xmd-support Mailing List for xmd (Page 8)

hi there,

please find attached a patch to fix the macro for the derivative of f_a. 
this could be the reason for the 'factor 2 off' concerning 
BondStrengthD, and if that's for sure, you most probably want to skip 
the correction.

i sent this patch to jon.rifkin but got no answer so far. i wonder 
whether he is still maintaining xmd. that's why i decided to send the 
patch to the mailinglist, too.

may the force be corrected,

frank

Dear XMD users,

Please help me using the command SEED.  In XMD-Manual I'm confused with the 
command SEED. It means using SEED to generate random number? or not. 
Because I want to get the vacancies. 
Or in XMD there is no a function to generate random vacancies? or Schould I 
write the code for generating random vacancies myself?
I tried in  the following programm but got nothing in result.

read  EAMpotential.txt
box 3 5 5
fill particle 4
1   1/4  1/4  1/4
1   1/4  3/4  3/4
1   3/4  1/4  3/4
1   3/4  3/4  1/4
fill go
scale 3.61
write cor seed.cor
seed 100
remove
write cor +seed.cor

_________________________________________________________________
与联机的朋友进行交流，请使用 MSN Messenger:  http://messenger.msn.com/cn  

On Sat, 2006-11-18 at 23:02 +0530, Apu Sarkar wrote:

The problem was with XMD example file "relax.xm".  I've corrected the
online version, so you can download it again if you like.

The problem was that the lines

      write  relax.rdf rdf 100 0 10
      ...
      write +relax.rdf rdf 100 0 10

were missing the 'file' option, and should have looked like this,

      write file  relax.rdf rdf 100 0 10
      ...
      write file +relax.rdf rdf 100 0 10

Sorry about that. :)

- Jon

> Dear XMD users,
> Please help me in using the RDF command.
> Suppose I want to calculate the RDF during quenching (example file:
> relax.xm). How should I use the RDF command in this case?
> 
> I tried in the following way but not getting the RDF!
> 
> #######################################################################
> #                                                                     #
> #  Example:  Relaxing a lattice using CMD and QUENCH commands         #
> #                                                                     #
> #######################################################################
> #                                                                     #
> #    This example shows a method for relaxing a lattice to a low      #
> #  energy state.  This is done by first performing a molecular        #
> #  dynamics run at a moderate or low temperature (in this case 200K)  #
> #  followed by a QUENCH command.  The QUENCH command acts like a      #
> #  normal adiabatic (constant energy, with CLAMP set to -1)           #
> #  molecular dynamics run only while the potential energy drops.      #
> #  When the potential energy starts to rise, all the atom velocities  #
> #  are automatically set to zero.  This removes the momentum that     #
> #  would have carried the lattice uphill in potential energy,         #
> #  allowing the lattice to beginning falling downhill again.          #
> #                                                                     #
> #######################################################################
> 
> # Relax lattice
> 
> # Read potential for nial
> read nial.pot
> 
> # Make repeating box and lattice (in units of a0)
> box 6 6 6
> particle 2
> 1 0.25 0.25 0.25
> 2 0.75 0.75 0.75
> dup 5   1 0 0
> dup 5   0 1 0
> dup 5   0 0 1
> 
> # Scale up to units of angstroms (2.8712 unit cell)
> scale 2.8712
> 
> # Save energies from every dynamics step in file "timestep.e'
> esave 10 relax.e
> 
> # Set particle masses (in atomic mass units)
> select type 1
> mass 58.71
> select type 2
> mass 26.982
> 
> # Set adiabtic simulation at starting temperature of 200K
> clamp -1
> itemp 1500
> 
> #  This may not be the optimum step size
> dtime  1e-15
> 
> #  Equilibrate at 1500K for 1500 steps
> write rcv relax.rcv
> write cor relax.cor
> write relax.rdf rdf 100 0 10
> repeat 15
>    cmd 100
>    write rcv +relax.rcv
>    write cor +relax.cor
>    write +relax.rdf rdf 100 0 10
> end
> 
> #  Quench for 1500 steps
> repeat 15
>    quench 100
>    write rcv +relax.rcv
>    write cor +relax.cor
>    write +relax.rdf rdf 100 0 10
> end
> 
> ***************************************************************************************
> 
> Looking forward for your help.
> 
> Thanks in advance.
> 
> With best regards,
> Apu

Dear XMD users,
Please help me in using the RDF command.
Suppose I want to calculate the RDF during quenching (example file:
relax.xm). How should I use the RDF command in this case?

