function [vacf_output, pdos] = find_pdos(v_all, Nc, dt, omega) % v_all: all the velocity data in some format % Nc: number of correlation steps % dt: time interval between two frames, in units of ps % omega: phonon angular frequency points you want to consider Nf = size(v_al...
# omega: phonon angular frequency points you want to consider Nf = v_all.shape[0] # number of frames M = Nf - Nc # number of time origins for time average vacf = np.zeros(Nc) # the velocity autocorrelation function (VACF) for nc in range(Nc): # loop over the correlation steps ...
MD variablesMD.FinalTimeStep 1MD.TypeOfRun CGMD.NumCGsteps 100MD.UseSaveXV .true....
LAMMPS教程-学习指南.pdf,LAMMPS 教程王延颋 中国科学院理论物理研究所 中科院超算中心培训 北京 2012 年 9 月 17-18 日 1 2 1. 分子动力学模拟基本概念 3 1.1. 计算科学 ─ 理论与实验科学的桥梁 求解 模型参数 理论科学 计算科学 实验科学 模型框架 指导 计
compute J all heat/flux ke pe ssfix heatflux all ave/time 1 1 5 c_J[1] c_J[2] c_J[3] c_J[4] c_J[5] c_J[6] file heatflux.txt 程序内容: /* Author: Xing Xiang (xiangxing1996@foxmail.com) From heat current to thermal conductivity: If you want to use this code, you ...
//spilt datadoubletemp;vector<int>timestep;vector<double>Jx;vector<double>Jy;vector<double>Jz;vector<double>Jpx;vector<double>Jpy;vector<double>Jpz;string strLine1;//record the data of every lineinti=0;cout<<"Begin reading heat current"<<endl;while(getline(inFile,strLine1)){i++;...
The time integration algorithm is based on the Størmer-Verlet symplectic integrator [2], which provides better stability than higher-order non-symplectic methods. In addition, LAMMPS supports a wide range of interatomic potentials, constraints, diagnostics, software interfaces, and pre- and post-...
fix pH2Oavg all ave/time ${Nevery} ${Nrepeat} ${Nfreq} v_P mode scalar ave running...
(The correlation time for kinetic temperature is very short whereas the correlation time for a measurement based on positions is much longer, hence the larger statistical errors.) From this we conclude that the large colloid is well thermalized in the LB fluid. 4.3. Immersed boundary wall ...
In LAMMPS, a "fix" is a plugin or extension to the main code that performs a specific operation on the atomistic system during time-stepping or minimization. We use this extension mechanism to generalize the two-temperature model to include electron-phonon coupling. The fix implements a theory...