[lammps-users] How to improve communication between LAMMPS users, how to better support LAMMPS?

Dear LAMMPS users and developers,

As you may have noticed, the communication in this mailing list is rather one directional: many people ask questions, very few provide answers, and there are next to no “open” discussions.

We had started the LAMMPS category in the MatSci discourse forum with the expectation that a forum might encourage participation of a larger number of people better than the lammps-users mailing list. Sadly, that has not happened.

Thus I am writing this message to start a discussion in order to collect some feedback on what could be done to improve the situation. Having feedback from the people most affected is preferable over having to guess. Below are some discussion points:

  • Operating and moderating the mailing list and the forum at the same time is not going to work forever as it requires duplication of efforts. What speaks for closing the mailing list, what for making the LAMMPS categories in the forum read-only and only use it as a mailing list archive?

  • We need more participation from a larger number of LAMMPS users. Users with little experience should guide those new to LAMMPS, those with more experience should help those with less, and experts should focus on complicated topics or assist others to correct mistakes or provide additional insight. What could be done to encourage this? What are the reasons that people do not participate in discussions, even if they would know (part of) the answer?

  • LAMMPS has a large manual with lots of explanations and technical details, yet it seems that problems often arise because people don’t read enough of it, or have difficulties identifying the most relevant parts, or need more practical examples with explanations. What could be done by the LAMMPS community to improve this?

  • As a LAMMPS user, what are the problems that bother you the most? Where do you feel more effort should be spent? What would be a (scientific) software and community that could serve as an example for how the situation around LAMMPS could be improved?

  • As a developer working on software to be added to LAMMPS or writing a software that uses LAMMPS as a library or that is working on modifying LAMMPS, where do you see the biggest deficiencies? What would need to be done to make your development work easier?

  • As a long-time LAMMPS user or developer, which of the many changes that we have made over the last 5+ years have worked well for you? Where did LAMMPS go backwards and should revert to how things were done previously?

Please share your thoughts.

Many thanks in advance.

Dear Axel,
Thanks a lot for your mail and the call to all of us.
I am more familiar with the mailing list, but ready to move to the forum.
Regarding help to the newer users, I am willing to help, but I am not experienced with all the LAMMPS features. For increasing the number of people able to help, may be it is useful to categorize the level of questions. I mean that advanced users or developers answer only to complex questions leaving mid-experienced users (may be I belong to this category) to answer more basic questions. This is not so simple, since we have been accustomed that mainly you and also Steve, etc answer very quickly and in a very suitable and detailed way. And I am afraid not to be so efficiently relevant.
Regarding the ongoing development, I think since the introduction of using cmake it becomes easier to install LAMMPS. Since your last help on KOKKOS install I guess I have made progress relevant for helping other users.
Also the facility of local install both for linux and windows is very useful. The improved python facility is probably very useful for younger user and experienced python programming users. I have no experience and since I am 60 old I am not sure I will train more on Python.
I think LAMMPS is the most pedagogically trainable software. I have trained numerous students and graduate student which have been become autonomous with LAMMPS. So I think keeping the actual philosophy would be very beneficial to users.
This is what I have in mind at present.
Is it of help for you ?
Best regards and thanks again for your constant and generous help.

Pascal Brault
DR CNRS
GREMI UMR7344
CNRS-Université d’Orléans

The forum has a few advantages:

  • it has subcategories and tags, so people can better indicate what level of expertise they have and what kind of advice they are after
  • all communication remains in one place. one annoying thing of the mailing list is to remind people to respond to the list not only to me.
    in fact, on my smartphone I have typed the sentence “Please always respond to the mailing list and not only to individual people.” That I only have to type “Ple” now and then accept the remaining words of the sentence from auto-completion.
  • It has consistent typesetting and some smart way to quote (even to pieces from multiple previous replies in one message) and process links.
  • discussions on the same topic remain together
  • there is a nice “You may also be interested in …” feature

There is one big disadvantage:

  • you have to be registed to post. we have moderation open on the mailing list, so anybody can post when going through moderation. subscription only buys you that you bypass the moderation (unless you attach too large files).

