{"action":"created","issue":{"url":"https://api.github.com/repos/lammps/lammps/issues/17","labels_url":"https://api.github.com/repos/lammps/lammps/issues/17/labels{/name}","comments_url":"https://api.github.com/repos/lammps/lammps/issues/17/comments","events_url":"https://api.github.com/repos/lammps/lammps/issues/17/events","html_url":"https://github.com/lammps/lammps/issues/17","id":116664530,"number":17,"title":"pair srp + fix deform triclinic flip yes","user":{"login":"timsirk","id":15824809,"avatar_url":"https://avatars.githubusercontent.com/u/15824809?v=3","gravatar_id":"","url":"https://api.github.com/users/timsirk","html_url":"https://github.com/timsirk","followers_url":"https://api.github.com/users/timsirk/followers","following_url":"https://api.github.com/users/timsirk/following{/other_user}","gists_url":"https://api.github.com/users/timsirk/gists{/gist_id}","starred_url":"https://api.github.com/users/timsirk/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/timsirk/subscriptions","organizations_url":"https://api.github.com/users/timsirk/orgs","repos_url":"https://api.github.com/users/timsirk/repos","events_url":"https://api.github.com/users/timsirk/events{/privacy}","received_events_url":"https://api.github.com/users/timsirk/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/lammps/lammps/labels/enhancement","name":"enhancement","color":"84b6eb"}],"state":"open","locked":false,"assignee":{"login":"akohlmey","id":289251,"avatar_url":"https://avatars.githubusercontent.com/u/289251?v=3","gravatar_id":"","url":"https://api.github.com/users/akohlmey","html_url":"https://github.com/akohlmey","followers_url":"https://api.github.com/users/akohlmey/followers","following_url":"https://api.github.com/users/akohlmey/following{/other_user}","gists_url":"https://api.github.com/users/akohlmey/gists{/gist_id}","starred_url":"https://api.github.com/users/akohlmey/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/akohlmey/subscriptions","organizations_url":"https://api.github.com/users/akohlmey/orgs","repos_url":"https://api.github.com/users/akohlmey/repos","events_url":"https://api.github.com/users/akohlmey/events{/privacy}","received_events_url":"https://api.github.com/users/akohlmey/received_events","type":"User","site_admin":false},"milestone":null,"comments":6,"created_at":"2015-11-12T23:20:37Z","updated_at":"2015-11-19T00:25:19Z","closed_at":null,"body":"Pair srp fails with an error when used with combination of triclinic box + fix deform + flip yes + large strain. This happens due to the order that fix deform and fix srp occur in pre_exchange step. Currently fix srp is automatically invoked and runs ~last in pre_exchange. This patch allows the user to (optionally) define the order of fix srp in the input script. The doc page is also updated.\r\n\r\n[patch.26Oct15.txt](https://github.com/lammps/lammps/files/33445/patch.26Oct15.txt)\r\n"},"comment":{"url":"https://api.github.com/repos/lammps/lammps/issues/comments/157907875","html_url":"https://github.com/lammps/lammps/issues/17#issuecomment-157907875","issue_url":"https://api.github.com/repos/lammps/lammps/issues/17","id":157907875,"user":{"login":"akohlmey","id":289251,"avatar_url":"https://avatars.githubusercontent.com/u/289251?v=3","gravatar_id":"","url":"https://api.github.com/users/akohlmey","html_url":"https://github.com/akohlmey","followers_url":"https://api.github.com/users/akohlmey/followers","following_url":"https://api.github.com/users/akohlmey/following{/other_user}","gists_url":"https://api.github.com/users/akohlmey/gists{/gist_id}","starred_url":"https://api.github.com/users/akohlmey/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/akohlmey/subscriptions","organizations_url":"https://api.github.com/users/akohlmey/orgs","repos_url":"https://api.github.com/users/akohlmey/repos","events_url":"https://api.github.com/users/akohlmey/events{/privacy}","received_events_url":"https://api.github.com/users/akohlmey/received_events","type":"User","site_admin":false},"created_at":"2015-11-19T00:25:19Z","updated_at":"2015-11-19T00:25:19Z","body":"Wouldn't it be simpler and cleaner to just generally delete all atoms of type bptype at the beginning of a run and then create the mid-bond particles for that type? That would make the whole setup process independent from what is stored in a restart or data file (or trajectory file). There could be a warning that says \"Deleting X atoms of type Y. Replacing with Z mid-bond particles.\"  If somebody points bptype at a type with atoms to be kept is is a user error. I always dislike to make behavior of a program dependent on a particular process.\r\n\r\nI will look at how this could be done."}}