diff --git a/GUI/ChildWindow_1.py b/GUI/ChildWindow_1.py index 7f5e8e2..755596a 100644 --- a/GUI/ChildWindow_1.py +++ b/GUI/ChildWindow_1.py @@ -257,6 +257,9 @@ def retranslateUi(self, Form): self.label_13.setText(QCoreApplication.translate("Form", u"\u5f17\u5170\u514b\u5c14\n" "\u7f3a\u9677\u5bf9\u6570\u91cf", None)) self.finish.setText(QCoreApplication.translate("Form", u"\u5b8c\u6210", None)) +#if QT_CONFIG(shortcut) + self.finish.setShortcut(QCoreApplication.translate("Form", u"Return", None)) +#endif // QT_CONFIG(shortcut) self.label_14.setText(QCoreApplication.translate("Form", u"K", None)) self.label_15.setText(QCoreApplication.translate("Form", u"K", None)) self.label_16.setText(QCoreApplication.translate("Form", u"ps", None)) diff --git a/GUI/ChildWindow_1.ui b/GUI/ChildWindow_1.ui index 33f8f61..334fe78 100644 --- a/GUI/ChildWindow_1.ui +++ b/GUI/ChildWindow_1.ui @@ -602,6 +602,9 @@ color: rgb(0, 0, 0); 完成 + + Return + diff --git a/GUI/ChildWindow_2.py b/GUI/ChildWindow_2.py index 0832694..b14639d 100644 --- a/GUI/ChildWindow_2.py +++ b/GUI/ChildWindow_2.py @@ -317,6 +317,9 @@ def retranslateUi(self, Form): self.label_11.setText(QCoreApplication.translate("Form", u"\u7cfb\u7efc", None)) self.label_9.setText(QCoreApplication.translate("Form", u"\u5f1b\u8c6b\u65f6\u95f4", None)) self.finish.setText(QCoreApplication.translate("Form", u"\u5b8c\u6210", None)) +#if QT_CONFIG(shortcut) + self.finish.setShortcut(QCoreApplication.translate("Form", u"Return", None)) +#endif // QT_CONFIG(shortcut) self.label_12.setText(QCoreApplication.translate("Form", u"\u6a21\u62df\u65f6\u95f4", None)) self.label_6.setText(QCoreApplication.translate("Form", u"\u521d\u59cb\u6e29\u5ea6", None)) self.label.setText(QCoreApplication.translate("Form", u"\u5b9e\u9a8c\u4e8c", None)) diff --git a/GUI/ChildWindow_2.ui b/GUI/ChildWindow_2.ui index 13c68cc..6e22536 100644 --- a/GUI/ChildWindow_2.ui +++ b/GUI/ChildWindow_2.ui @@ -322,6 +322,9 @@ color: rgb(0, 0, 0); 完成 + + Return + diff --git a/GUI/MainWindow_GUI.py b/GUI/MainWindow_GUI.py index fb742a5..93fb29c 100644 --- a/GUI/MainWindow_GUI.py +++ b/GUI/MainWindow_GUI.py @@ -16,10 +16,9 @@ QIcon, QImage, QKeySequence, QLinearGradient, QPainter, QPalette, QPixmap, QRadialGradient, QTransform) - -from PySide6.QtWidgets import (QApplication, QLabel, QLineEdit, QMainWindow, - QMenu, QMenuBar, QPushButton, QSizePolicy, - QStatusBar, QVBoxLayout, QWidget) +from PySide6.QtWidgets import (QApplication, QComboBox, QLabel, QLineEdit, + QMainWindow, QMenu, QMenuBar, QPushButton, + QSizePolicy, QStatusBar, QVBoxLayout, QWidget) class Ui_MainWindow(object): def setupUi(self, MainWindow): @@ -76,9 +75,6 @@ def setupUi(self, MainWindow): self.label_2.setObjectName(u"label_2") self.label_2.setGeometry(QRect(1240, 830, 111, 31)) self.label_2.setFont(font1) - self.pushButton_2 = QPushButton(self.centralwidget) - self.pushButton_2.setObjectName(u"pushButton_2") - self.pushButton_2.setGeometry(QRect(810, 877, 681, 41)) self.pushButton_3 = QPushButton(self.centralwidget) self.pushButton_3.setObjectName(u"pushButton_3") self.pushButton_3.setGeometry(QRect(10, 880, 221, 41)) @@ -91,6 +87,10 @@ def setupUi(self, MainWindow): self.exp_res_lineEdit_2 = QLineEdit(self.centralwidget) self.exp_res_lineEdit_2.setObjectName(u"exp_res_lineEdit_2") self.exp_res_lineEdit_2.setGeometry(QRect(1160, 830, 71, 31)) + self.exp_res_lineEdit_2.setFont(font1) + self.comboBox = QComboBox(self.centralwidget) + self.comboBox.setObjectName(u"comboBox") + self.comboBox.setGeometry(QRect(810, 877, 681, 41)) MainWindow.setCentralWidget(self.centralwidget) self.menubar = QMenuBar(MainWindow) self.menubar.setObjectName(u"menubar") @@ -133,8 +133,7 @@ def retranslateUi(self, MainWindow): self.action_save.setText(QCoreApplication.translate("MainWindow", u"\u53e6\u5b58\u4e3a", None)) self.label.setText(QCoreApplication.translate("MainWindow", u"\u754c\u9762\u70ed\u5bfc\u7387\uff1a", None)) self.label_2.setText(QCoreApplication.translate("MainWindow", u"W*K-1*m-1", None)) - self.pushButton_2.setText(QCoreApplication.translate("MainWindow", u"PushButton", None)) - self.pushButton_3.setText(QCoreApplication.translate("MainWindow", u"\u5207\u6362", None)) + self.pushButton_3.setText(QCoreApplication.translate("MainWindow", u"\u65e0\u9ad8\u4eae\u663e\u793a", None)) self.menu.setTitle(QCoreApplication.translate("MainWindow", u"\u6587\u4ef6", None)) self.menu_2.setTitle(QCoreApplication.translate("MainWindow", u"\u65b0\u5efa", None)) self.menu_3.setTitle(QCoreApplication.translate("MainWindow", u"\u7f16\u8f91", None)) diff --git a/GUI/MainWindow_GUI.ui b/GUI/MainWindow_GUI.ui index d3998e9..403b578 100644 --- a/GUI/MainWindow_GUI.ui +++ b/GUI/MainWindow_GUI.ui @@ -52,7 +52,7 @@ 1030 540 - 521 + 471 271 @@ -96,19 +96,6 @@ W*K-1*m-1 - - - - 810 - 877 - 681 - 41 - - - - PushButton - - @@ -119,7 +106,7 @@ - 切换 + 无高亮显示 @@ -142,6 +129,22 @@ 31 + + + 宋体 + 12 + + + + + + + 810 + 877 + 681 + 41 + + diff --git a/GUI/main_window_2.py b/GUI/main_window_2.py index 180b152..72fc954 100644 --- a/GUI/main_window_2.py +++ b/GUI/main_window_2.py @@ -1,10 +1,12 @@ import sys import os +from PySide6.QtGui import QCloseEvent import numpy as np import ovito sys.path.append("../..") os.environ['OVITO_GUI_MODE'] = '1' -from PySide6.QtWidgets import QMainWindow +from PySide6.QtWidgets import QMainWindow, QLabel +from PySide6.QtGui import QPixmap from GUI.MainWindow_GUI import Ui_MainWindow from GUI.ChildWindow_1 import Ui_Form as Ui_Form_1 from GUI.ChildWindow_2 import Ui_Form as Ui_Form_2 @@ -25,17 +27,20 @@ def __init__(self): self.childwindow_2 = ChildMaindow_2() self.action_set_1.triggered.connect(self.childwindow_1.show) self.action_set_2.triggered.connect(self.childwindow_2.show) - self.action_save.triggered.connect(self.save_file) + self.menu_4.triggered.connect(self.help_doc) self.setting() self.childwindow_1.exp1_arg_pushButton.clicked.connect(self.recommend_experiment_1) self.childwindow_2.exp2_arg_pushButton.clicked.connect(self.recommend_experiment_2) self.childwindow_1.finish.clicked.connect(self.start_main_1) self.childwindow_2.finish.clicked.connect(self.start_main_2) - # self.gap_checkBox_2.clicked.connect(self.set_occupancy) - # self.zon_tem_checkBox_2.clicked.connect(self.set_tempareture_display) - # self.vacant_checkBox.clicked.connect(self.set_vacancy) - # self.exp2_arg_pushButton_2.clicked.connect(self.save_file) - # self.exp2_arg_pushButton_3.clicked.connect(self.help_doc) + self.comboBox.currentIndexChanged.connect(self.show_experiment) + self.num_temp = 0 + + def clearLayout(self, layout): + while layout.count(): + child = layout.takeAt(0) + if child.widget(): + child.widget().deleteLater() def setting(self): self.atom_all = ["Cu", "Ag", "Au", "Ni", "Pd", "Pt", "Al", "Pb", "Fe", "Mo", "Ta", "W"] @@ -118,6 +123,10 @@ def recommend_experiment_2(self): self.childwindow_2.Them_tim_lineEdit.setText('40') def start_main_1(self): + text = self.save_experimental(1) + self.comboBox.addItem(text) + self.comboBox.setCurrentIndex(self.num_temp) + self.num_temp = self.num_temp + 1 self.childwindow_1.close() self.label.setText("材料热导率") self.label_2.setText("W*K-1*m-1") @@ -155,16 +164,13 @@ def start_main_1(self): self.t.start() def start_main_2(self): + text = self.save_experimental(2) + self.comboBox.addItem(text) + self.comboBox.setCurrentIndex(self.num_temp) + self.num_temp = self.num_temp + 1 self.childwindow_2.close() self.label.setText("界面热导") self.label_2.setText("W*K-1*m-2") - # 清除画布 - if self.verticalLayout_2.itemAt(0) != None: - self.verticalLayout_2.itemAt(0).widget().deleteLater() - if self.verticalLayout_3.itemAt(0) != None: - self.verticalLayout_3.itemAt(0).widget().deleteLater() - if self.verticalLayout_4.itemAt(0) != None: - self.verticalLayout_4.itemAt(0).widget().deleteLater() # 清除结果文件内容 with open('result_iterate.txt', 'w') as f: f.truncate(0) @@ -211,12 +217,11 @@ def help_doc(self): webbrowser.open('data\软件帮助手册.pdf', new=2) def plot_1(self): - if self.verticalLayout_2.itemAt(0) != None: # 清空T-Time图像，防止暂停时重复绘图 - self.verticalLayout_2.itemAt(0).widget().deleteLater() - if self.verticalLayout_3.itemAt(0) != None: - self.verticalLayout_3.itemAt(0).widget().deleteLater() - if self.verticalLayout_4.itemAt(0) != None: - self.verticalLayout_4.itemAt(0).widget().deleteLater() + import shutil + shutil.copyfile('data/lattice.dump', 'data/data_save/第' + str(self.num_temp) + '次实验/lattice.dump') + self.clearLayout(self.verticalLayout_2) + self.clearLayout(self.verticalLayout_3) + self.clearLayout(self.verticalLayout_4) self.clear_GUI() self.exp_res_lineEdit_2.setText(str(round(float(self.t.T_conduct), 1))) # 数据文件x轴最大值 @@ -247,9 +252,9 @@ def plot_1(self): if f.tell() >= eof: #将当前位置与文件尾(eof)比较 break if len(self.iterate_x) != 0: - cav = plot_2d(np.array(self.iterate_x) * 1e-2, np.array(self.iterate_y), 'Time/ps', 'Temperature/K') + cav = plot_2d(np.array(self.iterate_x) * 1e-2, np.array(self.iterate_y), 'Time/ps', 'Temperature/K', savename="弛豫过程温度", save_path=self.savepath) self.verticalLayout_2.addWidget(cav) - render_3d.set_file('data\lattice_final.lmp') + render_3d.set_file('data\lattice.dump') # 绘制体系区域温度 self.heat_x_1 = [] @@ -264,7 +269,7 @@ def plot_1(self): self.heat_x_1.append(float(data[0]) * float(lattice_x_max_1)/20) self.heat_y_1.append(float(data[3])) if len(self.heat_x_1) != 0: - cav = fit_plot(np.array(self.heat_x_1), np.array(self.heat_y_1), 'X/Å', 'Temperature/K', bar='yes', ymin=min(self.heat_y_1), ymax=max(self.heat_y_1)) + cav = fit_plot(np.array(self.heat_x_1), np.array(self.heat_y_1), 'X/Å', 'Temperature/K', bar='yes', ymin=min(self.heat_y_1), ymax=max(self.heat_y_1), savename="体系区域温度", save_path=self.savepath) self.verticalLayout_3.addWidget(cav) #绘制声子态密度曲线 @@ -281,16 +286,17 @@ def plot_1(self): vacf_output, pdos = find_pdos(veclocity, 100, dt = 0.001, omega = omega) self.pdos_x = omega self.pdos_y = pdos - cav = plot_2d(self.pdos_x, self.pdos_y, 'Omega/THZ', 'PDOS') + cav = plot_2d(self.pdos_x, self.pdos_y, 'Omega/THZ', 'PDOS', savename="声子态密度", save_path=self.savepath) self.verticalLayout_4.addWidget(cav) def plot_2(self): - if self.verticalLayout_2.itemAt(0) != None: # 清空T-Time图像，防止暂停时重复绘图 - self.verticalLayout_2.itemAt(0).widget().deleteLater() - if self.verticalLayout_3.itemAt(0) != None: - self.verticalLayout_3.itemAt(0).widget().deleteLater() - if self.verticalLayout_4.itemAt(0) != None: - self.verticalLayout_4.itemAt(0).widget().deleteLater() + import shutil + shutil.copyfile('data/lattice.dump', 'data/data_save/第' + str(self.num_temp) + '次实验/lattice.dump') + text = self.save_experimental(2) + self.comboBox.addItem(text) + self.clearLayout(self.verticalLayout_2) + self.clearLayout(self.verticalLayout_3) + self.clearLayout(self.verticalLayout_4) self.clear_GUI() self.exp_res_lineEdit_2.setText(str(round(float(self.t.T_conduct), 1))) # 数据文件x轴最大值 @@ -319,9 +325,9 @@ def plot_2(self): if f.tell() >= eof: #将当前位置与文件尾(eof)比较 break if len(self.iterate_x) != 0: - cav = plot_2d(np.array(self.iterate_x) * 1e-2, np.array(self.iterate_y), 'Time/ps', 'Temperature/K') + cav = plot_2d(np.array(self.iterate_x) * 1e-2, np.array(self.iterate_y), 'Time/ps', 'Temperature/K', savename="弛豫过程温度", save_path=self.savepath) self.verticalLayout_2.addWidget(cav) - render_3d.set_file('data\lattice_final.lmp') + render_3d.set_file('data\lattice.dump') # 绘制体系区域温度 self.heat_x_1 = [] @@ -341,7 +347,7 @@ def plot_2(self): self.heat_x_2.append(((float(lattice_x_max_1) - float(self.x))/10) * (i - 9) + self.x) self.heat_y_2.append(float(data[i])) if len(self.heat_x_2) != 0: - cav = plot_scatter(np.array(self.heat_x_2[9:11]), np.array(self.heat_y_2[9:11]),np.array(self.heat_x_2), np.array(self.heat_y_2), 'X/Å', 'Temperature/K', bar='yes', ymin=min(self.heat_y_2), ymax=max(self.heat_y_2)) + cav = plot_scatter(np.array(self.heat_x_2[9:11]), np.array(self.heat_y_2[9:11]),np.array(self.heat_x_2), np.array(self.heat_y_2), 'X/Å', 'Temperature/K', bar='yes', ymin=min(self.heat_y_2), ymax=max(self.heat_y_2), savename="体系区域温度", save_path=self.savepath) self.verticalLayout_3.addWidget(cav) #绘制声子态密度曲线 @@ -358,7 +364,7 @@ def plot_2(self): vacf_output, pdos = find_pdos(veclocity, 100, dt = 0.001, omega = omega) self.pdos_x = omega self.pdos_y = pdos - cav = plot_2d(self.pdos_x, self.pdos_y, 'Omega/THZ', 'PDOS') + cav = plot_2d(self.pdos_x, self.pdos_y, 'Omega/THZ', 'PDOS', savename="声子态密度", save_path=self.savepath) self.verticalLayout_4.addWidget(cav) def set_occupancy(self): @@ -400,44 +406,13 @@ def set_vacancy(self): render_3d.set_occupancy('data/lattice.lmp',True) def save_file(self): + import shutil import tkinter as tk from tkinter import filedialog root = tk.Tk() root.withdraw() Folderpath = filedialog.askdirectory() - self.element1 = self.childwindow_2.exp2_ele1_comboBox.currentText() - self.element2 = self.childwindow_2.exp2_ele1_comboBox.currentText() - self.element3 = self.childwindow_2.exp2_ele2_comboBox.currentText() - if len(self.iterate_x) != 1 and self.element2 == '': - cav = plot_2d(np.array(self.iterate_x) * 1e-3, np.array(self.iterate_y), 'Time/ps', 'Temperature/K', savename='体系温度曲线_单元素', save_path=Folderpath) - else: - if os.path.isfile(Folderpath + '/体系温度曲线_单元素.png'): - os.remove(Folderpath + '/体系温度曲线_单元素.png') - os.remove(Folderpath + '/体系温度曲线_单元素.txt') - if len(self.iterate_x) != 1 and self.element1 == '': - cav = plot_2d(np.array(self.iterate_x) * 1e-3, np.array(self.iterate_y), 'Time/ps', 'Temperature/K', savename='体系温度曲线_多元素', save_path=Folderpath) - else: - if os.path.isfile(Folderpath + '/体系温度曲线_多元素.png'): - os.remove(Folderpath + '/体系温度曲线_多元素.png') - os.remove(Folderpath + '/体系温度曲线_多元素.txt') - if len(self.heat_x_1) != 0 and self.element2 == '': - cav = fit_plot(np.array(self.heat_x_1), np.array(self.heat_y_1), 'X/Å', 'Temperature/K', bar='yes', ymin=min(self.heat_y_1), ymax=max(self.heat_y_1), savename='体系区域温度_单元素', save_path=Folderpath) - else: - if os.path.isfile(Folderpath + '/体系区域温度_单元素.png'): - os.remove(Folderpath + '/体系区域温度_单元素.png') - os.remove(Folderpath + '/体系区域温度_单元素.txt') - if len(self.heat_x_2) != 0 and self.element1 == '': - cav = plot_scatter(np.array(self.heat_x_2[9:11]), np.array(self.heat_y_2[9:11]),np.array(self.heat_x_2), np.array(self.heat_y_2), 'X/Å', 'Temperature/K', savename='体系区域温度_多元素', save_path=Folderpath, bar='yes') - else: - if os.path.isfile(Folderpath + '/体系区域温度_多元素.png'): - os.remove(Folderpath + '/体系区域温度_多元素.png') - os.remove(Folderpath + '/体系区域温度_多元素.txt') - # if len(self.t.omega) != 0 and self.exp2_radioButton.isChecked(): # 保证暂停时不绘图 - # cav = plot_2d(self.t.omega, self.t.pdos, 'Omega', 'Pdos', 'Pdos', '声子态密度曲线_多元素', Folderpath) - # else: - # if os.path.isfile(Folderpath + '/声子态密度曲线_多元素.png'): - # os.remove(Folderpath + '/声子态密度曲线_多元素.png') - # os.remove(Folderpath + '/声子态密度曲线_多元素.txt') + shutil.copytree('data\data_save' + "\第" + str(self.num_temp) + "次实验", Folderpath + '/save_data') if self.heat_y_1 != []: render_3d.render_png( filename=Folderpath + '/晶体原子3D渲染图.png', @@ -487,6 +462,45 @@ def clear_GUI(self): self.childwindow_2.Them_tim_lineEdit.setText('0') self.childwindow_2.Them_sys_lineEdit.setText('nve') + def save_experimental(self, type): + import time + formatted_time = time.strftime("%Y-%m-%d %H:%M:%S", time.localtime()) + path = "data\data_save" # 输入一级文件夹地址 + files = os.listdir(path) # 读入一级文件夹 + num = len(files) # 统计一级文件夹中的二级文件夹个数 + self.savepath = path + "\第" + str(num + 1) + "次实验" + os.makedirs(self.savepath) + text = "第" + str(num + 1) + "次实验" + " 实验时间" + str(formatted_time) + " 实验" + str(type) + return text + + def show_experiment(self): + if self.num_temp > 1: + self.clearLayout(self.verticalLayout_2) + self.clearLayout(self.verticalLayout_3) + self.clearLayout(self.verticalLayout_4) + index = self.comboBox.currentIndex() + savepath = "data\data_save" + "\第" + str(index + 1) + "次实验" + label = QLabel() + pixmap = QPixmap(savepath + "\弛豫过程温度.png") + label.setPixmap(pixmap) + self.verticalLayout_2.addWidget(label) + label = QLabel() + pixmap = QPixmap(savepath + "\体系区域温度.png") + label.setPixmap(pixmap) + self.verticalLayout_3.addWidget(label) + label = QLabel() + pixmap = QPixmap(savepath + "\声子态密度.png") + label.setPixmap(pixmap) + self.verticalLayout_4.addWidget(label) + render_3d.set_file(savepath + "\lattice.dump") + + def closeEvent(self, event): + import shutil + dirpath = "data\data_save" + if os.path.exists(dirpath): + shutil.rmtree(dirpath) + os.makedirs(dirpath) + class ChildMaindow_1(QMainWindow, Ui_Form_1): def __init__(self): super(ChildMaindow_1, self).__init__() diff --git a/data/Cu.eam.alloy b/data/Cu.eam.alloy deleted file mode 100644 index 7b3c316..0000000 --- a/data/Cu.eam.alloy +++ /dev/null @@ -1,1206 +0,0 @@ -DATE: 2024-09-11 UNITS: metal CONTRIBUTOR: Xiaowang Zhou xzhou@sandia.gov, Lucas Hale lucas.hale@nist.gov, and Germain Clavier g.m.g.c.clavier@tue.nl/germain.clavier@gmail.com - CITATION: X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. 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b/data/lattice.lmp @@ -1,9 +1,9 @@ LAMMPS Description -1280 atoms +768 atoms 1 atom types -0.0 72.2 xlo xhi +0.0 43.32 xlo xhi 0.0 14.44 ylo yhi 0.0 14.44 zlo zhi @@ -781,515 +781,3 @@ Atoms # atomic 766 1 41.515 12.635 10.83 767 1 39.71 12.635 12.635 768 1 41.515 10.83 12.635 -769 1 43.32 0.0 0.0 -770 1 45.125 1.805 0.0 -771 1 43.32 1.805 1.805 -772 1 45.125 0.0 1.805 -773 1 43.32 0.0 3.61 -774 1 45.125 1.805 3.61 -775 1 43.32 1.805 5.415 -776 1 45.125 0.0 5.415 -777 1 43.32 0.0 7.22 -778 1 45.125 1.805 7.22 -779 1 43.32 1.805 9.025 -780 1 45.125 0.0 9.025 -781 1 43.32 0.0 10.83 -782 1 45.125 1.805 10.83 -783 1 43.32 1.805 12.635 -784 1 45.125 0.0 12.635 -785 1 43.32 3.61 0.0 -786 1 45.125 5.415 0.0 -787 1 43.32 5.415 1.805 -788 1 45.125 3.61 1.805 -789 1 43.32 3.61 3.61 -790 1 45.125 5.415 3.61 -791 1 43.32 5.415 5.415 -792 1 45.125 3.61 5.415 -793 1 43.32 3.61 7.22 -794 1 45.125 5.415 7.22 -795 1 43.32 5.415 9.025 -796 1 45.125 3.61 9.025 -797 1 43.32 3.61 10.83 -798 1 45.125 5.415 10.83 -799 1 43.32 5.415 12.635 -800 1 45.125 3.61 12.635 -801 1 43.32 7.22 0.0 -802 1 45.125 9.025 0.0 -803 1 43.32 9.025 1.805 -804 1 45.125 7.22 1.805 -805 1 43.32 7.22 3.61 -806 1 45.125 9.025 3.61 -807 1 43.32 9.025 5.415 -808 1 45.125 7.22 5.415 -809 1 43.32 7.22 7.22 -810 1 45.125 9.025 7.22 -811 1 43.32 9.025 9.025 -812 1 45.125 7.22 9.025 -813 1 43.32 7.22 10.83 -814 1 45.125 9.025 10.83 -815 1 43.32 9.025 12.635 -816 1 45.125 7.22 12.635 -817 1 43.32 10.83 0.0 -818 1 45.125 12.635 0.0 -819 1 43.32 12.635 1.805 -820 1 45.125 10.83 1.805 -821 1 43.32 10.83 3.61 -822 1 45.125 12.635 3.61 -823 1 43.32 12.635 5.415 -824 1 45.125 10.83 5.415 -825 1 43.32 10.83 7.22 -826 1 45.125 12.635 7.22 -827 1 43.32 12.635 9.025 -828 1 45.125 10.83 9.025 -829 1 43.32 10.83 10.83 -830 1 45.125 12.635 10.83 -831 1 43.32 12.635 12.635 -832 1 45.125 10.83 12.635 -833 1 46.93 0.0 0.0 -834 1 48.735 1.805 0.0 -835 1 46.93 1.805 1.805 -836 1 48.735 0.0 1.805 -837 1 46.93 0.0 3.61 -838 1 48.735 1.805 3.61 -839 1 46.93 1.805 5.415 -840 1 48.735 0.0 5.415 -841 1 46.93 0.0 7.22 -842 