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From: Mario C. <ma...@up...> - 2009-12-20 20:27:57
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Does anyone know where to find an EAM potential database? Or if is there a way to generate custom EAM potentials (maybe not so accurate) for generic species? Thanks |
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From: Lidan <ljl...@ya...> - 2009-12-20 08:00:24
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Could someone tell me the formula of computing the stress in xmd or the references about it?
thank you!
___________________________________________________________
好玩贺卡等你发，邮箱贺卡全新上线！
http://card.mail.cn.yahoo.com/ |
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From: Jon R. <jon...@uc...> - 2009-12-20 04:11:50
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The command EXTFORCE may provide what you want. It can apply a force to selected atoms which are a function of the atom position. You can read about the EXTFORCE command at http://xmd.sourceforge.net/doc/manual/xmd-8.html - Jon 王昶清 wrote: > How to impose an electric field on a simulation system by XMD? > Thanks > ------------------------------------------------------------------------------ > This SF.Net email is sponsored by the Verizon Developer Community > Take advantage of Verizon's best-in-class app development support > A streamlined, 14 day to market process makes app distribution fast and easy > Join now and get one step closer to millions of Verizon customers > http://p.sf.net/sfu/verizon-dev2dev > _______________________________________________ > Xmd-support mailing list > Xmd...@li... > https://lists.sourceforge.net/lists/listinfo/xmd-support |
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From: 王. <cq...@li...> - 2009-12-20 03:33:22
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How to impose an electric field on a simulation system by XMD? Thanks |
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From: 郑兴旺 <zhe...@gm...> - 2009-12-13 02:15:56
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Thank you for your helps Jon ! I have an another question .my outfile of the rdf is a group of data which is the last temperature .I want the date of every temperature .What can I do ？eagerly await your reply ! |
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From: 郑兴旺 <zhe...@gm...> - 2009-12-05 12:30:40
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How can I do the msd . I want use the msd command ,but it is not execute. Thank you ! |
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From: Jon R. <jon...@uc...> - 2009-10-31 21:53:04
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I've just added an RDF example to the xmd web site. Look for the RDF example on the page http://xmd.sourceforge.net/examples.html If you find it unclear please let me know. - Jon 郑兴旺 wrote: > Would you like gave me an example of ".xm" of RDF.Thank you !!!! > |
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From: Zorpia <not...@zo...> - 2009-10-27 16:48:47
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From: 郑兴旺 <zhe...@gm...> - 2009-10-27 12:11:08
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Would you like gave me an example of ".xm" of RDF.Thank you !!!! |
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From: Jon R. <jon...@uc...> - 2009-10-24 13:48:55
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I found the problem, although I don't know why it caused a 'Segmentation fault'. When I ran your file, XMD gave the error ERROR (read_repeat): Improper nesting of REPEAT and END. The problem is that there are carriage return characters in your input file. Under Unix, you can fix it like this tr -d '\r' < rual.xm.txt > rual.xm.fixed I'll have to correct for this in the next version of XMD. - Jon I don't know why you received a 'Segmentation fault'. 郑兴旺 wrote: > when I make " xmd rual.xm.txt >0.txt",the 0.txt is empty.So I use > "top",there is "Segmentation fault ".What can I do?Thank you! > |
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From: 郑兴旺 <zhe...@gm...> - 2009-10-23 12:11:56
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when I make " xmd rual.xm.txt >0.txt",the 0.txt is empty.So I use "top",there is "Segmentation fault ".What can I do?Thank you! |
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From: s. <zha...@gm...> - 2009-10-19 12:35:13
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This's to say,you haven't compiled the xmd to the parallel version. Follow the manual, please edit the Makefile and UNCOMMENT the following lines, #THREAD_LIB=-lpthread #DEF=-DUSE_THREAD_LIB -D_REENTRANT $(INTEL_PATCH) Then,use xmd -p n infile>outfile It must show :Using pthread library. Best, solomon,zhang ------------------ Original ------------------ From: "郑兴旺"<zhe...@gm...>; Date: Mon, Oct 19, 2009 04:10 PM To: "xmd-support"<xmd...@li...>; Subject: [Xmd-support] (no subject) when I use the "xmd infile > outfile &" ,there will be "Not using pthread library.",what is this meaning? |
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From: 郑兴旺 <zhe...@gm...> - 2009-10-19 08:11:00
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when I use the "xmd infile > outfile &" ,there will be "Not using pthread library.",what is this meaning? |
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From: Jon R. <jon...@uc...> - 2009-10-13 02:14:43
|
When I called SW a 'fixed-form potential', I meant that the SW potential
in XMD has no adjustable parameters available to the end user.
