Wenqiang Liu

12 Questions 35 Answers 0 Followers

Questions related from Wenqiang Liu

How to get a message when the job on the HPC arraged by TORQUE management system is terminated unexpectedly??

Hi, to the best of my knowledge, the TORQUE system should be the most widely used job management system in the fields of high performance computing including molecular dynamics simulations and...

05 May 2019 7,738 2 View

What is the proper heating rate for the target material in molecular dynamics simulation?

Due to the constraint of the limited capacity of computer clusters, I think usually in molecular dynamics simulation, the target material is heated from room temperature to a temperature that is...

01 January 2019 7,164 4 View

What is the correct words to be used to describe the two surface of a nanotube? Internal or interior or inner?

I am doing a simulation about metal nanotubes currently. Although I searched on the Internet for a while, I am still not sure what is the correct words to be used to represent the two surfaces of...

06 June 2018 7,640 0 View

What kind of atoms should be considered as 'adatoms' in molecular dynamics simulation of radiation damage at the surface?

Hello everyone, I am reading several papers about irradiation at the surface of material these days. The publications I have read including Coherent displacement of atoms during ion irradiation,...

06 June 2016 6,692 1 View

How to correctly process the defect analysis results of Wigner-Seitz method and cluster distribution analysis in radiation damage simulation?

Hello everybody, I am trying to do Molecular Dynamic simulation of cascade in metals. Recently I faced two problems. Could you please help me? I read several papers, lots of the authors uses W-S...

04 April 2016 7,445 2 View

How can I use Gnuplot to plot the mean value and second deviation of a file sequence?

Hello everyone, I have a sequence of files which named like plot_1.txt, plot_2.txt… plot_i.txt… plot_40.txt. The first column of these files is the time. The second column is the value of my...

02 February 2016 1,906 8 View

Could you please help me with some questions about Wigner-Seitz analysis, Cluster analysis in OVITO and the scripts on the Internet?

Dear everyone, I am trying to simulate the radiation damage and analyze the results of my system. I am using OVITO now, it is a wonderful tool for visualization and analysis of simulation results,...

01 January 2016 7,227 19 View

How can I obtain the data-relationship I am interested in an extended XYZ file?

Dear everyone, I want to use my extended XYZ files generated by OVITO to get the data-relationship of my interest. These files look like: 4 Lattice=" 81.44899750 0.00000000 ...

12 December 2015 8,096 11 View

How do I get the mean value of defects in a cascade simulation when variable timestep is being used?

Hello everyone! I want to analyze the results of my cascade simulation, but one problem confused me. In some publications, the relationship of number of defects vs. simulation time is...

11 November 2015 8,637 9 View

Several questions about Au_u3.eam potential file that confused me, could you please help?

Dear everyone, I need to slightly modify the Au_u3.eam potential file which is in the potential folder of LAMMPS package. But I am confused about three problems. (1) According to the original...

09 September 2015 9,984 0 View

How to modify potential for cascade simulation and check whether it is ready for use?

Dear everyone, I am trying to modify the Au_u3.eam and Cu_zhou.eam.alloy potential for cascade simulation. Referring to some references, I followed the method using Fermi function to modify the...

08 August 2015 2,115 4 View

What kind of atoms should be considered as sputtered atoms during a molecular dynamics simulation of cascade?

In my MD simulation of damage cascade of fcc metals, like Cu or Au. I want to put the PKA atom at the free surface of my system. Consequently, some sputtered atoms will be created. My questions...

07 July 2015 9,983 1 View