I tried in the following way but not getting the RDF!

#######################################################################
#                                                                     #
#  Example:  Relaxing a lattice using CMD and QUENCH commands         #
#                                                                     #
#######################################################################
#                                                                     #
#    This example shows a method for relaxing a lattice to a low      #
#  energy state.  This is done by first performing a molecular        #
#  dynamics run at a moderate or low temperature (in this case 200K)  #
#  followed by a QUENCH command.  The QUENCH command acts like a      #
#  normal adiabatic (constant energy, with CLAMP set to -1)           #
#  molecular dynamics run only while the potential energy drops.      #
#  When the potential energy starts to rise, all the atom velocities  #
#  are automatically set to zero.  This removes the momentum that     #
#  would have carried the lattice uphill in potential energy,         #
#  allowing the lattice to beginning falling downhill again.          #
#                                                                     #
#######################################################################

# Relax lattice

# Read potential for nial
read nial.pot

# Make repeating box and lattice (in units of a0)
box 6 6 6
particle 2
1 0.25 0.25 0.25
2 0.75 0.75 0.75
dup 5   1 0 0
dup 5   0 1 0
dup 5   0 0 1

# Scale up to units of angstroms (2.8712 unit cell)
scale 2.8712

# Save energies from every dynamics step in file "timestep.e'
esave 10 relax.e

# Set particle masses (in atomic mass units)
select type 1
mass 58.71
select type 2
mass 26.982

# Set adiabtic simulation at starting temperature of 200K
clamp -1
itemp 1500

#  This may not be the optimum step size
dtime  1e-15

#  Equilibrate at 1500K for 1500 steps
write rcv relax.rcv
write cor relax.cor
write relax.rdf rdf 100 0 10
repeat 15
   cmd 100
   write rcv +relax.rcv
   write cor +relax.cor
   write +relax.rdf rdf 100 0 10
end

#  Quench for 1500 steps
repeat 15
   quench 100
   write rcv +relax.rcv
   write cor +relax.cor
   write +relax.rdf rdf 100 0 10
end

***************************************************************************************

Looking forward for your help.

Thanks in advance.

With best regards,
Apu

 Today I had written a simple program for performing copper with no defects
under external tensile force. But I got one error: electron density
(1.000426e+02) out of range [0.000000e+00, 1.000000e+02]for atom 1 (type 1).
 Maybe the tensile force is too small? or else.
 I got the stress values,but this is not the true stress. Should I divide the
 gotten stress values by volume per atom? Could XMD_user give me an introduction
 about getting Stress-Strain curve?
 Whether my programm is right or should it be changed?
 Thanks!
 
 
 
 
 
 
 
 #  Copper with no defects under external tensile force
 # Read potential for Cu
 read  /root/Desktop/XMD/potential/Cu_potetable.txt
 # Make repeating box and lattice
 box 6 6 6
 particle 4
 dup 5 1 0 0
 dup 5 0 1 0
 dup 5 0 0 1
 # Scale up to units of angstroms (3.61 unit cell)
 scale 3.61
 #set particle masses
 mass 63.55
 #select two layers one is the first layer in z direction, another is the last
 layer in z direction
 select layer z 12 1 12
 ***  NUMBER SELECTED 144
 #set extforce to the selected atoms on first and last layers,unit is erg.
 extforce 0 0 10000
 # write extforce in file
 write sel file cuforce extforce
 dtime 5e-15
 # Set adiabatic simulation (total energy conserved)
 clamp -1
 esave 10 ext_cu.e
 ssave 10 custress.str
 cmd 1500
 ERROR:  Electron density (1.000426e+02) out of range [0.000000e+00,
 1.000000e+02]for atom 1 (type 1).
 