If you want to adjust the parameters provided by SW, you can change the
source code in 'cdstil.c'; the parameters are listed in the eight lines
of code following the comment
/* Potential parameters from Stillinger */
It is a simple matter to change the parameters values and recompile the
code, provided you understand what values to assign to these parameters,
I hope that helps.
- Jon
solomon wrote:
> Thanks Jon.
> It's over my head about "fixed-form potential". There are too many
> research to modify the SW-potentials. How to use it in XMD without
> changing it "Parameter"?
>
> Mr. Viktor gave me a good suggestion to change the source code in
> 'cdstil.c'
> Can i have your opinion on this issue?
>
> Thanks.
>
> Zhang
>
>
> ------------------ Original ------------------
> *From: * "Jon Rifkin"<jon...@uc...>;
> *Date: * Mon, Oct 12, 2009 09:42 PM
> *To: * "solomon"<zha...@qq...>;
> *Cc: * "Xmd-support"<Xmd...@li...>;
> *Subject: * Re: [Xmd-support] How to change the sw-potentials paramater
>
> The SW potential has no parameter; it is a fixed-form potential.
>
> However, you can add pair potentials to the SW potential, the forces and
> energies from such a pair potential is added to the force and energy of
> the SW potential. You can also include pair potential between non-Si
> atoms to model a system of Si with other atom species. I plan to pot
> documentation of Si with pair potentials soon.
>
> - Jon
>
> solomon wrote:
> > Dear colleagues,
> >
> > In the manual,we can see the code to use sw -potential as follow. But ,
> > how can I change the parameter of SW potential?
> > It's similar in the tersoff potential.
> >
> > thanks.
> >
> >
> > # Set constants for Stillinger-Weber Si potential
> > # (12 Feb 1998)
> > #
> > potential set still
> > calc DTIME=0.5e-15
> > dtime DTIME
> > calc Si=1
> > calc MassSi=28.086
> > calc A0=5.428
> > eunit erg
> >
|
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From: s. <zha...@qq...> - 2009-10-12 22:47:41
|
Thanks Jon. It's over my head about "fixed-form potential". There are too many research to modify the SW-potentials. How to use it in XMD without changing it "Parameter"? Mr. Viktor gave me a good suggestion to change the source code in 'cdstil.c' Can i have your opinion on this issue? Thanks. Zhang ------------------ Original ------------------ From: "Jon Rifkin"<jon...@uc...>; Date: Mon, Oct 12, 2009 09:42 PM To: "solomon"<zha...@qq...>; Cc: "Xmd-support"<Xmd...@li...>; Subject: Re: [Xmd-support] How to change the sw-potentials paramater The SW potential has no parameter; it is a fixed-form potential. However, you can add pair potentials to the SW potential, the forces and energies from such a pair potential is added to the force and energy of the SW potential. You can also include pair potential between non-Si atoms to model a system of Si with other atom species. I plan to pot documentation of Si with pair potentials soon. - Jon solomon wrote: > Dear colleagues, > > In the manual,we can see the code to use sw -potential as follow. But , > how can I change the parameter of SW potential? > It's similar in the tersoff potential. > > thanks. > > > # Set constants for Stillinger-Weber Si potential > # (12 Feb 1998) > # > potential set still > calc DTIME=0.5e-15 > dtime DTIME > calc Si=1 > calc MassSi=28.086 > calc A0=5.428 > eunit erg > |
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From: Jon R. <jon...@uc...> - 2009-10-12 13:52:38
|
The SW potential has no parameter; it is a fixed-form potential. However, you can add pair potentials to the SW potential, the forces and energies from such a pair potential is added to the force and energy of the SW potential. You can also include pair potential between non-Si atoms to model a system of Si with other atom species. I plan to pot documentation of Si with pair potentials soon. - Jon solomon wrote: > Dear colleagues, > > In the manual,we can see the code to use sw -potential as follow. But , > how can I change the parameter of SW potential? > It's similar in the tersoff potential. > > thanks. > > > # Set constants for Stillinger-Weber Si potential > # (12 Feb 1998) > # > potential set still > calc DTIME=0.5e-15 > dtime DTIME > calc Si=1 > calc MassSi=28.086 > calc A0=5.428 > eunit erg > |
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