A tool for parameter-space explorations

A software for managing simulation jobs and results, named "OACIS", is presented. It controls a large number of simulation jobs executed in various remote servers, keeps these results in an organized way, and manages the analyses on these results. The software has a web browser front end, and users can submit various jobs to appropriate remote hosts from a web browser easily. After these jobs are finished, all the result files are automatically downloaded from the computational hosts and stored in a traceable way together with the logs of the date, host, and elapsed time of the jobs. Some visualization functions are also provided so that users can easily grasp the overview of the results distributed in a high-dimensional parameter space. Thus, OACIS is especially beneficial for the complex simulation models having many parameters for which a lot of parameter searches are required. By using API of OACIS, it is easy to write a code that automates parameter selection depending on the previous simulation results. A few examples of the automated parameter selection are also demonstrated.Comment: 4 pages, 5 figures, CSP 2014 conferenc

Dynamical Study of Polydisperse Hard-Sphere System

We study the interplay between the fluid-crystal transition and the glass transition of elastic sphere system with polydispersity using nonequilibrium molecular dynamics simulations. It is found that the end point of the crystal-fluid transition line, which corresponds to the critical polydispersity above which the crystal state is unstable, is on the glass transition line. This means that crystal and fluid states at the melting point becomes less distinguishable as polydispersity increases and finally they become identical state, i.e., marginal glass state, at critical polydispersity.Comment: 5 pages, 5 figure

Positional Order and Diffusion Processes in Particle Systems

Nonequilibrium behaviors of positional order are discussed based on diffusion processes in particle systems. With the cumulant expansion method up to the second order, we obtain a relation between the positional order parameter $\Psi$ and the mean square displacement $M$ to be $\Psi \sim \exp(- {\bf K}^2 M /2d)$ with a reciprocal vector ${\bf K}$ and the dimension of the system $d$. On the basis of the relation, the behavior of positional order is predicted to be $\Psi \sim \exp(-{\bf K}^2Dt)$ when the system involves normal diffusion with a diffusion constant $D$. We also find that a diffusion process with swapping positions of particles contributes to higher orders of the cumulants. The swapping diffusion allows particle to diffuse without destroying the positional order while the normal diffusion destroys it.Comment: 4 pages, 4 figures. Submitted to Phys. Rev.