RE: [SIESTA-L] MD Nose problem

Hi Giacomo, The explanation is very simple: MD.TargetTemperture 300 K You have a typo in the above line :) Cheers, Bartek

RE: [SIESTA-L] Compilation Error - IBM 720 Cluster / XLFortran

Hello Madan, I forgot about it before - the last lines of the confg.log file from the FoX directory should contain some information related to the error. Success, Bartek From: Madan Mithra. L. M [madan.mit...@gmail.com] Sent: Friday, May 07, 2010 4:48 P

RE: [SIESTA-L] Compilation Error - IBM 720 Cluster / XLFortran

Hello Madan, This error has nothing to do with SIESTA itself, the compiler fails to execute simple test program it has just built. My guess would be that there is a problem with the installation of the xlf or inconsistency in system libraries. I am attaching my copy of arch.make which I've used

RE: [SIESTA-L] Zeobuilder

Hi Martin, I have just finished porting SIESTA zeobuilder plugins, you can download the files here: http://hera.chem.tue.nl/~sbart/zeobuilder_plugins/README http://hera.chem.tue.nl/~sbart/zeobuilder_plugins/siesta_file_filters.py http://hera.chem.tue.nl/~sbart/zeobuilder_plugins/siesta_frontend.p

RE: [SIESTA-L] Zeobuilder

Hi Martin, The problem with Zeobuilder is that API is not frozen (yet), and changes from time to time without notice, so right now the plugins I've developed are not compatible with new version of Zeobuilder. I am porting them to new version as I write, and I should be finished not later than M

RE: [SIESTA-L] Posible SPAM: RANGER TACC

>From what I see this is normal linux cluster, so the procedure should be >similar to other linux clusters - rather straightforward. Success, Bartek From: Doron Naveh [na...@cmu.edu] Sent: Friday, April 09, 2010 5:39 AM To: siesta-l@uam.es Subject: [SIES

[SIESTA-L] RE: error - No luns available in io_assign

From: Szyja, B.M. [b.m.sz...@tue.nl] Sent: Monday, March 29, 2010 11:27 AM To: siesta-l@uam.es Subject: [SIESTA-L] error - No luns available in io_assign Dear SIESTA Team, I am trying to run MD simulations using SIESTA on IBM power architecture. Everything seems ok up

[SIESTA-L] error - No luns available in io_assign

Dear SIESTA Team, I am trying to run MD simulations using SIESTA on IBM power architecture. Everything seems ok up to a moment when the jobs crash and I get the following error message: No luns available in io_assign Stopping Program from Node:0 It usually happens after 70-80 succesful ste

RE: [SIESTA-L] parallel compilation of 3.0b

From: Herbert Fruchtl [herbert.fruc...@st-andrews.ac.uk] Sent: Monday, December 14, 2009 5:33 PM To: siesta-l@uam.es Subject: Re: [SIESTA-L] parallel compilation of 3.0b > cannot run > Fortran compiled programs. > If you meant to cross compile,

RE: [SIESTA-L] Energy flauctuation in MD

Hi Sufian, In general, if the random distribution of molecules gives us the system close enough to it's optimal geometry (not necessarily in its minimum), you could start MD without prior optimization, and you only need the equilibration run to "take care" of the proper geometry. But if you obs

RE: [SIESTA-L] Energy flauctuation in MD

Hi Sufian, My guess is the geometry being too far from optimal. Have you optimized the system (atomic coordinates and/or cell size) before the MD run? Cheers, Bartek From: suf...@nmsu.edu [suf...@nmsu.edu] Sent: Monday, December 07, 2009 10:58 AM To: su