Regarding help to the newer users, I am willing to help, but I am not experienced with all the LAMMPS features. For increasing the number of people able to help, may be it is useful to categorize the level of questions. I mean that advanced users or developers answer only to complex questions leaving mid-experienced users (may be I belong to this category) to answer more basic questions.

Many questions are from users with very little experience and often the first exchange is to guide them to ask more specific questions and better describe the problem as well as provide relevant information like LAMMPS version and platform and so on. It may be that my expectations are different since I have “grown up” with a different way of communication on mailing lists, where you were actually eager to see a question that you could respond to and prove to everybody else that you have learned something from them. This is one of the reasons why I am often struggling to respond in a sufficiently diplomatic way when people act very entitled.

This is not so simple, since we have been accustomed that mainly you and also Steve, etc answer very quickly and in a very suitable and detailed way. And I am afraid not to be so efficiently relevant.

I see. So part of the reason is that I am trying too hard? Well, I could try to make it a habit to respond only after nobody else has responded within a day or so.

I get the point about efficiency. Given the number of times I have responded on mailing lists over the years, I have seen a lot of people asking questions - and particularly asking questions where they were not very accurate in describing the problem - so it is much more routine to read between the lines and anticipate where an exchange is going, so that I can often guess what the next 2-3 questions would be and answer them all in one go.

[…]

Is it of help for you ?

yes, what I am hoping the most for is to actually have a bit of a real conversation, i.e. not always a question → answer two step.
I.e. use this discussion not only to learn more about how to improve, but also try to have a demonstration of how it could look like.

I am a believer in “learning by doing” and “guiding by example” philosophies, or in other words, I try to do everything so that I can learn from it, even if what I have in mind fails, and that I do not want to ask others to do something that I would not want to do myself.

I don’t know if my opinion is relevant as a basic/medium level LAMMPS user, but below are some of my comments.

Thank you for all the support, developers!

  • Operating and moderating the mailing list and the forum at the same time is not going to work forever as it requires duplication of efforts. What speaks for closing the mailing list, what is making the LAMMPS categories in the read-only forum and only use it as a mailing list archive?

Comment:

While I prefer the mailing list for convenience, I think the forum support could get a lot better in places. In the forum, the user can sort the field of his question (installation, errors, software calculations… etc). In addition, the person asking the question could rate their level in LAMMPS to encourage other users (more experienced and non-developers) to also answer the questions. If possible to implement, a user question evaluation scheme (such as Stack Overflow, for example) could rate it in terms of the effort it would take to solve it, helping developers to focus their time on the most relevant questions.

  • We need more participation from a larger number of LAMMPS users. Users with little experience should guide those new to LAMMPS, those with more experience should help those with less, and experts should focus on complicated topics or assist others to correct mistakes or provide additional insight. What could be done to encourage this? What are the reasons that people do not participate in discussions, even if they would know (part of) the answer?

Comment:

I believe that this situation is not only exclusive to LAMMPS, I follow other mailing lists from other software and see the same characteristics: who end up answering users’ questions in most cases are developers.

I am a basic/medium level LAMMPS user, but I confess that I could help newer users with the most basic questions by answering, for example, in the mailing list. However, as a Ph.D. candidate my time has been limited as I have ended up devoting my time to studying subjects that were not initially scheduled (it is a personal matter).

Another point is that I see that some users do not make the slightest effort to seek solutions to their problems, this ends up discouraging me to dedicate my time to help. Using Google, for example, it is possible to find the causes and solutions for almost all simulation errors in LAMMPS through answers already provided in the email list in previous situations. This should be a basic action on the part of users, but I have no idea why it doesn’t.

  • LAMMPS has a large manual with lots of explanations and technical details, yet it seems that problems often arise because people don’t read enough of it, or have difficulties identifying the most relevant parts, or need more practical examples with explanations. What could be done by the LAMMPS community to improve this?

Comment:

In fact, this tendency toward being lazy to seek information (even with its availability) is a recurrent feature in today’s world.

The first time I looked at the LAMMPS manual, I confess that I was startled by the large amount of information available, however, over time I got used to how to read it. Perhaps the look and the high amount of information discourage users from investigating their problems and looking for solutions. I don’t know how viable it would be to create a simpler version of the manual (teaching the user to look for information in the more complete manual available). In the manual, perhaps it could help if a FAQ (Frequently Asked Questions) were placed.