 TIME INFORMATION
    Ending   Time: 11/01/2006   18:30:50
    Elapsed  Time: 0 min 01 sec
 
 ERROR STATISTICS
    Number of Fatal Errors:               1   <=======  !!!
    Number of Unknown Command Errors:     0
    Number of Misc. Warnings:             0
 

Today I had written a simple program for performing copper with no defects under
external tensile force. But I got a error: electron density (1.000426e+02) out
of range [0.000000e+00, 1.000000e+02]for atom 1 (type 1).
Maybe the tensile force is too small? or else.
I got the stress values,but this is not the true stress. Should I divide the
gotten stress values by volume per atom? Could XMD_user give me an introduction
about getting Stress-Strain curve?
Whether my programm is right or should it be changed?
Thanks!







#  Copper with no defects under external tensile force
# Read potential for Cu
read  /root/Desktop/XMD/potential/Cu_potetable.txt
# Make repeating box and lattice
box 6 6 6
particle 4
dup 5 1 0 0
dup 5 0 1 0
dup 5 0 0 1
# Scale up to units of angstroms (3.61 unit cell)
scale 3.61
#set particle masses
mass 63.55
#select two layers one is the first layer in z direction, another is the last
layer in z direction
select layer z 12 1 12
***  NUMBER SELECTED 144
#set extforce to the selected atoms on first and last layers,unit is erg.
extforce 0 0 10000
# write extforce in file
write sel file cuforce extforce
dtime 5e-15
# Set adiabatic simulation (total energy conserved)
clamp -1
esave 10 ext_cu.e
ssave 10 custress.str
cmd 1500
ERROR:  Electron density (1.000426e+02) out of range [0.000000e+00,
1.000000e+02]for atom 1 (type 1).

TIME INFORMATION
   Ending   Time: 11/01/2006   18:30:50
   Elapsed  Time: 0 min 01 sec

ERROR STATISTICS
   Number of Fatal Errors:               1   <=======  !!!
   Number of Unknown Command Errors:     0
   Number of Misc. Warnings:             0

You simulate Si by using the Tersoff potential.  You can see an example
that uses the Tersoff potential here, 

   http://xmd.sourceforge.net/examples/csi.xm.txt

What you need to change is 

  (1)  Add this at the beginning of your input file, 

          #  Switch on Tersoff C-Si potential
          potential set tersoff

       This must be before any command which calculates force or energy,
       in other words, the command 'cmd'.  Note that Si does not use 
       EAM, but the built-in Tersoff potential.

  (2) Change the line
       calc Si=1
      to
       clac Si=2
     In the Tersoff potential, type 1 is Carbon, type 2 is Silicon.

I believe that after you make those changes, your simulation should
work.

- Jon
   

On Tue, 2006-10-31 at 15:37 +0800, 042...@po... wrote:
> i want to simulate the motion of Si atom at a constant temp
> it is my xmd file
> 
> calc  MassSi=28.086
> calc  DTIME=0.8e-15
> calc Si=1
> calc A0=5.4307
> box 2 2 2
> fill particle  8
>  Si  1/8 1/8 1/8
>  Si  1/8 5/8 5/8
>  Si  5/8 1/8 5/8
>  Si  5/8 5/8 1/8
>  Si  3/8 3/8 3/8
>  Si  3/8 7/8 7/8
>  Si  7/8 3/8 7/8
>  Si  7/8 7/8 3/8
> fill cell
> 1 0 0
> 0 1 0
> 0 0 1
> fill go
> scale A0
> write particle
> 
> select type Si
> mass MassSi
> 
> clamp 300
> itemp 300
> 
> dtime DTIME
> 
> write cor velocity.cor
> 
> repeat 50
>    cmd 20
>    write cor +velocity.cor
> end
> 
> what is the necessary change?
> do i need a potential file of Si? if so, how to create it?
> 
> -------------------------------------------------------------------------
> Using Tomcat but need to do more? Need to support web services, security?
> Get stuff done quickly with pre-integrated technology to make your job easier
> Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
> http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
> _______________________________________________
> Xmd-support mailing list
> Xmd...@li...
> https://lists.sourceforge.net/lists/listinfo/xmd-support

