[CPMD-list] CPMD-list Digest, Vol 39, Issue 9

[linfu]

Dear CPMD community!

I have trouble with download CPMD3.11.1 package.
I have applied the license several times, however, i never receive the password
to download the CPMD3.11.1
Could anybody help me! Thank you very much!

Fu Lin
	
======= 2007-07-13 18:00:01 ÄúÔÚÀ´ÐÅÖÐдµÀ£º=======

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>Today's Topics:
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>   1. (no subject) (kdong)
>   2. Re: (no subject) (Axel Kohlmeyer)
>
>------------------------------------------------------------
>From:  "kdong" <kdong_bj at sina.com>
>To:  "cpmd-list" <cpmd-list at cpmd.org>
>Subject:  [CPMD-list] (no subject)
>Date:  Fri13 Jul 2007 10:24:03 +0800
>
>Hello CPMD Users,
>   I am calculating a liquid system including 416 atoms with period boundary conditions, the TEMPCONTROL ION is 350.0 and tolerance is 10.0, the CP molecular dynamics is fine, but when I used the NOSE thermostat, the CP molecular dynamics was terminated by "Nan" and could not get the good results, in other words, the NVE is good and the NVT is not running normally.
> I can not understand the reasons , can you help me to explain? 
> 
> 
> 
>
>
>
>
>
>
>
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> 
>  2007-07-13 09:56:47 
>
>
>
>K. Dong    
>Institute of Process Engineering
>Chinese Academy of Sciences (CAS)
>Beijing 100080, China
>Tel: 86-10-62550850
>Mobile: 13811865926
>Email: dongkun at home.ipe.ac.cn and kdong_bj at sina.com  
>------------------------------------------------------------
>------------------------------------------------------------
>From:  Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
>To:  kdong <kdong_bj at sina.com>
>Subject:  Re: [CPMD-list] (no subject)
>Date:  Thu12 Jul 2007 21:31:36 -0400 (EDT)
>
>On Fri, 13 Jul 2007, kdong wrote:
>
>KD> Hello CPMD Users,
>
>KD>    I am calculating a liquid system including 416 atoms with period
>KD> boundary conditions, the TEMPCONTROL ION is 350.0 and tolerance is
>KD> 10.0, the CP molecular dynamics is fine, but when I used the NOSE
>
>can you post a segment of the output displaying the energies
>from the tempcontrol part? tempcontrol with a delta of 10.0 
>can have too much rescaling and thus hindering equilibration.
>
>KD> thermostat, the CP molecular dynamics was terminated by "Nan" and
>KD> could not get the good results, in other words, the NVE is good and
>KD> the NVT is not running normally.
>
>how many steps of NVT, what is the time step, fictitious mass,
>what platform are you running on etc?? without any detailed 
>information or the ability to reproduce this behavior, it is 
>impossible to give useful advice.
>
>there may be a lot of reasons to get a NaN output.
>quite likely a bad choice of parameters in the input 
>or insufficient equilibration. 
>
>cheers,
>   axel.
>
>KD>  I can not understand the reasons , can you help me to explain? 
>
>KD>  
>KD>   2007-07-13 09:56:47 
>KD> 
>KD> 
>KD> 
>KD> K. Dong    
>KD> Institute of Process Engineering
>KD> Chinese Academy of Sciences (CAS)
>KD> Beijing 100080, China
>KD> Tel: 86-10-62550850
>KD> Mobile: 13811865926
>KD> Email: dongkun at home.ipe.ac.cn and kdong_bj at sina.com  
>KD> 
>
>-- 
>=======================================================================
>Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
>   Center for Molecular Modeling   --   University of Pennsylvania
>Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
>tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
>=======================================================================
>If you make something idiot-proof, the universe creates a better idiot.
>
>
>
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¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2007-07-16