Nowadays, several LAMMPS tutorials can be found on youtube for new users (which include installation and basic simulations). When I started using LAMMPS 4 years ago, this type of content was more limited. In my opinion, promoting more this kind of content (videos) on the LAMMPS website itself can efficiently help new users, in addition to encouraging more experienced users to produce this kind of content (videos).

One of the easiest examples of tutorials to learn using LAMMPS for me was those by Mark A. Tschopp (https://icme.hpc.msstate.edu/mediawiki/index.php/LAMMPS_tutorials.html). I find that allocating tutorials on a page like this (wiki page) is more effective (for me) than presenting them in .pdf files or github links. Another way is the videos as previously mentioned (an example is the youtube channel LAMMPS Tube)

Emerson.

I don’t know if my opinion is relevant as a basic/medium level LAMMPS user, but below are some of my comments.

any feedback is relevant. even from people that are frustrated or disappointed or content with how everything is. in fact, it has been quite a while since the last time I needed to wear my “asbestos underwear” for being flamed.

for example, we have almost 1500 subscribers on this mailing list, but only a small subset posts questions (and not necessary a representative subset), so it is very difficult for me to assess how the community thinks.

Thank you for all the support, developers!

  • Operating and moderating the mailing list and the forum at the same time is not going to work forever as it requires duplication of efforts. What speaks for closing the mailing list, what is making the LAMMPS categories in the read-only forum and only use it as a mailing list archive?

Comment:

While I prefer the mailing list for convenience, I think the forum support could get a lot better in places. In the forum, the user can sort the field of his question (installation, errors, software calculations… etc). In addition, the person asking the question could rate their level in LAMMPS to encourage other users (more experienced and non-developers) to also answer the questions. If possible to implement, a user question evaluation scheme (such as Stack Overflow, for example) could rate it in terms of the effort it would take to solve it, helping developers to focus their time on the most relevant questions.

Perhaps some background on this. MatSci uses the “Discourse” software, which was designed by some of the people that were originally working on the Stackexchange software that drives Stack overflow and a whole bunch of other, similar sites. The intention behind stackexchange was to have a framework that would be something like a living FAQ, i.e. redundant questions are discouraged and the purpose would be to have the community figure out the best solutions for the given problem (due to up/down voting) and gamify the process by rewarding people make contributions that get upvoted.
Discourse, on the other hand, was started because its programmers felt that the stackexchange environment would not be sufficiently inclusive and encourage more open discussions. Hence some of the design decisions (e.g. you have likes, but no dislikes) and a more conversation oriented layout and handling of topics.

That said, there are several categories created already (and we could add more), but also, everybody can attach one or more tags to each topic so it is possible to have things flagged to identify what it is about quickly.

  • We need more participation from a larger number of LAMMPS users. Users with little experience should guide those new to LAMMPS, those with more experience should help those with less, and experts should focus on complicated topics or assist others to correct mistakes or provide additional insight. What could be done to encourage this? What are the reasons that people do not participate in discussions, even if they would know (part of) the answer?

Comment:

I believe that this situation is not only exclusive to LAMMPS, I follow other mailing lists from other software and see the same characteristics: who end up answering users’ questions in most cases are developers.

I am a basic/medium level LAMMPS user, but I confess that I could help newer users with the most basic questions by answering, for example, in the mailing list. However, as a Ph.D. candidate my time has been limited as I have ended up devoting my time to studying subjects that were not initially scheduled (it is a personal matter).

Another point is that I see that some users do not make the slightest effort to seek solutions to their problems, this ends up discouraging me to dedicate my time to help. Using Google, for example, it is possible to find the causes and solutions for almost all simulation errors in LAMMPS through answers already provided in the email list in previous situations. This should be a basic action on the part of users, but I have no idea why it doesn’t.

It is tempting to look at it from that perspective, but over the years I have figured out that there are other ways to look at people asking “obvious” questions.

  • when people are new to the community (which is much easier to see in the forum, BTW), they should be given some more leeway and then - as time progresses and they should be able to solve more (simple) problems on their own and then one can educate them unless they improve their effort, the amount of help given will eventually drop off (and that may be the point when expert help would be needed the most since the “simple” problems are already solved).

