPIX. Then boot up SuSE and copy the new compressed file over your old /KNOPPIX/KNOPPIX. ... Boot the knoppix system to test the new KNOPPIX file. Keep going round and

It should be omitted from new code. IARGC. subroutine iargc_subr(n) integer, intent(out) :: n.

6 Jan 2021: filestatus = character(3): OLD/old or NEW/new or OVR/ovr or ADD/add! NEW: This is a new file to be opened! ... NEW). In the latter case, any existing file by the same name is over-written!

Checkout the new repository and start writing the paper in the blank directory. ... else. All development should occur on branches. To create a new branch, run.

6 Jan 2021: Eventually additions of new connections to the database will no longer reduce the rate constant.

In short, a new parser is being developed by Kyle to allow the construction of a highly flexible move set. ... csw34> Temporary calls to new step taking routines for testing IF (NEWMOVEST) THEN!

6 Jan 2021: This causes many "interesting" issues when I attempted to use the RESTART files for new calculations.

I should find a concrete example that compares the old and new, but till I do that, here are some numbers for a calculation done on the new quad-core machine

6 Jan 2021: git checkout branchname' will allow you to swap branches, and 'git checkout -b newbranchname' will allow you to create a new branch. ... If you are in the middle of something, then want to work on something else, you can either create a new branch, or

We also issue a waring reminding users they need to reconfigure if they have module loaded a new compiler. # ... To add a new ban, find the list for the appropriate compiler in CMakeLists.txt, then copy the above example, changing the condition and

6 Jan 2021: Adding a model to GMIN. From CUC3. This is rough outline of the subrounties that need to be changed to add a new model to GMIN.

Adding a model to GMIN. From Docswiki. This is rough outline of the subrounties that need to be changed to add a new model to GMIN.

6 Jan 2021: Adding a model for PATHSAMPLE. From CUC3. Under Construction. This is rough outline of the subrounties that need to be changed to add a new model to GMIN. ... connectodata.f -- print out new output structures start.<n>, finish.<n>,. --mp466 00:24, 8 July

trunk) as follows:. svn copy url-old url-new. where, for example, url-old is $SVN/trunk and url-new is $SVN/branches/your-new-branch-name. ... 5 then new functionality exists to help you (see the SVN manual for more information).

6 Jan 2021: If you do module avail after loading the use.own module, you'll see there's a new section: /home/${USER}/privatemodules.

Add stuff you'd like in the new image here. gaim (chat client). ... OpenOffice.org (Office suite). OpenSSH (SSH client). Pan (news client). Pine (mail/news client).

6 Jan 2021: New code: make_T_AO_mono 1 6.58 Old code: make_T_AO_mono 1 65.06. This speed-up occurs for all systems I've looked at.

ajwt3/code/qchem/qcsetup.bash. H. 2. O test. create a new directory with the following files h2o.inp.

6 Jan 2021: NECI-testcode. From CUC3. This is a new page to post info on how to migrate the test code between machines, as was done between discovery and scepter recently. ... Note that new benchmarks need to be produced if the number of cores changes as certain

Eventually additions of new connections to the database will no longer reduce the rate constant.

6 Jan 2021: The ACML on tardis was already fixed (this is where I found the note) and I've done the new FFTW module on tardis (won't go live until I unleash

Adding a model for PATHSAMPLE. From Docswiki. Under Construction. This is rough outline of the subrounties that need to be changed to add a new model to PATHSAMPLE. ... connectodata.f -- print out new output structures start.<n>, finish.<n>,. --mp466

6 Jan 2021: Mek-quake Queueing system. From CUC3. Please write your thoughts about the mek-quake queueing system here. And please sign your posts! --Catherine 16:26, 21 June 2006 (BST). My thoughts are that what works best on most of the other clusters to keep

If you add a new page to this wiki, please provide a link to it in the Comprehensive Contents Page under the section you think most appropriate. ... Can be very useful for visualizing your system and for rapidly implementing and testing new ideas.

6 Jan 2021: Note that Google Reader has a delay in updating the feeds, so you won't see new logs up to an hour after they are created and are visible with Firefox.

However, when you have the path.info file(s) from OPTIM you may not want to use them to start a new database -- instead, you can add them (one at a ... Systematically increasing the number of connections per minimum. Starting from an existing KTN, with

6 Jan 2021: This is especially helpful when trying to reorder code for a cleaner flow, trying to remove issues leading to circular dependencies, or for becoming familiar with the structure of a new

OpenSSH (SSH client) DONE. Pan (news client) DONE. Pine (mail/news client) DONE. ... rasmol (molecular visualisation) DONE. TeX/LaTeX (document preparation system) DONE. Thunderbird (mail/news client) DONE.

6 Jan 2021: Sets of defaults that can be called via a date. New memory book-keeping scheme in place. ... Currently the old routines just call the new ones with some of the options set to a default value.

Copy the coords.prmtop and coords.inpcrd files you just made into a new directory, and add the following file:. ... For vacuum, use igb=0 and delete "saltcon" keyword. min_md.in - the AMBER (SANDER) settings for molecular dynamics (used to generate new