1 48.735 1.805 7.22 -843 1 46.93 1.805 9.025 -844 1 48.735 0.0 9.025 -845 1 46.93 0.0 10.83 -846 1 48.735 1.805 10.83 -847 1 46.93 1.805 12.635 -848 1 48.735 0.0 12.635 -849 1 46.93 3.61 0.0 -850 1 48.735 5.415 0.0 -851 1 46.93 5.415 1.805 -852 1 48.735 3.61 1.805 -853 1 46.93 3.61 3.61 -854 1 48.735 5.415 3.61 -855 1 46.93 5.415 5.415 -856 1 48.735 3.61 5.415 -857 1 46.93 3.61 7.22 -858 1 48.735 5.415 7.22 -859 1 46.93 5.415 9.025 -860 1 48.735 3.61 9.025 -861 1 46.93 3.61 10.83 -862 1 48.735 5.415 10.83 -863 1 46.93 5.415 12.635 -864 1 48.735 3.61 12.635 -865 1 46.93 7.22 0.0 -866 1 48.735 9.025 0.0 -867 1 46.93 9.025 1.805 -868 1 48.735 7.22 1.805 -869 1 46.93 7.22 3.61 -870 1 48.735 9.025 3.61 -871 1 46.93 9.025 5.415 -872 1 48.735 7.22 5.415 -873 1 46.93 7.22 7.22 -874 1 48.735 9.025 7.22 -875 1 46.93 9.025 9.025 -876 1 48.735 7.22 9.025 -877 1 46.93 7.22 10.83 -878 1 48.735 9.025 10.83 -879 1 46.93 9.025 12.635 -880 1 48.735 7.22 12.635 -881 1 46.93 10.83 0.0 -882 1 48.735 12.635 0.0 -883 1 46.93 12.635 1.805 -884 1 48.735 10.83 1.805 -885 1 46.93 10.83 3.61 -886 1 48.735 12.635 3.61 -887 1 46.93 12.635 5.415 -888 1 48.735 10.83 5.415 -889 1 46.93 10.83 7.22 -890 1 48.735 12.635 7.22 -891 1 46.93 12.635 9.025 -892 1 48.735 10.83 9.025 -893 1 46.93 10.83 10.83 -894 1 48.735 12.635 10.83 -895 1 46.93 12.635 12.635 -896 1 48.735 10.83 12.635 -897 1 50.54 0.0 0.0 -898 1 52.345 1.805 0.0 -899 1 50.54 1.805 1.805 -900 1 52.345 0.0 1.805 -901 1 50.54 0.0 3.61 -902 1 52.345 1.805 3.61 -903 1 50.54 1.805 5.415 -904 1 52.345 0.0 5.415 -905 1 50.54 0.0 7.22 -906 1 52.345 1.805 7.22 -907 1 50.54 1.805 9.025 -908 1 52.345 0.0 9.025 -909 1 50.54 0.0 10.83 -910 1 52.345 1.805 10.83 -911 1 50.54 1.805 12.635 -912 1 52.345 0.0 12.635 -913 1 50.54 3.61 0.0 -914 1 52.345 5.415 0.0 -915 1 50.54 5.415 1.805 -916 1 52.345 3.61 1.805 -917 1 50.54 3.61 3.61 -918 1 52.345 5.415 3.61 -919 1 50.54 5.415 5.415 -920 1 52.345 3.61 5.415 -921 1 50.54 3.61 7.22 -922 1 52.345 5.415 7.22 -923 1 50.54 5.415 9.025 -924 1 52.345 3.61 9.025 -925 1 50.54 3.61 10.83 -926 1 52.345 5.415 10.83 -927 1 50.54 5.415 12.635 -928 1 52.345 3.61 12.635 -929 1 50.54 7.22 0.0 -930 1 52.345 9.025 0.0 -931 1 50.54 9.025 1.805 -932 1 52.345 7.22 1.805 -933 1 50.54 7.22 3.61 -934 1 52.345 9.025 3.61 -935 1 50.54 9.025 5.415 -936 1 52.345 7.22 5.415 -937 1 50.54 7.22 7.22 -938 1 52.345 9.025 7.22 -939 1 50.54 9.025 9.025 -940 1 52.345 7.22 9.025 -941 1 50.54 7.22 10.83 -942 1 52.345 9.025 10.83 -943 1 50.54 9.025 12.635 -944 1 52.345 7.22 12.635 -945 1 50.54 10.83 0.0 -946 1 52.345 12.635 0.0 -947 1 50.54 12.635 1.805 -948 1 52.345 10.83 1.805 -949 1 50.54 10.83 3.61 -950 1 52.345 12.635 3.61 -951 1 50.54 12.635 5.415 -952 1 52.345 10.83 5.415 -953 1 50.54 10.83 7.22 -954 1 52.345 12.635 7.22 -955 1 50.54 12.635 9.025 -956 1 52.345 10.83 9.025 -957 1 50.54 10.83 10.83 -958 1 52.345 12.635 10.83 -959 1 50.54 12.635 12.635 -960 1 52.345 10.83 12.635 -961 1 54.15 0.0 0.0 -962 1 55.955 1.805 0.0 -963 1 54.15 1.805 1.805 -964 1 55.955 0.0 1.805 -965 1 54.15 0.0 3.61 -966 1 55.955 1.805 3.61 -967 1 54.15 1.805 5.415 -968 1 55.955 0.0 5.415 -969 1 54.15 0.0 7.22 -970 1 55.955 1.805 7.22 -971 1 54.15 1.805 9.025 -972 1 55.955 0.0 9.025 -973 1 54.15 0.0 10.83 -974 1 55.955 1.805 10.83 -975 1 54.15 1.805 12.635 -976 1 55.955 0.0 12.635 -977 1 54.15 3.61 0.0 -978 1 55.955 5.415 0.0 -979 1 54.15 5.415 1.805 -980 1 55.955 3.61 1.805 -981 1 54.15 3.61 3.61 -982 1 55.955 5.415 3.61 -983 1 54.15 5.415 5.415 -984 1 55.955 3.61 5.415 -985 1 54.15 3.61 7.22 -986 1 55.955 5.415 7.22 -987 1 54.15 5.415 9.025 -988 1 55.955 3.61 9.025 -989 1 54.15 3.61 10.83 -990 1 55.955 5.415 10.83 -991 1 54.15 5.415 12.635 -992 1 55.955 3.61 12.635 -993 1 54.15 7.22 0.0 -994 1 55.955 9.025 0.0 -995 1 54.15 9.025 1.805 -996 1 55.955 7.22 1.805 -997 1 54.15 7.22 3.61 -998 1 55.955 9.025 3.61 -999 1 54.15 9.025 5.415 -1000 1 55.955 7.22 5.415 -1001 1 54.15 7.22 7.22 -1002 1 55.955 9.025 7.22 -1003 1 54.15 9.025 9.025 -1004 1 55.955 7.22 9.025 -1005 1 54.15 7.22 10.83 -1006 1 55.955 9.025 10.83 -1007 1 54.15 9.025 12.635 -1008 1 55.955 7.22 12.635 -1009 1 54.15 10.83 0.0 -1010 1 55.955 12.635 0.0 -1011 1 54.15 12.635 1.805 -1012 1 55.955 10.83 1.805 -1013 1 54.15 10.83 3.61 -1014 1 55.955 12.635 3.61 -1015 1 54.15 12.635 5.415 -1016 1 55.955 10.83 5.415 -1017 1 54.15 10.83 7.22 -1018 1 55.955 12.635 7.22 -1019 1 54.15 12.635 9.025 -1020 1 55.955 10.83 9.025 -1021 1 54.15 10.83 10.83 -1022 1 55.955 12.635 10.83 -1023 1 54.15 12.635 12.635 -1024 1 55.955 10.83 12.635 -1025 1 57.76 0.0 0.0 -1026 1 59.565 1.805 0.0 -1027 1 57.76 1.805 1.805 -1028 1 59.565 0.0 1.805 -1029 1 57.76 0.0 3.61 -1030 1 59.565 1.805 3.61 -1031 1 57.76 1.805 5.415 -1032 1 59.565 0.0 5.415 -1033 1 57.76 0.0 7.22 -1034 1 59.565 1.805 7.22 -1035 1 57.76 1.805 9.025 -1036 1 59.565 0.0 9.025 -1037 1 57.76 0.0 10.83 -1038 1 59.565 1.805 10.83 -1039 1 57.76 1.805 12.635 -1040 1 59.565 0.0 12.635 -1041 1 57.76 3.61 0.0 -1042 1 59.565 5.415 0.0 -1043 1 57.76 5.415 1.805 -1044 1 59.565 3.61 1.805 -1045 1 57.76 3.61 3.61 -1046 1 59.565 5.415 3.61 -1047 1 57.76 5.415 5.415 -1048 1 59.565 3.61 5.415 -1049 1 57.76 3.61 7.22 -1050 1 59.565 5.415 7.22 -1051 1 57.76 5.415 9.025 -1052 1 59.565 3.61 9.025 -1053 1 57.76 3.61 10.83 -1054 1 59.565 5.415 10.83 -1055 1 57.76 5.415 12.635 -1056 1 59.565 3.61 12.635 -1057 1 57.76 7.22 0.0 -1058 1 59.565 9.025 0.0 -1059 1 57.76 9.025 1.805 -1060 1 59.565 7.22 1.805 -1061 1 57.76 7.22 3.61 -1062 1 59.565 9.025 3.61 -1063 1 57.76 9.025 5.415 -1064 1 59.565 7.22 5.415 -1065 1 57.76 7.22 7.22 -1066 1 59.565 9.025 7.22 -1067 1 57.76 9.025 9.025 -1068 1 59.565 7.22 9.025 -1069 1 57.76 7.22 10.83 -1070 1 59.565 9.025 10.83 -1071 1 57.76 9.025 12.635 -1072 1 59.565 7.22 12.635 -1073 1 57.76 10.83 0.0 -1074 1 59.565 12.635 0.0 -1075 1 57.76 12.635 1.805 -1076 1 59.565 10.83 1.805 -1077 1 57.76 10.83 3.61 -1078 1 59.565 12.635 3.61 -1079 1 57.76 12.635 5.415 -1080 1 59.565 10.83 5.415 -1081 1 57.76 10.83 7.22 -1082 1 59.565 12.635 7.22 -1083 1 57.76 12.635 9.025 -1084 1 59.565 10.83 9.025 -1085 1 57.76 10.83 10.83 -1086 1 59.565 12.635 10.83 -1087 1 57.76 12.635 12.635 -1088 1 59.565 10.83 12.635 -1089 1 61.37 0.0 0.0 -1090 1 63.175 1.805 0.0 -1091 1 61.37 1.805 1.805 -1092 1 63.175 0.0 1.805 -1093 1 61.37 0.0 3.61 -1094 1 63.175 