My project is simulating the deformation of copper under the external force. But
I don't understand the commands "EXTFORCE" and "EXSPRING". So I can't give the
loading to copper box. I had not found a similar example in Examples folder.
Could somebody tell me an introduction about this command? Could somebody give
me an example,where the deformation was made by using external force(compressed
or tensile force).
Another question is about Stress-Strain curve. The stress vales from the SSAVE
works can be directly used to make Stress-Strain curve or not? Could somebody
help me?
Thanks!

i want to simulate the motion of Si atom at a constant temp
it is my xmd file

calc  MassSi=28.086
calc  DTIME=0.8e-15
calc Si=1
calc A0=5.4307
box 2 2 2
fill particle  8
 Si  1/8 1/8 1/8
 Si  1/8 5/8 5/8
 Si  5/8 1/8 5/8
 Si  5/8 5/8 1/8
 Si  3/8 3/8 3/8
 Si  3/8 7/8 7/8
 Si  7/8 3/8 7/8
 Si  7/8 7/8 3/8
fill cell
1 0 0
0 1 0
0 0 1
fill go
scale A0
write particle

select type Si
mass MassSi

clamp 300
itemp 300

dtime DTIME

write cor velocity.cor

repeat 50
   cmd 20
   write cor +velocity.cor
end

what is the necessary change?
do i need a potential file of Si? if so, how to create it?

i wanna simulate the motion of atom at a constant temp
i should use command itemp and what else?

i have typed
select type Si
mass MassSi
itemp 300
dtime DTIME

thank you for your help

Hello Jon,

I'm sorry ,I have a question about the commands of XMD. I would like to simulate
the deformation of copper under the external force. But I don't understand the
command "EXTFORCE". So I can't give the force to copper box. I had not found the
similar example in the Examples folder. Could you tell me an introduction about
this command? Could you give me an example,where the deformation was made by
using external force(compressed or tensile force).
Thanks!!

Best regards


Kai Geng























> Send Xmd-support mailing list submissions to
> 	xmd...@li...
> 
> To subscribe or unsubscribe via the World Wide Web, visit
> 	https://lists.sourceforge.net/lists/listinfo/xmd-support
> or, via email, send a message with subject or body 'help' to
> 	xmd...@li...
> 
> You can reach the person managing the list at
> 	xmd...@li...
> 
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Xmd-support digest..."
> 
> 
> Today's Topics:
> 
>    1. Question (kai...@st...)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Thu, 19 Oct 2006 19:18:27 +0200
> From: kai...@st...
> Subject: [Xmd-support] Question
> To: xmd...@li...
> Message-ID: <116...@po...>
> Content-Type: text/plain; charset=gb2312
> 
> 
> 
> When I oppened XMD in LINUX(FEDORA 5),in the Linux_shell it said "not using
> pthread library".What this means? Could you help me and send me a detaily
> command list(from XMD beginning to end of a small sample)? Thank you very
> much!!! 
> 
> 
> 
> ------------------------------
> 
> -------------------------------------------------------------------------
> Using Tomcat but need to do more? Need to support web services, security?
> Get stuff done quickly with pre-integrated technology to make your job
> easier
> Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
> http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
> 
> ------------------------------
> 
> _______________________________________________
> Xmd-support mailing list
> Xmd...@li...
> https://lists.sourceforge.net/lists/listinfo/xmd-support
> 
> 
> End of Xmd-support Digest, Vol 4, Issue 6
> *****************************************
> 

i wanna simulate the motion of atom at a constant temp
i should use command itemp
what else?
thank you for your help

It is not a problem when you see the message

  "Not using pthread library."

when running XMD from the shell.

This just means that XMD will only use one CPU (or only one core if you
have one of the new multi-core chips).

