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From t&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":30,"like_count":0,"has_summary":false,"last_poster_username":"JMian","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":25146,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12740,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Modeling interlayer LJ interactions with full periodic boundary conditions for single CG sheet","id":67055,"title":"Modeling interlayer LJ interactions with full periodic boundary conditions for single CG sheet","slug":"modeling-interlayer-lj-interactions-with-full-periodic-boundary-conditions-for-single-cg-sheet","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":"https://matsci.org/uploads/default/optimized/3X/4/6/46d8c61c3f1d8618b7715692d505448ad9098dab_2_1024x362.jpeg","created_at":"2026-04-15T06:26:34.404Z","last_posted_at":"2026-04-16T00:44:43.743Z","bumped":true,"bumped_at":"2026-04-16T00:44:43.743Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello all, \nI am working on a coarse-grained (CG) model of single-layer materials (similar to graphene) and computing the layer and multi-layer mechanics. In these models, it is standard to: \n\nexclude nonbonded interacti&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":35,"like_count":0,"has_summary":false,"last_poster_username":"YetionMars","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":24722,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Shear stress calculation","id":42559,"title":"Shear stress calculation","slug":"shear-stress-calculation","posts_count":18,"reply_count":12,"highest_post_number":18,"image_url":"https://matsci.org/uploads/default/original/2X/c/c700dde4d50210a7e71c972fdb8c640a5072de6e.png","created_at":"2022-05-27T19:50:37.065Z","last_posted_at":"2026-04-15T23:38:44.917Z","bumped":true,"bumped_at":"2026-04-15T23:38:44.917Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I’m running a simulation where I want to calculate the virial shear stress between particles that only interact via repulsive contact forces. 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As shown in the attached image, the monolayer starts bending significantly in the z-direction, forming large out-o&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":74,"like_count":2,"has_summary":false,"last_poster_username":"Akash1","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":24308,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":19130,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Doubt regarding LAMMPS","id":67025,"title":"Doubt regarding LAMMPS","slug":"doubt-regarding-lammps","posts_count":5,"reply_count":1,"highest_post_number":5,"image_url":null,"created_at":"2026-04-08T06:37:23.939Z","last_posted_at":"2026-04-09T02:29:13.813Z","bumped":true,"bumped_at":"2026-04-09T02:29:13.813Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello everyone, \nI needed some guidance on the calculation of the atomic position vector as a coarse variable. \nFor a scalar state function (say, for ex, potential energy), I calculate the running average using the comma&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":59,"like_count":1,"has_summary":false,"last_poster_username":"srtee","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":19807,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12288,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Using pair eam/alloy in adapt or adapt/fep","id":67009,"title":"Using pair eam/alloy in adapt or adapt/fep","slug":"using-pair-eam-alloy-in-adapt-or-adapt-fep","posts_count":5,"reply_count":2,"highest_post_number":5,"image_url":null,"created_at":"2026-04-02T12:02:23.598Z","last_posted_at":"2026-04-02T21:03:39.026Z","bumped":true,"bumped_at":"2026-04-02T15:28:36.862Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"LAMMPS version: 11Feb2026 \nHi, \nI am trying to compute the interfacial free energy in a biphase liquid-solid system using free energy parturbations. \nI am modelling both liquid and solid with EAM (eam/alloy ff). \nRight n&hellip;","visible":true,"closed":true,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":27,"like_count":1,"has_summary":false,"last_poster_username":"akohlmey","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":18141,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Applying compute temp/partial to rigid bodies: Does fix langevin + fix_modify work?","id":66981,"title":"Applying compute temp/partial to rigid bodies: Does fix langevin + fix_modify work?","slug":"applying-compute-temp-partial-to-rigid-bodies-does-fix-langevin-fix-modify-work","posts_count":8,"reply_count":6,"highest_post_number":8,"image_url":null,"created_at":"2026-03-20T13:53:01.472Z","last_posted_at":"2026-03-28T10:46:12.559Z","bumped":true,"bumped_at":"2026-03-28T10:46:12.559Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear LAMMPS community, \nI am trying to apply a directional thermostat (partial temperature control) to a group of rigid molecules. My goal is to thermostat the system only in the y and z directions, leaving the x directi&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":71,"like_count":0,"has_summary":false,"last_poster_username":"srtee","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":25020,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12288,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Fix bond/break breaks bonds and reports breakage incorrectly?","id":66979,"title":"Fix bond/break breaks bonds and reports breakage incorrectly?","slug":"fix-bond-break-breaks-bonds-and-reports-breakage-incorrectly","posts_count":12,"reply_count":7,"highest_post_number":12,"image_url":null,"created_at":"2026-03-20T13:20:19.802Z","last_posted_at":"2026-03-27T00:16:10.190Z","bumped":true,"bumped_at":"2026-03-27T00:16:10.190Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, LAMMPS community! \nI have a reason to think that LAMMPS fix bond/break either does not break bonds correctly or does not report the breakage correctly. \nI perform 1D stretching of a simulation box filled with a Kr&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"},{"id":1,"name":"bug-report","slug":"bug-report"}],"tags_descriptions":{},"views":106,"like_count":0,"has_summary":false,"last_poster_username":"wswgG","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":17041,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":13150,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":15979,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Stone–Wales Defect in Two-Dimensional Heterostructure: Problem in Equilibration","id":66989,"title":"Stone–Wales Defect in Two-Dimensional Heterostructure: Problem in Equilibration","slug":"stone-wales-defect-in-two-dimensional-heterostructure-problem-in-equilibration","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":"https://matsci.org/uploads/default/optimized/3X/f/f/fffb5fbb4af5cfdb649d5f956c767f5fbd404c47_2_1024x718.jpeg","created_at":"2026-03-24T08:21:38.183Z","last_posted_at":"2026-03-24T09:16:07.990Z","bumped":true,"bumped_at":"2026-03-24T09:16:07.990Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I am trying to simulate a Silicene-hBN bilayer heterostructure with a Stone-Wales defect. After running a fix nvt, during fix nve, I found that the system temperature suddenly jumped to a higher value. I have tried runni&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":34,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":22982,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":14575,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Bond angle calculation &amp; bond evolution during deformation using lammps","id":66988,"title":"Bond angle calculation & bond evolution during deformation using lammps","slug":"bond-angle-calculation-bond-evolution-during-deformation-using-lammps","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":"https://matsci.org/uploads/default/optimized/3X/3/5/3569697db166b604d0bc71e25d81f839bf4299e4_2_1024x691.jpeg","created_at":"2026-03-23T21:44:38.138Z","last_posted_at":"2026-03-24T05:51:25.815Z","bumped":true,"bumped_at":"2026-03-24T05:51:25.815Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello everyone, \nI am currently working on tensile deformation simulations using LAMMPS and had some queries of bond-related properties. \nI am particularly interested in tracking: \n\n\nEvolution of bond angles with strain \n&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":51,"like_count":1,"has_summary":false,"last_poster_username":"Akash1","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":24308,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"How to visualize region‐based walls (wall/gran) in LAMMPS?","id":60601,"title":"How to visualize region‐based walls (wall/gran) in LAMMPS?","slug":"how-to-visualize-region-based-walls-wall-gran-in-lammps","posts_count":7,"reply_count":5,"highest_post_number":7,"image_url":"https://matsci.org/uploads/default/optimized/3X/5/2/522cc19416476ab103d092913eb7fb3f9d868b87_2_1024x648.jpeg","created_at":"2025-02-08T12:17:20.423Z","last_posted_at":"2026-03-23T20:46:39.395Z","bumped":true,"bumped_at":"2026-03-23T20:46:39.395Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear LAMMPS developers, \nI’m having trouble visualizing walls (e.g., wall/gran) that are defined via regions or planes in LAMMPS. I came across some example images that mention using VMD for visualization, but I’m