1.805 3.61 -1095 1 61.37 1.805 5.415 -1096 1 63.175 0.0 5.415 -1097 1 61.37 0.0 7.22 -1098 1 63.175 1.805 7.22 -1099 1 61.37 1.805 9.025 -1100 1 63.175 0.0 9.025 -1101 1 61.37 0.0 10.83 -1102 1 63.175 1.805 10.83 -1103 1 61.37 1.805 12.635 -1104 1 63.175 0.0 12.635 -1105 1 61.37 3.61 0.0 -1106 1 63.175 5.415 0.0 -1107 1 61.37 5.415 1.805 -1108 1 63.175 3.61 1.805 -1109 1 61.37 3.61 3.61 -1110 1 63.175 5.415 3.61 -1111 1 61.37 5.415 5.415 -1112 1 63.175 3.61 5.415 -1113 1 61.37 3.61 7.22 -1114 1 63.175 5.415 7.22 -1115 1 61.37 5.415 9.025 -1116 1 63.175 3.61 9.025 -1117 1 61.37 3.61 10.83 -1118 1 63.175 5.415 10.83 -1119 1 61.37 5.415 12.635 -1120 1 63.175 3.61 12.635 -1121 1 61.37 7.22 0.0 -1122 1 63.175 9.025 0.0 -1123 1 61.37 9.025 1.805 -1124 1 63.175 7.22 1.805 -1125 1 61.37 7.22 3.61 -1126 1 63.175 9.025 3.61 -1127 1 61.37 9.025 5.415 -1128 1 63.175 7.22 5.415 -1129 1 61.37 7.22 7.22 -1130 1 63.175 9.025 7.22 -1131 1 61.37 9.025 9.025 -1132 1 63.175 7.22 9.025 -1133 1 61.37 7.22 10.83 -1134 1 63.175 9.025 10.83 -1135 1 61.37 9.025 12.635 -1136 1 63.175 7.22 12.635 -1137 1 61.37 10.83 0.0 -1138 1 63.175 12.635 0.0 -1139 1 61.37 12.635 1.805 -1140 1 63.175 10.83 1.805 -1141 1 61.37 10.83 3.61 -1142 1 63.175 12.635 3.61 -1143 1 61.37 12.635 5.415 -1144 1 63.175 10.83 5.415 -1145 1 61.37 10.83 7.22 -1146 1 63.175 12.635 7.22 -1147 1 61.37 12.635 9.025 -1148 1 63.175 10.83 9.025 -1149 1 61.37 10.83 10.83 -1150 1 63.175 12.635 10.83 -1151 1 61.37 12.635 12.635 -1152 1 63.175 10.83 12.635 -1153 1 64.98 0.0 0.0 -1154 1 66.785 1.805 0.0 -1155 1 64.98 1.805 1.805 -1156 1 66.785 0.0 1.805 -1157 1 64.98 0.0 3.61 -1158 1 66.785 1.805 3.61 -1159 1 64.98 1.805 5.415 -1160 1 66.785 0.0 5.415 -1161 1 64.98 0.0 7.22 -1162 1 66.785 1.805 7.22 -1163 1 64.98 1.805 9.025 -1164 1 66.785 0.0 9.025 -1165 1 64.98 0.0 10.83 -1166 1 66.785 1.805 10.83 -1167 1 64.98 1.805 12.635 -1168 1 66.785 0.0 12.635 -1169 1 64.98 3.61 0.0 -1170 1 66.785 5.415 0.0 -1171 1 64.98 5.415 1.805 -1172 1 66.785 3.61 1.805 -1173 1 64.98 3.61 3.61 -1174 1 66.785 5.415 3.61 -1175 1 64.98 5.415 5.415 -1176 1 66.785 3.61 5.415 -1177 1 64.98 3.61 7.22 -1178 1 66.785 5.415 7.22 -1179 1 64.98 5.415 9.025 -1180 1 66.785 3.61 9.025 -1181 1 64.98 3.61 10.83 -1182 1 66.785 5.415 10.83 -1183 1 64.98 5.415 12.635 -1184 1 66.785 3.61 12.635 -1185 1 64.98 7.22 0.0 -1186 1 66.785 9.025 0.0 -1187 1 64.98 9.025 1.805 -1188 1 66.785 7.22 1.805 -1189 1 64.98 7.22 3.61 -1190 1 66.785 9.025 3.61 -1191 1 64.98 9.025 5.415 -1192 1 66.785 7.22 5.415 -1193 1 64.98 7.22 7.22 -1194 1 66.785 9.025 7.22 -1195 1 64.98 9.025 9.025 -1196 1 66.785 7.22 9.025 -1197 1 64.98 7.22 10.83 -1198 1 66.785 9.025 10.83 -1199 1 64.98 9.025 12.635 -1200 1 66.785 7.22 12.635 -1201 1 64.98 10.83 0.0 -1202 1 66.785 12.635 0.0 -1203 1 64.98 12.635 1.805 -1204 1 66.785 10.83 1.805 -1205 1 64.98 10.83 3.61 -1206 1 66.785 12.635 3.61 -1207 1 64.98 12.635 5.415 -1208 1 66.785 10.83 5.415 -1209 1 64.98 10.83 7.22 -1210 1 66.785 12.635 7.22 -1211 1 64.98 12.635 9.025 -1212 1 66.785 10.83 9.025 -1213 1 64.98 10.83 10.83 -1214 1 66.785 12.635 10.83 -1215 1 64.98 12.635 12.635 -1216 1 66.785 10.83 12.635 -1217 1 68.59 0.0 0.0 -1218 1 70.395 1.805 0.0 -1219 1 68.59 1.805 1.805 -1220 1 70.395 0.0 1.805 -1221 1 68.59 0.0 3.61 -1222 1 70.395 1.805 3.61 -1223 1 68.59 1.805 5.415 -1224 1 70.395 0.0 5.415 -1225 1 68.59 0.0 7.22 -1226 1 70.395 1.805 7.22 -1227 1 68.59 1.805 9.025 -1228 1 70.395 0.0 9.025 -1229 1 68.59 0.0 10.83 -1230 1 70.395 1.805 10.83 -1231 1 68.59 1.805 12.635 -1232 1 70.395 0.0 12.635 -1233 1 68.59 3.61 0.0 -1234 1 70.395 5.415 0.0 -1235 1 68.59 5.415 1.805 -1236 1 70.395 3.61 1.805 -1237 1 68.59 3.61 3.61 -1238 1 70.395 5.415 3.61 -1239 1 68.59 5.415 5.415 -1240 1 70.395 3.61 5.415 -1241 1 68.59 3.61 7.22 -1242 1 70.395 5.415 7.22 -1243 1 68.59 5.415 9.025 -1244 1 70.395 3.61 9.025 -1245 1 68.59 3.61 10.83 -1246 1 70.395 5.415 10.83 -1247 1 68.59 5.415 12.635 -1248 1 70.395 3.61 12.635 -1249 1 68.59 7.22 0.0 -1250 1 70.395 9.025 0.0 -1251 1 68.59 9.025 1.805 -1252 1 70.395 7.22 1.805 -1253 1 68.59 7.22 3.61 -1254 1 70.395 9.025 3.61 -1255 1 68.59 9.025 5.415 -1256 1 70.395 7.22 5.415 -1257 1 68.59 7.22 7.22 -1258 1 70.395 9.025 7.22 -1259 1 68.59 9.025 9.025 -1260 1 70.395 7.22 9.025 -1261 1 68.59 7.22 10.83 -1262 1 70.395 9.025 10.83 -1263 1 68.59 9.025 12.635 -1264 1 70.395 7.22 12.635 -1265 1 68.59 10.83 0.0 -1266 1 70.395 12.635 0.0 -1267 1 68.59 12.635 1.805 -1268 1 70.395 10.83 1.805 -1269 1 68.59 10.83 3.61 -1270 1 70.395 12.635 3.61 -1271 1 68.59 12.635 5.415 -1272 1 70.395 10.83 5.415 -1273 1 68.59 10.83 7.22 -1274 1 70.395 12.635 7.22 -1275 1 68.59 12.635 9.025 -1276 1 70.395 10.83 9.025 -1277 1 68.59 10.83 10.83 -1278 1 70.395 12.635 10.83 -1279 1 68.59 12.635 12.635 -1280 1 70.395 10.83 12.635 diff --git a/data/lattice_1.lmp b/data/lattice_1.lmp index d780829..e906b64 100644 --- a/data/lattice_1.lmp +++ b/data/lattice_1.lmp @@ -1,11 +1,11 @@ LAMMPS Description -12000 atoms +1000 atoms 1 atom types -0.0 108.3 xlo xhi -0.0 36.1 ylo yhi -0.0 36.1 zlo zhi +0.0 36.1 xlo xhi +0.0 18.05 ylo yhi +0.0 18.05 zlo zhi Masses @@ -33,11983 +33,983 @@ Atoms # atomic 18 1 1.805 1.805 14.44 19 1 0.0 1.805 16.245 20 1 1.805 0.0 16.245 -21 1 0.0 0.0 18.05 -22 1 1.805 1.805 18.05 -23 1 0.0 1.805 19.855 -24 1 1.805 0.0 19.855 -25 1 0.0 0.0 21.66 -26 1 1.805 1.805 21.66 -27 1 0.0 1.805 23.465 -28 1 1.805 0.0 23.465 -29 1 0.0 0.0 25.27 -30 1 1.805 1.805 25.27 -31 1 0.0 1.805 27.075 -32 1 1.805 0.0 27.075 -33 1 0.0 0.0 28.88 -34 1 1.805 1.805 28.88 -35 1 0.0 1.805 30.685 -36 1 1.805 0.0 30.685 -37 1 0.0 0.0 32.49 -38 1 1.805 1.805 32.49 -39 1 0.0 1.805 34.295 -40 1 1.805 0.0 34.295 -41 1 0.0 3.61 0.0 -42 1 1.805 5.415 0.0 -43 1 0.0 5.415 1.805 -44 1 1.805 3.61 1.805 -45 1 0.0 3.61 3.61 -46 1 1.805 5.415 3.61 -47 1 0.0 5.415 5.415 -48 1 1.805 3.61 5.415 -49 1 0.0 3.61 7.22 -50 1 1.805 5.415 7.22 -51 1 0.0 5.415 9.025 -52 1 1.805 3.61 9.025 -53 1 0.0 3.61 10.83 -54 1 1.805 5.415 10.83 -55 1 0.0 5.415 12.635 -56 1 1.805 3.61 12.635 -57 1 0.0 3.61 14.44 -58 1 1.805 5.415 14.44 -59 1 0.0 5.415 16.245 -60 1 1.805 3.61 16.245 -61 1 0.0 3.61 18.05 -62 1 1.805 5.415 18.05 -63 1 0.0 5.415 19.855 -64 1 1.805 3.61 19.855 -65 1 0.0 3.61 21.66 -66 1 1.805 5.415 21.66 -67 1 0.0 5.415 23.465 -68 1 1.805 3.61 23.465 -69 1 0.0 3.61 25.27 -70 1 