  • I have learned not to ask “how much will the other person benefit?” or “does that person deserve me spending the effort?”, but rather “is there something that I can learn?” and the answer to that is quite frequently “yes”. Often there are little unexpected twists and details and even for the most trivial questions it is sometimes useful to recheck the documentation and make some tests of your own. Beginners are untainted and can question everything and sometimes it is useful to go back and make certain that you have the right explanations for basic questions.

  • you can improve the confidence in what you know. you can practice how to argue with and convince somebody. both of which are tremendously helpful to prepare for a career in science. :wink:

  • LAMMPS has a large manual with lots of explanations and technical details, yet it seems that problems often arise because people don’t read enough of it, or have difficulties identifying the most relevant parts, or need more practical examples with explanations. What could be done by the LAMMPS community to improve this?

Comment:

In fact, this tendency toward being lazy to seek information (even with its availability) is a recurrent feature in today’s world.

The first time I looked at the LAMMPS manual, I confess that I was startled by the large amount of information available, however, over time I got used to how to read it. Perhaps the look and the high amount of information discourage users from investigating their problems and looking for solutions. I don’t know how viable it would be to create a simpler version of the manual (teaching the user to look for information in the more complete manual available). In the manual, perhaps it could help if a FAQ (Frequently Asked Questions) were placed.

A FAQ is mostly “legwork”. But I can say from personal experience that it can be extremely educational to prepare one. And particularly people with some but not too much experience are in a much better position to do this than experienced LAMMPS users or developers. What is needed is to understand why the questions are asked frequently and that requires remembering when you asked them yourself. One effective method is to dig through the mailing list archive and look for “interesting” questions and then summarize the responses and possibly try to implement some of the solutions (i.e. try to invent inputs for the problems and then see first hand how the proposed solution(s) play out). I have done that when I was learning to use the CPMD software and has helped me enormously to learn how to use it well.

Nowadays, several LAMMPS tutorials can be found on youtube for new users (which include installation and basic simulations). When I started using LAMMPS 4 years ago, this type of content was more limited. In my opinion, promoting more this kind of content (videos) on the LAMMPS website itself can efficiently help new users, in addition to encouraging more experienced users to produce this kind of content (videos).

since the LAMMPS developers are rarely looking for tutorials on LAMMPS :wink: it would be important for this, that people recommend those that are worth sharing.

One of the easiest examples of tutorials to learn using LAMMPS for me was those by Mark A. Tschopp (https://icme.hpc.msstate.edu/mediawiki/index.php/LAMMPS_tutorials.html). I find that allocating tutorials on a page like this (wiki page) is more effective (for me) than presenting them in .pdf

mind you that page is unmaintained for years now. I recently found that there is a github page by the same author with updated versions (as jupyter notebooks) at: https://github.com/mrkllntschpp/lammps-tutorials

files or github links. Another way is the videos as previously mentioned (an example is the youtube channel LAMMPS Tube)

thanks for sharing your observations and suggestions.

Thank you for your detailed and frank feedback.

Some selected comments and additional information below.

[…]

The forum usually ranks low on my google search results so that could be a reason that I haven’t used the forum to see solutions to issues.

this should change over time. we have requested that indexing will be changed, but the way the old archive at sandia was stored made it rank high over time. we have seen from the transition of the rest of www.lammps.org that updating the google index takes several months, even though we explicitly provided the information of what is moved where and new sitemaps and everything. for the mailing list archives we cannot do that, so that should take even longer. I am a bit surprised that it doesn’t happen faster, since the Discourse software is designed to “appeal” to google search bots.

Theoretically, we can bring back the archive in the same form how it had been on the Sandia servers, but it is a cumbersome process that had to be done manually and was only updated once every few months. The archive at sourceforge is updated instantly but sourceforge’s own privacy settings interfere with sorting e-mails properly in threads. The archive in the forum is updated usually within half an hour and both updates are automatic, so that is a big relief for managing it.

The problem with using the mailing list, at least for me, is searching for communications that were had before I joined the mailing list (before ~3 years). For example I have been looking up the discussions that were had on the convergence of Fix NPT in the past and it was very difficult to sort out the results as the ‘NPT’ keyword appeared in many search results which were not necessarily discussing issues specifically to fix NPT convergence. In short, I do not find the mailing list archives easy to navigate, which might be a reason newcomers find it difficult to get answers to teething problems.

