Hello,
I am trying to simulate rubidium diffusion in silica and oxides such as
zirconia, alumina, tantalum pentoxide and titanium dioxide.
I need help with input file, simulation box creation. Can you please send
me an input script i can modify for use?.
How do is use the example command below, where is the input file for this
example. Thanks, using the windows exe version of lammps.
prd parallel replica dynamics of a vacancy diffusion in bulk Si
Thanks
Hello,
I am trying to simulate rubidium diffusion in silica and oxides such as
zirconia, alumina, tantalum pentoxide and titanium dioxide.I need help with input file, simulation box creation. Can you please send
me an input script i can modify for use?.
sorry, but no. if you want to learn how to use LAMMPS
for MD, you can start with the example inputs provided
and the slowly build up your expertise. there are no
shortcuts to learning a craft.
How do is use the example command below, where is the input file for this
example. Thanks, using the windows exe version of lammps.prd parallel replica dynamics of a vacancy diffusion in bulk Si
if you don't know how to run a basic input, you definitely
should not start with a complex method like PRD.
you probably also want to use something better than
a (sad) windows box.
axel.
Thanks, but your response was facetious and at best useless.
Thanks, but your response was facetious and at best useless.
answers to questions can only be as good as the questions themselves.
being disrespectful to well intended advice coming from somebody
with a long-lasting experience in helping people doesn't help either.
please check out http://lammps.sandia.gov/guidelines.html
and ask more specific questions, and you'll get specific answers.
thanks,
axel.
I have done a lot of programming and my assessment is that a better user
interface is needed for this code, I've seen lots of complaints bugs and
errors about it so I will probably build my own code...work on your
customer service it's not the only game in town and definitely not the
most useful.
I have done a lot of programming and my assessment is that a better user
interface is needed for this code,
well, that is an opinion and everybody is entitled to one.
I've seen lots of complaints bugs and errors about it
you won't see many people reporting that it works for
them. the important issue is that people report problems
and that bugs get fixed and quickly so.
so I will probably build my own code...
best of luck. seriously.
there is nothing more inspiring than
somebody else doing a better job.
work on your customer service it's not the only
well, if you are disappointed with my way
of responding to questions, that is fine.
there are more people on this list and
perhaps somebody can provide a more
helpful response to you. don't mistake
a single person for the software. nobody
gets paid for answering e-mails, same
as you got the software for free. having
to occasionally deal with unprofessional
boneheads like me is part of the deal.
game in town and definitely not the most useful.
the world would be a sad place, if there was only
one kind of everything. if people are more satisfied
using a different package, more power to them.
i guess i'll have to get back to hack the
next user-un-friendly feature into the
package now.
axel.
p.s.: have you looked at the source
package?
Comments below.
Steve
Hello,
I am trying to simulate rubidium diffusion in silica and oxides such as
zirconia, alumina, tantalum pentoxide and titanium dioxide.
You need to figure out what potential(s) are suitable for these
materials, and if LAMMPS has them. COMB and this page:
http://lammps.sandia.gov/bench.html#potentials
is a good place to start.
I need help with input file, simulation box creation. Can you please send
me an input script i can modify for use?.
There are dozens of input scripts in the examples dir of the distro.
How do is use the example command below, where is the input file for this
example. Thanks, using the windows exe version of lammps.prd parallel replica dynamics of a vacancy diffusion in bulk Si
See examples/prd.
Dear iquarrie
Hopefully you will release the code you build in the future under the GPL. From your mail I understand that it will have
One more suggestion, it will be great if your customer service could include a few high performance clusters wherein not only inputs are provided, but also runs requested by customers are carried out and results post processed and presented in any form the customer wants.
With anticipation,
Manoj
Thanks Manoj,
I would take a look at what the industry is doing (its unfair comparison
as these folks actually get paid to deliver a product) try
http://www.scm.com/ and also some new capability for MDS using Nvidia
GPUs in conjunction with a certain University. Of coure there is also
Materials Studio. I am sure even those have bugs, so good luck, but at
least there is a friendlier interface.
Anyway meant well. My purpose was to find a tool that i could use for
reliable simulation, not tool building.
I can also get as much of the governing equations as possible into matlab
for simulation of the process. My experiments are very specific and I
suspect that the LAMMPS code may not be capable of running the
simulations, but will still give it a try. I understand that these models
may not yet exist for any simulator out there.
I suspect this may be the case with all the simulators out there and I may
have to descope to particular reaction parameters that are more
acheivable.
Take Care
I was being sarcastic… whic I thought was obvious.
My apologies for continuing this thread. This is my last word about it in this list. Steve, Axel, et al., Thank you the help and support you provide.
Best Regards
Manoj
I would take a look at what the industry is doing (its unfair comparison
as these folks actually get paid to deliver a product) try
http://www.scm.com/ and also some new capability for MDS using Nvidia
GPUs in conjunction with a certain University
I looked at the WWW site - it does look like a nice software
package. As you say however, it's a commercial package,
which means they have more time and resources to put
towards user interfaces, GUIs, etc.
LAMMPS is open-source software, so what you get is
what various people have contributed (for free). It would
be possible to "wrap" LAMMPS with better kinds of user
interfaces, including GUIs, on top of its library interface,
but someone would have to do the work. We'd be happy
to include/release such add-ons from you or anyone else
if you want to contribute ...
Steve
Steve,
Thanks,could possibly help in the future.
Lindsay