1.805 5.415 25.27 -71 1 0.0 5.415 27.075 -72 1 1.805 3.61 27.075 -73 1 0.0 3.61 28.88 -74 1 1.805 5.415 28.88 -75 1 0.0 5.415 30.685 -76 1 1.805 3.61 30.685 -77 1 0.0 3.61 32.49 -78 1 1.805 5.415 32.49 -79 1 0.0 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14.44 +819 1 28.88 1.805 16.245 +820 1 30.685 0.0 16.245 +821 1 28.88 3.61 0.0 +822 1 30.685 5.415 0.0 +823 1 28.88 5.415 1.805 +824 1 30.685 3.61 1.805 +825 1 28.88 3.61 3.61 +826 1 30.685 5.415 3.61 +827 1 28.88 5.415 5.415 +828 1 30.685 3.61 5.415 +829 1 28.88 3.61 7.22 +830 1 30.685 5.415 7.22 +831 1 28.88 5.415 9.025 +832 1 30.685 3.61 9.025 +833 1 28.88 3.61 10.83 +834 1 30.685 5.415 10.83 +835 1 28.88 5.415 12.635 +836 1 30.685 3.61 12.635 +837 1 28.88 3.61 14.44 +838 1 30.685 5.415 14.44 +839 1 28.88 5.415 16.245 +840 1 30.685 3.61 16.245 +841 1 28.88 7.22 0.0 +842 1 30.685 9.025 0.0 +843 1 28.88 9.025 1.805 +844 1 30.685 7.22 1.805 +845 1 28.88 7.22 3.61 +846 1 30.685 9.025 3.61 +847 1 28.88 9.025 5.415 +848 1 30.685 7.22 5.415 +849 1 28.88 7.22 7.22 +850 1 30.685 9.025 7.22 +851 1 28.88 9.025 9.025 +852 1 30.685 7.22 9.025 +853 1 28.88 7.22 10.83 +854 1 30.685 9.025 10.83 +855 1 28.88 9.025 12.635 +856 1 30.685 7.22 12.635 +857 1 28.88 7.22 14.44 +858 1 30.685 9.025 14.44 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14.44 +898 1 30.685 16.245 14.44 +899 1 28.88 16.245 16.245 +900 1 30.685 14.44 16.245 +901 1 32.49 0.0 0.0 +902 1 34.295 1.805 0.0 +903 1 32.49 1.805 1.805 +904 1 34.295 0.0 1.805 +905 1 32.49 0.0 3.61 +906 1 34.295 1.805 3.61 +907 1 32.49 1.805 5.415 +908 1 34.295 0.0 5.415 +909 1 32.49 0.0 7.22 +910 1 34.295 1.805 7.22 +911 1 32.49 1.805 9.025 +912 1 34.295 0.0 9.025 +913 1 32.49 0.0 10.83 +914 1 34.295 1.805 10.83 +915 1 32.49 1.805 12.635 +916 1 34.295 0.0 12.635 +917 1 32.49 0.0 14.44 +918 1 34.295 1.805 14.44 +919 1 32.49 1.805 16.245 +920 1 34.295 0.0 16.245 +921 1 32.49 3.61 0.0 +922 1 34.295 5.415 0.0 +923 1 32.49 5.415 1.805 +924 1 34.295 3.61 1.805 +925 1 32.49 3.61 3.61 +926 1 34.295 5.415 3.61 +927 1 32.49 5.415 5.415 +928 1 34.295 3.61 5.415 +929 1 32.49 3.61 7.22 +930 1 34.295 5.415 7.22 +931 1 32.49 5.415 9.025 +932 1 34.295 3.61 9.025 +933 1 32.49 3.61 10.83 +934 1 34.295 5.415 10.83 +935 1 32.49 5.415 12.635 +936 1 34.295 3.61 12.635 +937 1 32.49 3.61 14.44 +938 1 34.295 5.415 14.44 +939 1 32.49 5.415 16.245 +940 1 34.295 3.61 16.245 +941 1 32.49 7.22 0.0 +942 1 34.295 9.025 0.0 +943 1 32.49 9.025 1.805 +944 1 34.295 7.22 1.805 +945 1 32.49 7.22 3.61 +946 1 34.295 9.025 3.61 +947 1 32.49 9.025 5.415 +948 1 34.295 7.22 5.415 +949 1 32.49 7.22 7.22 +950 1 34.295 9.025 7.22 +951 1 32.49 9.025 9.025 +952 1 34.295 7.22 9.025 +953 1 32.49 7.22 10.83 +954 1 34.295 9.025 10.83 +955 1 32.49 9.025 12.635 +956 1 34.295 7.22 12.635 +957 1 32.49 7.22 14.44 +958 1 34.295 9.025 14.44 +959 1 32.49 9.025 16.245 +960 1 34.295 7.22 16.245 +961 1 32.49 10.83 0.0 +962 1 34.295 12.635 0.0 +963 1 32.49 12.635 1.805 +964 1 34.295 10.83 1.805 +965 1 32.49 10.83 3.61 +966 1 34.295 12.635 3.61 +967 1 32.49 12.635 5.415 +968 1 34.295 10.83 5.415 +969 1 32.49 10.83 7.22 +970 1 34.295 12.635 7.22 +971 1 32.49 12.635 9.025 +972 1 34.295 10.83 9.025 +973 1 32.49 10.83 10.83 +974 1 34.295 12.635 10.83 +975 1 32.49 12.635 12.635 +976 1 34.295 10.83 12.635 +977 1 32.49 10.83 14.44 +978 1 34.295 12.635 14.44 +979 1 32.49 12.635 16.245 +980 1 34.295 10.83 16.245 +981 1 32.49 14.44 0.0 +982 1 34.295 16.245 0.0 +983 1 32.49 16.245 1.805 +984 1 34.295 14.44 1.805 +985 1 32.49 14.44 3.61 +986 1 34.295 16.245 3.61 +987 1 32.49 16.245 5.415 +988 1 34.295 14.44 5.415 +989 1 32.49 14.44 7.22 +990 1 34.295 16.245 7.22 +991 1 32.49 16.245 9.025 +992 1 34.295 14.44 9.025 +993 1 32.49 14.44 10.83 +994 1 34.295 16.245 10.83 +995 1 32.49 16.245 12.635 +996 1 34.295 14.44 12.635 +997 1 32.49 14.44 14.44 +998 1 34.295 16.245 14.44 +999 1 32.49 16.245 16.245 +1000 1 34.295 14.44 16.245 diff --git a/data/lattice_2.lmp b/data/lattice_2.lmp index 6ecce04..daf31bb 100644 --- a/data/lattice_2.lmp +++ b/data/lattice_2.lmp @@ -1,11 +1,11 @@ LAMMPS Description -12000 atoms +1000 atoms 1 atom types -0.0 105.6 xlo xhi -0.0 35.2 ylo yhi -0.0 35.2 zlo zhi +0.0 35.2 xlo xhi +0.0 17.6 ylo yhi +0.0 17.6 zlo zhi Masses @@ -33,11983 +33,983 @@ Atoms # atomic 18 1 1.76 1.76 14.08 19 1 0.0 1.76 15.84 20 1 1.76 0.0 15.84 -21 1 0.0 0.0 17.6 -22 1 1.76 1.76 17.6 -23 1 0.0 1.76 19.36 -24 1 1.76 0.0 19.36 -25 1 0.0 0.0 21.12 -26 1 1.76 1.76 21.12 -27 1 0.0 1.76 22.88 -28 1 1.76 0.0 22.88 -29 1 0.0 0.0 24.64 -30 1 1.76 1.76 24.64 -31 1 0.0 1.76 26.4 -32 1 1.76 0.0 26.4 -33 1 0.0 0.0 28.16 -34 1 1.76 1.76 28.16 -35 1 0.0 1.76 29.92 -36 1 1.76 0.0 29.92 -37 1 0.0 0.0 31.68 -38 1 1.76 1.76 31.68 -39 1 0.0 1.76 33.44 -40 1 1.76 0.0 33.44 -41 1 0.0 3.52 0.0 -42 1 1.76 5.28 0.0 -43 1 0.0 5.28 1.76 -44 1 1.76 3.52 1.76 -45 1 0.0 3.52 3.52 -46 1 1.76 5.28 3.52 -47 1 0.0 5.28 5.28 -48 1 1.76 3.52 5.28 -49 1 0.0 3.52 7.04 -50 1 1.76 5.28 7.04 -51 1 0.0 5.28 8.8 -52 1 1.76 3.52 8.8 -53 1 0.0 3.52 10.56 -54 1 1.76 5.28 10.56 -55 1 0.0 5.28 12.32 -56 1 1.76 3.52 12.32 -57 1 0.0 3.52 14.08 -58 1 1.76 5.28 14.08 -59 1 0.0 5.28 15.84 -60 1 1.76 3.52 15.84 -61 1 0.0 3.52 17.6 -62 1 1.76 5.28 17.6 -63 1 0.0 5.28 19.36 -64 1 1.76 3.52 19.36 -65 1 0.0 3.52 21.12 -66 1 1.76 5.28 21.12 -67 1 0.0 5.28 22.88 -68 1 1.76 3.52 22.88 -69 1 0.0 3.52 24.64 -70 1 1.76 5.28 24.64 -71 1 0.0 5.28 26.4 -72 1 1.76 3.52 26.4 -73 1 0.0 3.52 28.16 -74 1 1.76 5.28 28.16 -75 1 0.0 5.28 29.92 -76 1 1.76 3.52 29.92 -77 1 0.0 3.52 31.68 -78 1 1.76 5.28 31.68 -79 1 0.0 5.28 33.44 -80 1 1.76 3.52 33.44 -81 1 0.0 7.04 0.0 -82 1 1.76 8.8 0.0 -83 1 0.0 8.8 1.76 -84 1 1.76 7.04 1.76 -85 1 0.0 7.04 3.52 -86 1 1.76 8.8 3.52 -87 1 0.0 8.8 5.28 -88 1 1.76 7.04 5.28 -89 1 0.0 7.04 7.04 -90 1 1.76 8.8 7.04 -91 1 0.0 8.8 8.8 -92 1 1.76 7.04 8.8 -93 1 0.0 7.04 10.56 -94 1 1.76 8.8 10.56 -95 1 0.0 8.8 12.32 -96 1 1.76 7.04 12.32 -97 1 0.0 7.04 14.08 -98 1 1.76 8.8 14.08 -99 1 0.0 8.8 15.84 -100 1 1.76 7.04 15.84 -101 1 0.0 7.04 17.6 -102 1 1.76 8.8 17.6 -103 1 0.0 8.8 19.36 -104 1 1.76 7.04 19.36 -105 1 0.0 7.04 21.12 -106 1 1.76 8.8 21.12 -107 1 0.0 8.8 22.88 -108 1 1.76 7.04 22.88 -109 1 0.0 7.04 24.64 -110 1 1.76 8.8 24.64 -111 1 0.0 8.8 26.4 -112 1 1.76 7.04 26.4 -113 1 0.0 7.04 28.16 -114 1 1.76 8.8 28.16 -115 1 0.0 8.8 29.92 -116 1 1.76 7.04 29.92 -117 1 0.0 7.04 31.68 -118 1 1.76 8.8 31.68 -119 1 0.0 8.8 33.44 -120 1 1.76 7.04 33.44 -121 1 0.0 10.56 0.0 -122 1 1.76 12.32 0.0 -123 1 0.0 12.32 1.76 -124 1 1.76 10.56 1.76 -125 1 0.0 10.56 3.52 -126 1 1.76 12.32 3.52 -127 1 0.0 12.32 5.28 -128 1 1.76 10.56 5.28 -129 1 0.0 10.56 7.04 -130 1 1.76 12.32 7.04 -131 1 0.0 12.32 8.8 -132 1 1.76 10.56 8.8 -133 1 0.0 10.56 10.56 -134 1 1.76 12.32 10.56 -135 1 0.0 12.32 12.32 -136 1 1.76 10.56 12.32 -137 1 0.0 10.56 14.08 -138 1 1.76 12.32 14.08 -139 1 0.0 12.32 15.84 -140 1 1.76 10.56 15.84 -141 1 0.0 10.56 17.6 -142 1 1.76 12.32 17.6 -143 1 0.0 12.32 19.36 -144 1 1.76 10.56 19.36 -145 1 0.0 10.56 21.12 -146 1 1.76 12.32 21.12 -147 1 0.0 12.32 22.88 -148 1 1.76 10.56 22.88 -149 1 0.0 10.56 24.64 -150 1 1.76 12.32 24.64 -151 1 0.0 12.32 26.4 -152 1 1.76 10.56 26.4 -153 1 0.0 10.56 28.16 -154 1 1.76 12.32 28.16 -155 1 0.0 12.32 29.92 -156 1 1.76 10.56 29.92 -157 1 0.0 10.56 31.68 -158 1 1.76 12.32 31.68 -159 1 0.0 12.32 33.44 -160 1 1.76 10.56 33.44 -161 1 0.0 14.08 0.0 -162 1 1.76 15.84 0.0 -163 1 0.0 15.84 1.76 -164 1 1.76 14.08 1.76 -165 1 0.0 14.08 3.52 -166 1 1.76 15.84 3.52 -167 1 0.0 15.84 5.28 -168 1 1.76 14.08 5.28 -169 1 0.0 14.08 7.04 -170 1 1.76 15.84 7.04 -171 1 0.0 15.84 8.8 -172 1 1.76 14.08 8.8 -173 1 0.0 14.08 10.56 -174 1 1.76 15.84 10.56 -175 1 0.0 15.84 12.32 -176 1 1.76 14.08 12.32 -177 1 0.0 14.08 14.08 -178 1 1.76 15.84 14.08 -179 1 0.0 15.84 15.84 -180 1 1.76 14.08 15.84 -181 1 0.0 14.08 17.6 -182 1 1.76 15.84 17.6 -183 1 0.0 15.84 19.36 -184 1 1.76 14.08 19.36 -185 1 0.0 14.08 21.12 -186 1 1.76 15.84 21.12 -187 1 0.0 15.84 22.88 -188 1 1.76 14.08 22.88 -189 1 0.0 14.08 24.64 -190 1 1.76 15.84 24.64 -191 1 0.0 15.84 26.4 -192 1 1.76 14.08 26.4 -193 1 0.0 14.08 28.16 -194 1 1.76 15.84 28.16 -195 1 0.0 15.84 29.92 -196 1 1.76 14.08 29.92 -197 1 0.0 14.08 31.68 -198 1 1.76 15.84 31.68 -199 1 0.0 15.84 33.44 -200 1 1.76 14.08 33.44 -201 1 0.0 17.6 0.0 -202 1 1.76 19.36 0.0 -203 1 0.0 19.36 1.76 -204 1 1.76 17.6 1.76 -205 1 0.0 17.6 3.52 -206 1 1.76 19.36 3.52 -207 1 0.0 19.36 5.28 -208 1 1.76 17.6 5.28 -209 1 0.0 17.6 7.04 -210 1 1.76 19.36 7.04 -211 1 0.0 19.36 8.8 -212 1 1.76 17.6 8.8 -213 1 0.0 17.6 10.56 -214 1 1.76 19.36 10.56 -215 1 0.0 19.36 12.32 -216 1 1.76 17.6 12.32 -217 1 0.0 17.6 14.08 -218 1 1.76 19.36 14.08 -219 1 0.0 19.36 15.84 -220 1 1.76 17.6 15.84 -221 1 0.0 17.6 17.6 -222 1 1.76 19.36 17.6 -223 1 0.0 19.36 19.36 -224 1 1.76 17.6 19.36 -225 1 0.0 17.6 21.12 -226 1 1.76 19.36 21.12 -227 1 0.0 19.36 22.88 -228 1 1.76 17.6 22.88 -229 1 0.0 17.6 24.64 -230 1 1.76 19.36 24.64 -231 1 0.0 19.36 26.4 -232 1 1.76 17.6 26.4 -233 1 0.0 17.6 28.16 -234 1 1.76 19.36 28.16 -235 1 0.0 19.36 29.92 -236 1 1.76 17.6 29.92 -237 1 0.0 17.6 31.68 -238 1 1.76 19.36 31.68 -239 1 0.0 19.36 33.44 -240 1 1.76 17.6 33.44 -241 1 0.0 21.12 0.0 -242 1 1.76 22.88 0.0 -243 1 0.0 22.88 1.76 -244 1 1.76 21.12 1.76 -245 1 0.0 21.12 3.52 -246 1 1.76 22.88 3.52 -247 1 0.0 22.88 5.28 -248 1 1.76 21.12 5.28 -249 1 0.0 21.12 7.04 -250 1 1.76 22.88 7.04 -251 1 0.0 22.88 8.8 -252 1 1.76 21.12 8.8 -253 1 0.0 21.12 10.56 -254 1 1.76 22.88 10.56 -255 1 0.0 22.88 12.32 -256 1 1.76 21.12 12.32 -257 1 0.0 21.12 14.08 -258 1 1.76 22.88 14.08 -259 1 0.0 22.88 15.84 -260 1 1.76 21.12 15.84 -261 1 0.0 21.12 17.6 -262 1 1.76 22.88 17.6 -263 1 0.0 22.88 19.36 -264 1 1.76 21.12 19.36 -265 1 0.0 21.12 21.12 -266 1 1.76 22.88 21.12 -267 1 0.0 22.88 22.88 -268 1 1.76 21.12 22.88 -269 1 0.0 21.12 24.64 -270 1 1.76 22.88 24.64 -271 1 0.0 22.88 26.4 -272 1 1.76 21.12 26.4 -273 1 0.0 21.12 28.16 -274 1 1.76 22.88 28.16 -275 1 0.0 22.88 29.92 -276 1 1.76 21.12 29.92 -277 1 0.0 21.12 31.68 -278 1 1.76 22.88 31.68 -279 1 0.0 22.88 33.44 -280 1 1.76 21.12 33.44 -281 1 0.0 24.64 0.0 -282 1 1.76 26.4 0.0 -283 1 0.0 26.4 1.76 -284 1 1.76 24.64 1.76 -285 1 0.0 24.64 3.52 -286 1 1.76 26.4 3.52 -287 1 0.0 26.4 5.28 -288 1 1.76 24.64 5.28 -289 1 0.0 24.64 7.04 -290 1 1.76 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24.64 1.76 -1485 1 10.56 24.64 3.52 -1486 1 12.32 26.4 3.52 -1487 1 10.56 26.4 5.28 -1488 1 12.32 24.64 5.28 -1489 1 10.56 24.64 7.04 -1490 1 12.32 26.4 7.04 -1491 1 10.56 26.4 8.8 -1492 1 12.32 24.64 8.8 -1493 1 10.56 24.64 10.56 -1494 1 12.32 26.4 10.56 -1495 1 10.56 26.4 12.32 -1496 1 12.32 24.64 12.32 -1497 1 10.56 24.64 14.08 -1498 1 12.32 26.4 14.08 -1499 1 10.56 26.4 15.84 -1500 1 12.32 24.64 15.84 -1501 1 10.56 24.64 17.6 -1502 1 12.32 26.4 17.6 -1503 1 10.56 26.4 19.36 -1504 1 12.32 24.64 19.36 -1505 1 10.56 24.64 21.12 -1506 1 12.32 26.4 21.12 -1507 1 10.56 26.4 22.88 -1508 1 12.32 24.64 22.88 -1509 1 10.56 24.64 24.64 -1510 1 12.32 26.4 24.64 -1511 1 10.56 26.4 26.4 -1512 1 12.32 24.64 26.4 -1513 1 10.56 24.64 28.16 -1514 1 12.32 26.4 28.16 -1515 1 10.56 26.4 29.92 -1516 1 12.32 24.64 29.92 -1517 1 10.56 24.64 31.68 -1518 1 12.32 26.4 31.68 -1519 1 10.56 26.4 33.44 -1520 1 12.32 24.64 33.44 -1521 1 10.56 28.16 0.0 -1522 1 12.32 29.92 0.0 -1523 1 10.56 29.92 1.76 -1524 1 12.32 28.16 1.76 -1525 1 10.56 28.16 3.52 -1526 1 12.32 29.92 3.52 -1527 1 10.56 29.92 5.28 -1528 1 12.32 28.16 5.28 -1529 1 10.56 28.16 7.04 -1530 1 12.32 29.92 7.04 -1531 1 10.56 29.92 8.8 -1532 1 12.32 28.16 8.8 -1533 1 10.56 28.16 10.56 -1534 1 12.32 29.92 10.56 -1535 1 10.56 29.92 12.32 -1536 1 12.32 28.16 12.32 -1537 1 10.56 28.16 14.08 -1538 1 12.32 29.92 14.08 -1539 1 10.56 29.92 15.84 -1540 1 12.32 28.16 15.84 -1541 1 10.56 28.16 17.6 -1542 1 12.32 29.92 17.6 -1543 1 10.56 29.92 19.36 -1544 1 12.32 28.16 19.36 -1545 1 10.56 28.16 21.12 -1546 1 12.32 29.92 21.12 -1547 1 10.56 29.92 22.88 -1548 1 12.32 28.16 22.88 -1549 1 10.56 28.16 24.64 -1550 1 12.32 29.92 24.64 -1551 1 10.56 29.92 26.4 -1552 1 12.32 28.16 26.4 -1553 1 10.56 28.16 28.16 -1554 1 12.32 29.92 28.16 -1555 1 10.56 29.92 29.92 -1556 1 12.32 28.16 29.92 -1557 1 10.56 28.16 31.68 -1558 1 12.32 29.92 31.68 -1559 1 10.56 29.92 33.44 -1560 1 12.32 28.16 33.44 -1561 1 10.56 31.68 0.0 -1562 1 12.32 33.44 0.0 -1563 1 10.56 33.44 1.76 -1564 1 12.32 31.68 1.76 -1565 1 10.56 31.68 3.52 -1566 1 12.32 33.44 3.52 -1567 1 10.56 33.44 5.28 -1568 1 12.32 31.68 5.28 -1569 1 10.56 31.68 7.04 -1570 1 12.32 33.44 7.04 -1571 1 10.56 33.44 8.8 -1572 1 12.32 31.68 8.8 -1573 1 10.56 31.68 10.56 -1574 1 12.32 33.44 10.56 -1575 1 10.56 33.44 12.32 -1576 1 12.32 31.68 12.32 -1577 