If you compile XMD with the pthread library (by using "./configure
--with-pthread" instead of just "./configure" alone), then XMD can use
multiple cores or CPUs to speed up calculation, but *only* when using an
EAM potentail.  Neither the pure Pair potentials, nor the Tersoff or
Stillinger-Weber potentials have not been parallelized in XMD. 


- Jon

On Thu, 2006-10-19 at 19:18 +0200, kai...@st... wrote:
> 
> When I oppened XMD in LINUX(FEDORA 5),in the Linux_shell it said "not using
> pthread library".What this means? Could you help me and send me a detaily
> command list(from XMD beginning to end of a small sample)? Thank you very much!!! 
> 
> -------------------------------------------------------------------------
> Using Tomcat but need to do more? Need to support web services, security?
> Get stuff done quickly with pre-integrated technology to make your job easier
> Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
> http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
> _______________________________________________ Xmd-support mailing list Xmd...@li... https://lists.sourceforge.net/lists/listinfo/xmd-support

When I oppened XMD in LINUX(FEDORA 5),in the Linux_shell it said "not using
pthread library".What this means? Could you help me and send me a detaily
command list(from XMD beginning to end of a small sample)? Thank you very much!!! 

I've modified the example of a C-Si diamond lattice at

   http://xmd.sourceforge.net/examples/csi.xm.txt

below to give a Si diamond lattice,


#  Form diamond unit cell
calc Si=2
calc A0=5.4307
box 6 6 6
fill particle  8
 Si  1/8 1/8 1/8
 Si  1/8 5/8 5/8
 Si  5/8 1/8 5/8
 Si  5/8 5/8 1/8
 Si  3/8 3/8 3/8
 Si  3/8 7/8 7/8
 Si  7/8 3/8 7/8
 Si  7/8 7/8 3/8
fill cell
1 0 0
0 1 0
0 0 1
fill go
scale A0
write particle


Note that when using the Tersoff potential (see the URL above for an
example), the atom type for Si is 2 (that's why I call it the C-Si
potential, C is 1, Si is 2).

In the above example, the Si diamond lattice created is 6x6x6 unit
cells.  The fill commands are scaled to yield a lattice of with a unit
cell of 1 Angstrom, to make the numbers easier.

After the 'fill go' command, the 'scale' command converts the lattice
and box to the required unit cell length, 5.4307.

Note that the diamond structure is equivalent to two interpenetrating
FCC lattices, displaced in the 111 direction by 1/4 of the FCC lattice
parameter.  This is how the coordinates in the example were generated,
there is on FCC lattice with an origin at 1/8,1/8,1/8, and a second at
3/8,3/8,3/8.

Also note that when creating particles, it is best to translate their
positions so that they do not lie on the surface, edge or corner of the
repeating cell, otherwise the slightest vibration can send some atoms
from one repeating boundary to the opposite repeating boundary, and back
again, making it difficult to visualize the atom positions when they are
graphically displayed.  In the example above, no atom is closer to the
repeating boundary then 1/8 of a unit cell.

- Jon


On Sun, 2006-10-15 at 14:11 +0800, 042...@po... wrote:
> i want to make a silicon sample using in xmd,
> what i should do and can somebody send me a sample of silicon
> or others else?
> thank you

i want to make a silicon sample using in xmd, 
what i should do and can somebody send me a sample of silicon
or others else?
thank you

i want to make a silicon sample using in xmd, 
what i should do and can somebody send me a sample of silicon
or others else?
thank you

calc a=5.4307
calc cellnumber=1
calc boxlength=a*cellnumber
box boxlength boxlength boxlength
FILL PARTICLE 18
1  0.0000  0.0000  0.0001
1  0.0000  2.7153  2.7153
1  2.7153  2.7153  0.0000
1  2.7153  0.0000  2.7153
1  4.0730  1.3577  4.0730
1  1.3577  1.3577  1.3577
1  1.3577  4.0730  4.0730
1  4.0730  4.0730  1.3577
1  0.0000  5.4307  5.4307
1  2.7153  5.4307  2.7153
1  2.7153  2.7153  5.4307
1  5.4307  2.7153  2.7153
1  5.4307  0.0000  5.4307
1  5.4307  5.4307  0.0000
1  5.4307  5.4307  5.4307
1  0.0000  0.0000  5.4307
1  0.0000  5.4307  0.0000
1  5.4307  0.0000  0.0000
FILL CELL
a 0 0
0 a 0
0 0 a
FILL GO
surface off x y z
typename 1 SI
write xmol Si.xyz