This is where I believe that the forum format is beneficial:

  • you can reply to discussions that happened before you joined. you cannot reply to e-mails you never received.
  • anybody can “decorate” discussions in the forum with tags and I didn’t notice any limitations. so if people would start adding tags to discussions (e.g. fixnpt to discussions about fix npt, or barostat or similar) as they see them and search them, the situation would improve over time. this kind of “crowdsourcing” to add metadata to existing content can be very powerful and doesn’t require expert knowledge either
  • people can add “likes” to useful discussions and replies. the forum software will include that information in the ranking when searching for topics. again, that should bring the good stuff over time to the top.

In my mind, the reason that not many people are offering their take on the questions raised is because the developers seem to be doing one hell of a great job at quickly diagnosing an issue and providing recommendations where it is deserved. I have had instances where I have received harsh feedback (deservingly so in hindsight but discouraging as a beginner) to the questions that I have put forth as a beginner.

Therefore I am a bit more reluctant to offer my recommendations and I think twice before replying with even a simple ‘try this’ recommendation.

I believe that this is drawing the wrong conclusion. Being drastic and to the point is a way for people like me to save time and be more effective in training. Having to deal with frustration is a core part of research and even more so when doing simulations or “theoretical” work, because everything is difficult and takes a long time, when you have not fully understood the problem, but then it will go quickly after you understand it. So effectively, we are dooming ourselves to be 80-90% of the time frustrated because we still need to figure out what the problem is. But if you respond as a less experienced person, you usually have more time, so you can do this more gentle, have time to have more exchanges, make suggestions or ask questions instead of giving specific advice and all participants will benefit. As I mentioned elsewhere in one response. For the most part it takes a bit of courage to make mistakes in public. … and then this is one more point, where the forum has an advantage, because you can edit/correct or even retract a post when emails are forever. I have responded to a lot of emails of the many years in many mailing lists and have accepted that some of my mistakes will remain visible to people for eternity. Conclusion: make them “honest mistakes”, i.e. do the best you can. Nobody expects everybody to be perfect and to know all answers.

That being said, I have had instances where people have replied to me off the mailing list with helpful advice on solving ongoing issues and I have replied off the mailing list for very trivial issues being raised by juniors.

This is something that I worry about much. As an open community we all benefit from seeing how problems are solved. Doing this in private just goes against the collaborative spirit.

[…]

  1. I find it very surprising that forcefield retraining/developing modules are non-existent in LAMMPS given that every simulation needs tailoring of publicly available force fields to a given simulation scenario (I could be wrong about that, but I did actively look for it in the past but did not find it in the documentation). Commercial simulation codes seem to be providing some support modules for this though (ex:SCM for ReaxFF).

a) people have to provide that functionality
b) parameterization is a bit of a black art. people who do this often use ad hoc scripts and tools. to turn that into usable parameter files.
c) LAMMPS has many diverse potentials with different procedures and approaches to derivation of potential parameters. same as not having a GUI, to not get too deeply involved into force field development as a design decision that was made early on in LAMMPS development. If you have much rigid boundaries (e.g. predominantly use just one, biomolecular force field), it is much easier to provide tools to support the process like exists in the VMD/NAMD-verse for deriving custom CHARMM parameters: http://www.ks.uiuc.edu/Research/vmd/plugins/fftk/
d) LAMMPS has recently acquired a tool that can help significantly in debugging force field parameters: https://docs.lammps.org/fix_numdiff.html

  1. Digging through the mailing list is a bit more cumbersome in sourceforge compared to what we had earlier (I do not recall what it was) where you clicked Next at the bottom of the page and could see how the discussion progressed.

How about the archive in the MatSci forum?

https://matsci.org/c/lammps/lammps-users/30

When you browse the forum, it always presents messages under “You may also be interested in…”. I was hoping that that would help people to find relevant content even when they didn’t explicitly search for it.

Thanks again for your detailed thoughts.

Axel.

Note: I am cross-posting this from the LAMMPS forum on MatSci.org to reach all that have responded, but I would appreciate it if you’d rather respond in the forum than on the list.