unsure&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":214,"like_count":7,"has_summary":false,"last_poster_username":"akohlmey","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":21181,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"NEMD temperature spiking to 1000K at grain boundary","id":66882,"title":"NEMD temperature spiking to 1000K at grain boundary","slug":"nemd-temperature-spiking-to-1000k-at-grain-boundary","posts_count":9,"reply_count":3,"highest_post_number":9,"image_url":"https://matsci.org/uploads/default/original/3X/5/2/52748cc7f558b756f6f1eb547a9fb090f4f3c0e7.png","created_at":"2026-02-23T03:29:03.243Z","last_posted_at":"2026-03-22T02:38:51.948Z","bumped":true,"bumped_at":"2026-03-22T02:38:51.948Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear LAMMPS experts, \nI am using heat add/subtract method to get a temperature profile across LiAlO2 using ReaxFF potentials for single crystal and bicrystal with grain boundary. 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For the test, I set up initial configuration and simulation script very simple and run the s&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"visibility_reason_id":1,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":64,"like_count":2,"has_summary":false,"last_poster_username":"Hayden_Jang","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":24985,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":14575,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":-1,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Invalid force field file format","id":42555,"title":"Invalid force field file format","slug":"invalid-force-field-file-format","posts_count":5,"reply_count":3,"highest_post_number":6,"image_url":null,"created_at":"2022-05-27T11:02:49.729Z","last_posted_at":"2026-03-13T06:45:01.691Z","bumped":true,"bumped_at":"2026-03-13T06:45:01.691Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear all, \nI am trying to use a ReaxFF from this paper. But I am getting the following error : \nERROR on proc 0: ffield.reax.ozone_oxi:86: Invalid force field file format (src/REAXFF/reaxff_ffield.cpp:584) \nLast command:&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":8,"name":"lammps","slug":"lammps"}],"tags_descriptions":{},"views":930,"like_count":0,"has_summary":false,"last_poster_username":"wlsgusdn52","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":14005,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":11544,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12740,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":24960,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Thermo every variable returned a bad timestep","id":66947,"title":"Thermo every variable returned a bad timestep","slug":"thermo-every-variable-returned-a-bad-timestep","posts_count":5,"reply_count":2,"highest_post_number":5,"image_url":null,"created_at":"2026-03-11T12:55:40.259Z","last_posted_at":"2026-03-11T15:39:19.840Z","bumped":true,"bumped_at":"2026-03-11T15:39:19.840Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I prepared the following restart scritp. \nread_restart    restart.run.750000.tio2.t1273.p1.01325   <span class=\"hashtag-icon-placeholder\"></span>LAMMPS</span> restart file \nSome constants\nvariable        tequi equal 1273          # equilibrium temperature, K \nvariable     &hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":57,"like_count":2,"has_summary":false,"last_poster_username":"rra","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":16234,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":12740,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"SWM4-NDP water model files for LAMMPS/Drude MD (.ff/.zmat/.xyz format)","id":66892,"title":"SWM4-NDP water model files for LAMMPS/Drude MD (.ff/.zmat/.xyz format)","slug":"swm4-ndp-water-model-files-for-lammps-drude-md-ff-zmat-xyz-format","posts_count":5,"reply_count":3,"highest_post_number":5,"image_url":null,"created_at":"2026-02-26T04:12:01.726Z","last_posted_at":"2026-03-09T09:45:48.547Z","bumped":true,"bumped_at":"2026-03-09T09:45:48.547Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello everyone, \nI am looking for an existing SWM4-NDP polarizable water model file in (.ff/.zmat/.xyz format) suitable for LAMMPS Drude simulations, preferably compatible with CL&amp;Pol-style workflows. \nI would greatly ap&hellip;","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"},{"id":75,"name":"forcefield","slug":"forcefield"}],"tags_descriptions":{},"views":68,"like_count":1,"has_summary":false,"last_poster_username":"srtee","category_id":41,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":18104,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12288,"primary_group_id":null,"flair_group_id":null}]}]}}