Do anyone have silicon sample for xmd ?
thank you

Dear xmd users,

I noticed that the developer of XMD had given up compilation on Windows 
system from a certain version.  If  use Microsoft Visual C++,  a lot  of 
changes on this program may be needed. However, I  think  it  may be  a  
good idea to compile it by using  GCC and utility MAKE for windows xp. 
They can be downloaded on the following page:

http://www.mingw.org/download.shtml#hdr2

So far I have not tried, if you succeed in compiling it, please tell me.


Best,

Dr. Hongbo Liu


xmd...@li... wrote:
> Send Xmd-support mailing list submissions to
> 	xmd...@li...
>
> To subscribe or unsubscribe via the World Wide Web, visit
> 	https://lists.sourceforge.net/lists/listinfo/xmd-support
> or, via email, send a message with subject or body 'help' to
> 	xmd...@li...
>
> You can reach the person managing the list at
> 	xmd...@li...
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Xmd-support digest..."
>
>
> Today's Topics:
>
>    1. how to compile xmd? (042...@po...)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 27 Sep 2006 23:34:38 +0800
> From: <042...@po...>
> Subject: [Xmd-support] how to compile xmd?
> To: xmd...@li...
> Message-ID: <1ec...@ms...>
> Content-Type: text/plain; charset=us-ascii
>
> i want to know how to compile xmd and get xmd.exe.
> i downloaded the source code. can i use Microsoft Visual C++
> 6.0 to compile and execute xmd? and which files should i use?
> thank you
>
>
>
> ------------------------------
>
> -------------------------------------------------------------------------
> Take Surveys. Earn Cash. Influence the Future of IT
> Join SourceForge.net's Techsay panel and you'll get the chance to share your
> opinions on IT & business topics through brief surveys -- and earn cash
> http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV
>
> ------------------------------
>
> _______________________________________________
> Xmd-support mailing list
> Xmd...@li...
> https://lists.sourceforge.net/lists/listinfo/xmd-support
>
>
> End of Xmd-support Digest, Vol 3, Issue 2
> *****************************************
>
>
>   

i want to know how to compile xmd and get xmd.exe.
i downloaded the source code. can i use Microsoft Visual C++
6.0 to compile and execute xmd? and which files should i use?
thank you

I want to ask how i can install XMD in WinXP. I had 
downloaded and unzipped the XMD 2.5.34 Source Code via 
http://xmd.sourceforge.net/download.html, but i can't find 
any install file. 
thank you for your help

I managed to compile xmd and xmdview on OS X, but I
had to make some minor edits.

Problem #1
==========

There is a round() function in grdevsub.c, which
conflicts with the C99 round() function implemented by
gcc 4.0.1, causing the somewhat cryptic error message
"conflicting types for 'round'." This was fixed by
renaming the function to round2int().

Problem #2
==========

cdmd.c #include's the file "values.h," which is
apparently considered obsolete on the BSDs, including
OS X. I replaced "values.h" with "float.h" and
replaced MINDOUBLE with DBL_MIN. I am not so sure that
this is the best solution, since I'm not sure if
"float.h" is supported on AIX, and the code that
contained MINDOUBLE is already bracketed by #if
0/#endif, so it might not be worth juggling header
files, anyway.