Thanks to everybody that has shared their thoughts and given some feedback. This is much appreciated. Below are some conclusions and ideas for moving forward. Again, comments to those are highly welcome.

  • There needs to be a delicate balance between keeping what has been traditionally useful and attractive about LAMMPS, especially for more experienced users, with how information needs to be presented to inexperienced LAMMPS users. The development of LAMMPS reaches back to times where using MD coincided with most knowing well how to program and knowing how to read source code when documentation is lacking or to understand details of the implementation. On top of that, the complexity of systems and models and methods has significantly increased which adds to the burden of new users to find their way to using it correctly and well. So we need to re-think how to make people familiar with LAMMPS. My current thinking is that the manual, because of its level of detail, is not a good place for it, but rather some dedicated “new user” document might be a better way (alternatively it could be an additional section in the manual). This could be maintained as a separate git repository which would make it easier to have people contribute content. In contrast to the LAMMPS manual, which is only supposed how to use LAMMPS (cf. “driver’s manual”), this could be more focused to also learn MD basics, sort of a “Learning MD with LAMMPS” guide.

  • We need to try and better organize the “historic knowledge” and make it more accessible. As has been acknowledged multiple times, the mailing list archive is disorganized and using Google searches is not always very effective. However many errors and mistakes are recurring and beginners that do not do their due diligence are likely to repeat errors that many others made and ask questions that have been answered many times before. My current thinking is that this could be in a format somewhere in the middle between what stackoverflow has and a regular FAQ and a tutorial. One way to organize this would be not by features or keywords (like the manual) but rather by error messages. For each error message this could then provide a (minimal) example demonstrating how to create the error message (so unlike the examples bundled with LAMMPS which only show the correct input) it would demonstrate the failure and then - step by step - explain the source of the error(s) and resolve the issue. Since some error messages can be triggered by multiple different problems, there may be multiple different examples associated with the same error message. Suitable examples could be “harvested” from the mailing list archives and if this “document” would also be organized as a git repository, it would be easier to contribute and particularly easy for the LAMMPS developers to integrate contributions. Give how pervasive using git has become in any form of computational research, people should understand that learning to use it - at least at a basic level - is an extremely valuable skill.

  • One unsolved problem is how to acquire funding to spend time on maintaining LAMMPS and especially supporting users. To me personally (but that may just be my upbringing and socialization speaking) I view volunteering time to help others as a way to pay back for having access to the work of those before me. We have already discussed at length that this has changed. But my thinking is that we might try following some the path some other projects have taken.

  • For example, there could be a LAMMPS non-profit organization which could collect donations or contributions from individuals, research groups (as part of “service contracts” in the research grants), or companies as sponsors.

  • Under that umbrella also “for a fee” consulting could be offered or “for a fee” custom training and other services.

  • People that are in need of particular feature(s) but are not able to implement it themselves (for which there could be multiple possible reasons) could offer a “bounty” for those feature(s).

  • People applying for grants could consider adding a LAMMPS developer to their projects to both strengthen their proposal (if it would require code customization(s)) and divert some funding to LAMMPS maintenance. This could work on a small scale, but it may also be possible for larger “research infrastructure” projects that some funding agencies occasionally solicit. Again, there could be a mutual benefit: what makes people good developers is often interfering with being effective in writing grants and doing research projects. It is rather simple to join a team for a proposal, but it is a much bigger effort to set it up, not to mention that software maintenance on its own is rarely a topic for a successful proposal. Those usually have to be more “high-concept”.

  • We need some more “community building” activities. So far the major event in that respect is the LAMMPS workshop, but - because of the associated cost and effort - this is too infrequent and thus not very effective. This year’s “virtual” Workshop version, however, has been rather inspiring in that regard. It worked much better than we expected, the technical challenges were rather straightforward to meet, and there was a much larger participation (~750 actual participants from over 1000 registration requests, versus ~150 registrations at the last in-person event) and in the slack channel communication there was some signs of exchange and communication beyond what usually happens on the mailing list and forum. So my thinking is that we could have these “virtual” events more regularly, but with a much reduced agenda. Say, one presentation to changing topics and with changing focus (research results, development, tutorial) and some period of discussion and exchange. The biggest problem from the side of the LAMMPS developers is the effort required to organize this and particularly to maintain the slack channel (with the mailing list and forum, there is too much to handle already and people asking interactively usually require much more effort to respond to and tend to be more demanding, not to mention that - unlike with the forum or e-mail - one has to respond immediately and cannot let it sit or look something up first). That is why we purged the slack channel after the workshop. Doing the actual Zoom hosting and being available for a specific time and preparing the occasional talk, especially when summarizing recent developments or discussion ongoing plans and projects, is not so difficult.

