Release History Nanomaterial Mechanics Explorer (nanohub.org/tools/nanomatmech) NEW IN VERSION 2.1 (2018 Feb 22) Inputs change - Added more OpenKIM models, with now over 85 models available - Removed front page option to run multiple different velocity seeds (still available within advanced options) Outputs change - Ackland bond order local coordination (LAMMPS implementation) replaced with Polyhedral template matching (OVITO implementation) for per atom coloring. This method is more stable at high temperature and strain - Dislocation velocity removed for future update using OVITO Bug fixes - Barostat now correctly applied when no strain is used Miscellaneous - New front page images to better reflect default simulations - Updated software credits underlying the tool NEW IN VERSION 2.0.3 (2017 Aug 11) Inputs changes - New defaults of research examples for ultra-low stiffness martensitic metamaterial nanowires - Default dislocation systems strain (and run time) doubled - New screw dislocation defaults for annihilation exmample Bug fixes - Correction factor added for stress in nanowire structures - Equilibration removed for screw dislocation defaults Miscellaneous - Changed supercomputer submitted jobs from fixed walltime to linear estimation based on number of atoms NEW IN VERSION 2.0.2 (2017 Jun 09) Inputs changes - Added more OpenKIM models, including non-Dynamo EAM, making over 35 materials from more than 75 models available - Added front page option to run multiple different velocity seeds Outputs changes - All energy (total, potential, and kinetic) is now an output option Bug fixes - Bug fix for equilibration other than room temperature and pressure Miscellaneous - Connection to OpenKIM database changed to only download and compile drivers for the first KIM run - Changes to match OpenKIM query updates NEW IN VERION 2.0.1 (2016 Nov 16) Inputs changes - New default screw dislocation structures added, build with the atomsk code Bug fixes - Bug for submitted jobs with openKIM models fixed - Issue with some PUQ uncertainty quantification runs fixed NEW IN VERSION 2.0 (2016 Nov 05) Major changes - The tool now connects to the OpenKIM database of interatomic models, enabling simulation of over 35 materials with more than 70 models Inputs changes - Randomization variables added for binary alloys NEW IN VERSION 1.4 (2016 Jul 22) Inputs changes - Atomistic structures can now be uploaded as LAMMPS data or dump files - Negative (compressive) strains now allowed Outputs changes - Initial and final structures are now available for download Miscellaneous - Bug fix for determining number of atoms - Total strain for Dislocation Dynamics default runs increased for more meaningful results NEW IN VERSION 1.3.1 (2016 Jun 14) Miscellaneous - Decision to submit to supercomputer changed from Advanced Options choice of yes, to systems greater than 20,000 atoms or runs longer than 200ps - Links to nanomatmech supporting documents, Strachan Group research page, and LAMMPS documentation added - Details for default runs moved from tool to supporting document NEW IN VERSION 1.3 (2016 Jun 06) Inputs changes - System size inputs are now float variables in order to leverage the UQ infrastructure in Rappture (but internally rounded to integers) - Velocity distribution random seed is now an input variable; by default it is chosen randomly internally, with the option to choose a specific value (internally rounded to integer) - Equilibration section changed to use temperature and pressure from Thermomechanics Details tab by default (still possible to set to any value) - Inputs for equilibration temperature and pressure changes removed Outputs changes - Atom coordination fractions vs temperature and atom coordination fractions vs time are new outputs available - Transformation temperature for melting or other phase transitions implemented as number output, calculated from potential energy or lattice parameter vs. temperature and verified with atom coordination fractions vs. temperature - nanomatmech output file now created for each simulation and available for download - LAMMPS input and thermodynamic output files available for download - Potential energy vs time output now available Bug fixes - Default nanoparticle case boundary conditions were incorrectly set to "Periodic", now set to "Open" - File path and syntax errors within alloy randomization scripts fixed - Fix for radial distribution function inputs - All structures now built with user input number of unit cells and multiples of the [100] lattice parameter, rather than specific direction lattice parameter - Periodic directions are now built consistently with a number of unit cells that allows for a "perfect" boundary for the chosen orientation (as close to the input as possible) Miscellaneous - Crack Propagation defaults changed from 100K & 300K to 300K & 600K in order to highlight ductile-brittle transition - Increased default Martensitic Transformation systems from 10 to 14 unit cells in each direction - Decreased default Nanowire Tensile Test systems from 45 to 44 unit cells in the x direction NEW IN VERSION 1.2.1 (13 Mar 2016) Bug fixes - Bug fix for default structure file paths NEW IN VERSION 1.2 (11 Mar 2016) nanomatmech made open source Input changes - Temperature and pressure inputs now initial & change, rather than initial & final to enable uncertainty quantification - Material parameters, equilibrium crystal structure and lattice parameter, now automatically loaded upon selection (still possible to set to any value) Bug fixes - Fixed dislocation inputs to match user input Miscellaneous - Changed various input names and mouse-over descriptions - Updated front page images NEW IN VERSION 1.1.1 (18 Nov 2015) Inputs changes - Changed pressure input units to atm from bar Bug fixes - Fixed structure file paths for Martensite and Melting default cases Miscellaneous - Changed various input names and mouse-over descriptions NEW IN VERSION 1.1 (28 Aug 2015) Inputs changes - Uncertainty quantification infrastructure (PUQ) enabled for all number inputs - Added new default Nanowire Tensile Test cases - Added new default Crack Propagation cases Bug fixes - Changed determination for local/remote job submission - Changed file paths for local/remote job submission Miscellaneous - Updated front page images INITIAL VERSION 1.0 (19 Aug 2015)