With those changes in place, xmd compiles and appears
to run OK. When running xmd on the examples included
in the tarball, I get results like this:

Original examples/csi/csi.e, first few lines:

     1 -7.031815e+04 -7.180604e+04 +1.487888e+03
+0.000000e+00
     2 -7.032164e+04 -7.175526e+04 +1.433618e+03
+0.000000e+00
     3 -7.032037e+04 -7.167360e+04 +1.353223e+03
+0.000000e+00
     4 -7.032095e+04 -7.156671e+04 +1.245767e+03
+0.000000e+00
     5 -7.032034e+04 -7.143194e+04 +1.111594e+03
+0.000000e+00
     6 -7.032108e+04 -7.126660e+04 +9.455254e+02
+0.000000e+00
     7 -7.032094e+04 -7.108488e+04 +7.639437e+02
+0.000000e+00
     8 -7.032039e+04 -7.091126e+04 +5.908693e+02
+0.000000e+00
     9 -7.032077e+04 -7.076984e+04 +4.490754e+02
+0.000000e+00
    10 -7.032065e+04 -7.067854e+04 +3.578884e+02
+0.000000e+00

Newer examples/csi/csi.e after running xmd on OS X,
first few lines:

     1 -7.031805e+04 -7.180568e+04 +1.487638e+03
+0.000000e+00
     2 -7.032161e+04 -7.175384e+04 +1.432229e+03
+0.000000e+00
     3 -7.032032e+04 -7.166677e+04 +1.346448e+03
+0.000000e+00
     4 -7.032041e+04 -7.153469e+04 +1.214276e+03
+0.000000e+00
     5 -7.032076e+04 -7.135121e+04 +1.030453e+03
+0.000000e+00
     6 -7.032115e+04 -7.113936e+04 +8.182155e+02
+0.000000e+00
     7 -7.031913e+04 -7.093275e+04 +6.136134e+02
+0.000000e+00
     8 -7.032047e+04 -7.076435e+04 +4.438840e+02
+0.000000e+00
     9 -7.031987e+04 -7.065923e+04 +3.393568e+02
+0.000000e+00
    10 -7.032023e+04 -7.063366e+04 +3.134322e+02
+0.000000e+00

I'm not sure if the discrepancies in results are to be
expected or a sign of subtle problems in the OS X
binary.


__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 

Good Morning

I would like to define an Einstein Crystal by means of xmd, but I am a
little confused with the extforce and extspring commands. How could it be
possible?

With kind regards


Luis

Dear XMD users,

I do not have the original reference. However I extracted all the=20
formula from XMD program and published it on Scripta Mater 42(200),=20
189-195 on the request of referee=B4s comment.

Best,

Dr. Hongbo Liu

Instituto Mexicano del Petroleo
Eje Central Lazaro Cardenas No.152, Col.San Bartolo Atepehucan,
CP 07730, Mexico, D.F., Mexico
Tel:52-55-91756424(O);52-55-55872927(H)=20
Email:hb...@im...; h_...@ya...



xmd...@li... wrote:
> Send Xmd-support mailing list submissions to
> 	xmd...@li...
>
> To subscribe or unsubscribe via the World Wide Web, visit
> 	https://lists.sourceforge.net/lists/listinfo/xmd-support
> or, via email, send a message with subject or body 'help' to
> 	xmd...@li...
>
> You can reach the person managing the list at
> 	xmd...@li...
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Xmd-support digest..."
>
>
> Today's Topics:
>
>    1. reference to MD algorithm (Alexander Ovsyannikov)
>
> --__--__--
>
> Message: 1
> From: "Alexander Ovsyannikov" <oll...@gm...>
> To: <xmd...@li...>
> Date: Fri, 26 May 2006 12:23:27 +0300
> Subject: [Xmd-support] reference to MD algorithm
>
> Dear XMD users!
> Could you prompt me reference to the detail description of algorithm, u=
sed
> XMD for MD integration of the equations of motion?
> Thanking you.
>
> Ovsjannikov Alexander.
>
>
>
>
> --__--__--
>
> _______________________________________________
> Xmd-support mailing list
> Xmd...@li...
> https://lists.sourceforge.net/lists/listinfo/xmd-support
>
>
> End of Xmd-support Digest
>
>
>  =20