Hi,

- There needs to be a delicate balance between keeping what has been
traditionally useful and attractive about LAMMPS, especially for more
experienced users, with how information needs to be presented to
inexperienced LAMMPS users. ...
some dedicated "new user" document might be a better way
... this could be more
focused to also learn MD basics, sort of a "Learning MD with LAMMPS" guide.

Discussion along these lines has occurred at many Amber developers' meetings.
What seems to be needed there is a driven individual to lead the effort since
many developers have interest and can volunteer some limited resources.
Perhaps an MD consortium could be formed ?

- We need to try and better organize the "historic knowledge" and make it
more accessible. ... One way to
organize this would be not by features or keywords (like the manual) but
rather by error messages. ... Suitable examples could
be "harvested" from the mailing list archives and if this "document" would
also be organized as a git repository,

Yes, the Amber community had that harvesting approach decades ago, but it
was so hard to keep up that it was put on ice. Maybe now with the more
collaborative www and newer tools it should make a comeback.

- One unsolved problem is how to acquire funding to spend time on
maintaining LAMMPS and especially supporting users.
... not to mention that software
maintenance on its own is rarely a topic for a successful proposal.

A problem across the computational science spectrum.

- We need some more "community building" activities. So far the major
event in that respect is the LAMMPS workshop, but - because of the
associated cost and effort - this is too infrequent and thus not very
effective. This year's "virtual" Workshop version, however, has been
rather inspiring in that regard. It worked much better than we expected,

Yes on "virtual". It's also easy for those with some modest aligned
interests to stop by and see what other communities are doing.

- One suggestion is a library of quick starts. A quick start here
would be like a stripped down tutorial, sparse on explanation, heavy
on command lines. The idea stems from the template approach to learning
and with the observation that somebody frequently wants to use some
small part of some big package to do something well in a completely
foreign context to that of the big package. A side effect of a library
of quick starts is a library of scripts.

Very very thanks for raising this concern.

Many ones have given suggestions. I also have few suggestions:

  1. When people post questions others are allowed to answer freely to that question whether it is correct or not. Because many people hesitate in answering those questions thinking it might be wrong and an expert will raise finger on it. This needs to be rethought. If someone answers whether it is correct or not, it will be like a discussion and no offensive comments will be given on that.

  2. Many times the problem is simple but Dr. axel makes it complicated like putting lots of questions on the asked question and people start hesitating in answering those questions. Example: I have one problem regarding hybrid potential and Dr. axel has questioned so many questions on models, potential parameters where you have taken, and lots. I think this is correct to check whether that person is taking the correct potential parameter or not, whether his model is accurate or not. But even answering those questions of axel that the parameter was taken from universal force field and model was modeled with material studio. He started questioning an understanding of the physics of lammps. Finally, I solved that problem by just changing isotropic material to anisotropic material in NPT ensemble use. So it’s a simple solution but Dr. axel makes it a lot complicated. And I believe he also can find this out. This makes me feel afraid of putting questions and taking participating in discussions. Because it’s not like the discussion, It feels like arguing with Dr. axel. I am sorry if Dr. axel feels this as bad but I really respect him and he has vast knowledge but if he will become a little soft, this platform will become heaven for LAMMPS users to discuss here freely.

  3. If someone puts questions, it should be discussed freely rather than putting comments that first learn the physics of molecular dynamics, I am not your supervisor, go and ask your supervisor, include me in your project, your supervisor is not talented, include a supervisor who has good knowledge of this, if you do not have any supervisor why you are doing this on your own and lots more. This should be stopped. A person is allowed to discuss freely any doubts without any hesitation then the platform will become a discussion platform.

  4. We feel afraid that might be discussion will become an argument and people will stop answering us.

I am sorry, my intention is not to hurt anyone but this is true and if these things will be addressed, this will improve the discussion on this platform.

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