1 10.56 31.68 14.08 -1578 1 12.32 33.44 14.08 -1579 1 10.56 33.44 15.84 -1580 1 12.32 31.68 15.84 -1581 1 10.56 31.68 17.6 -1582 1 12.32 33.44 17.6 -1583 1 10.56 33.44 19.36 -1584 1 12.32 31.68 19.36 -1585 1 10.56 31.68 21.12 -1586 1 12.32 33.44 21.12 -1587 1 10.56 33.44 22.88 -1588 1 12.32 31.68 22.88 -1589 1 10.56 31.68 24.64 -1590 1 12.32 33.44 24.64 -1591 1 10.56 33.44 26.4 -1592 1 12.32 31.68 26.4 -1593 1 10.56 31.68 28.16 -1594 1 12.32 33.44 28.16 -1595 1 10.56 33.44 29.92 -1596 1 12.32 31.68 29.92 -1597 1 10.56 31.68 31.68 -1598 1 12.32 33.44 31.68 -1599 1 10.56 33.44 33.44 -1600 1 12.32 31.68 33.44 -1601 1 14.08 0.0 0.0 -1602 1 15.84 1.76 0.0 -1603 1 14.08 1.76 1.76 -1604 1 15.84 0.0 1.76 -1605 1 14.08 0.0 3.52 -1606 1 15.84 1.76 3.52 -1607 1 14.08 1.76 5.28 -1608 1 15.84 0.0 5.28 -1609 1 14.08 0.0 7.04 -1610 1 15.84 1.76 7.04 -1611 1 14.08 1.76 8.8 -1612 1 15.84 0.0 8.8 -1613 1 14.08 0.0 10.56 -1614 1 15.84 1.76 10.56 -1615 1 14.08 1.76 12.32 -1616 1 15.84 0.0 12.32 -1617 1 14.08 0.0 14.08 -1618 1 15.84 1.76 14.08 -1619 1 14.08 1.76 15.84 -1620 1 15.84 0.0 15.84 -1621 1 14.08 0.0 17.6 -1622 1 15.84 1.76 17.6 -1623 1 14.08 1.76 19.36 -1624 1 15.84 0.0 19.36 -1625 1 14.08 0.0 21.12 -1626 1 15.84 1.76 21.12 -1627 1 14.08 1.76 22.88 -1628 1 15.84 0.0 22.88 -1629 1 14.08 0.0 24.64 -1630 1 15.84 1.76 24.64 -1631 1 14.08 1.76 26.4 -1632 1 15.84 0.0 26.4 -1633 1 14.08 0.0 28.16 -1634 1 15.84 1.76 28.16 -1635 1 14.08 1.76 29.92 -1636 1 15.84 0.0 29.92 -1637 1 14.08 0.0 31.68 -1638 1 15.84 1.76 31.68 -1639 1 14.08 1.76 33.44 -1640 1 15.84 0.0 33.44 -1641 1 14.08 3.52 0.0 -1642 1 15.84 5.28 0.0 -1643 1 14.08 5.28 1.76 -1644 1 15.84 3.52 1.76 -1645 1 14.08 3.52 3.52 -1646 1 15.84 5.28 3.52 -1647 1 14.08 5.28 5.28 -1648 1 15.84 3.52 5.28 -1649 1 14.08 3.52 7.04 -1650 1 15.84 5.28 7.04 -1651 1 14.08 5.28 8.8 -1652 1 15.84 3.52 8.8 -1653 1 14.08 3.52 10.56 -1654 1 15.84 5.28 10.56 -1655 1 14.08 5.28 12.32 -1656 1 15.84 3.52 12.32 -1657 1 14.08 3.52 14.08 -1658 1 15.84 5.28 14.08 -1659 1 14.08 5.28 15.84 -1660 1 15.84 3.52 15.84 -1661 1 14.08 3.52 17.6 -1662 1 15.84 5.28 17.6 -1663 1 14.08 5.28 19.36 -1664 1 15.84 3.52 19.36 -1665 1 14.08 3.52 21.12 -1666 1 15.84 5.28 21.12 -1667 1 14.08 5.28 22.88 -1668 1 15.84 3.52 22.88 -1669 1 14.08 3.52 24.64 -1670 1 15.84 5.28 24.64 -1671 1 14.08 5.28 26.4 -1672 1 15.84 3.52 26.4 -1673 1 14.08 3.52 28.16 -1674 1 15.84 5.28 28.16 -1675 1 14.08 5.28 29.92 -1676 1 15.84 3.52 29.92 -1677 1 14.08 3.52 31.68 -1678 1 15.84 5.28 31.68 -1679 1 14.08 5.28 33.44 -1680 1 15.84 3.52 33.44 -1681 1 14.08 7.04 0.0 -1682 1 15.84 8.8 0.0 -1683 1 14.08 8.8 1.76 -1684 1 15.84 7.04 1.76 -1685 1 14.08 7.04 3.52 -1686 1 15.84 8.8 3.52 -1687 1 14.08 8.8 5.28 -1688 1 15.84 7.04 5.28 -1689 1 14.08 7.04 7.04 -1690 1 15.84 8.8 7.04 -1691 1 14.08 8.8 8.8 -1692 1 15.84 7.04 8.8 -1693 1 14.08 7.04 10.56 -1694 1 15.84 8.8 10.56 -1695 1 14.08 8.8 12.32 -1696 1 15.84 7.04 12.32 -1697 1 14.08 7.04 14.08 -1698 1 15.84 8.8 14.08 -1699 1 14.08 8.8 15.84 -1700 1 15.84 7.04 15.84 -1701 1 14.08 7.04 17.6 -1702 1 15.84 8.8 17.6 -1703 1 14.08 8.8 19.36 -1704 1 15.84 7.04 19.36 -1705 1 14.08 7.04 21.12 -1706 1 15.84 8.8 21.12 -1707 1 14.08 8.8 22.88 -1708 1 15.84 7.04 22.88 -1709 1 14.08 7.04 24.64 -1710 1 15.84 8.8 24.64 -1711 1 14.08 8.8 26.4 -1712 1 15.84 7.04 26.4 -1713 1 14.08 7.04 28.16 -1714 1 15.84 8.8 28.16 -1715 1 14.08 8.8 29.92 -1716 1 15.84 7.04 29.92 -1717 1 14.08 7.04 31.68 -1718 1 15.84 8.8 31.68 -1719 1 14.08 8.8 33.44 -1720 1 15.84 7.04 33.44 -1721 1 14.08 10.56 0.0 -1722 1 15.84 12.32 0.0 -1723 1 14.08 12.32 1.76 -1724 1 15.84 10.56 1.76 -1725 1 14.08 10.56 3.52 -1726 1 15.84 12.32 3.52 -1727 1 14.08 12.32 5.28 -1728 1 15.84 10.56 5.28 -1729 1 14.08 10.56 7.04 -1730 1 15.84 12.32 7.04 -1731 1 14.08 12.32 8.8 -1732 1 15.84 10.56 8.8 -1733 1 14.08 10.56 10.56 -1734 1 15.84 12.32 10.56 -1735 1 14.08 12.32 12.32 -1736 1 15.84 10.56 12.32 -1737 1 14.08 10.56 14.08 -1738 1 15.84 12.32 14.08 -1739 1 14.08 12.32 15.84 -1740 1 15.84 10.56 15.84 -1741 1 14.08 10.56 17.6 -1742 1 15.84 12.32 17.6 -1743 1 14.08 12.32 19.36 -1744 1 15.84 10.56 19.36 -1745 1 14.08 10.56 21.12 -1746 1 15.84 12.32 21.12 -1747 1 14.08 12.32 22.88 -1748 1 15.84 10.56 22.88 -1749 1 14.08 10.56 24.64 -1750 1 15.84 12.32 24.64 -1751 1 14.08 12.32 26.4 -1752 1 15.84 10.56 26.4 -1753 1 14.08 10.56 28.16 -1754 1 15.84 12.32 28.16 -1755 1 14.08 12.32 29.92 -1756 1 15.84 10.56 29.92 -1757 1 14.08 10.56 31.68 -1758 1 15.84 12.32 31.68 -1759 1 14.08 12.32 33.44 -1760 1 15.84 10.56 33.44 -1761 1 14.08 14.08 0.0 -1762 1 15.84 15.84 0.0 -1763 1 14.08 15.84 1.76 -1764 1 15.84 14.08 1.76 -1765 1 14.08 14.08 3.52 -1766 1 15.84 15.84 3.52 -1767 1 14.08 15.84 5.28 -1768 1 15.84 14.08 5.28 -1769 1 14.08 14.08 7.04 -1770 1 15.84 15.84 7.04 -1771 1 14.08 15.84 8.8 -1772 1 15.84 14.08 8.8 -1773 1 14.08 14.08 10.56 -1774 1 15.84 15.84 10.56 -1775 1 14.08 15.84 12.32 -1776 1 15.84 14.08 12.32 -1777 1 14.08 14.08 14.08 -1778 1 15.84 15.84 14.08 -1779 1 14.08 15.84 15.84 -1780 1 15.84 14.08 15.84 -1781 1 14.08 14.08 17.6 -1782 1 15.84 15.84 17.6 -1783 1 14.08 15.84 19.36 -1784 1 15.84 14.08 19.36 -1785 1 14.08 14.08 21.12 -1786 1 15.84 15.84 21.12 -1787 1 14.08 15.84 22.88 -1788 1 15.84 14.08 22.88 -1789 1 14.08 14.08 24.64 -1790 1 15.84 15.84 24.64 -1791 1 14.08 15.84 26.4 -1792 1 15.84 14.08 26.4 -1793 1 14.08 14.08 28.16 -1794 1 15.84 15.84 28.16 -1795 1 14.08 15.84 29.92 -1796 1 15.84 14.08 29.92 -1797 1 14.08 14.08 31.68 -1798 1 15.84 15.84 31.68 -1799 1 14.08 15.84 33.44 -1800 1 15.84 14.08 33.44 -1801 1 14.08 17.6 0.0 -1802 1 15.84 19.36 0.0 -1803 1 14.08 19.36 1.76 -1804 1 15.84 17.6 1.76 -1805 1 14.08 17.6 3.52 -1806 1 15.84 19.36 3.52 -1807 1 14.08 19.36 5.28 -1808 1 15.84 17.6 5.28 -1809 1 14.08 17.6 7.04 -1810 1 15.84 19.36 7.04 -1811 1 14.08 19.36 8.8 -1812 1 15.84 17.6 8.8 -1813 1 14.08 17.6 10.56 -1814 1 15.84 19.36 10.56 -1815 1 14.08 19.36 12.32 -1816 1 15.84 17.6 12.32 -1817 1 14.08 17.6 14.08 -1818 1 15.84 19.36 14.08 -1819 1 14.08 19.36 15.84 -1820 1 15.84 17.6 15.84 -1821 1 14.08 17.6 17.6 -1822 1 15.84 19.36 17.6 -1823 1 14.08 19.36 19.36 -1824 1 15.84 17.6 19.36 -1825 1 14.08 17.6 21.12 -1826 1 15.84 19.36 21.12 -1827 1 14.08 19.36 22.88 -1828 1 15.84 17.6 22.88 -1829 1 14.08 17.6 24.64 -1830 1 15.84 19.36 24.64 -1831 1 14.08 19.36 26.4 -1832 1 15.84 17.6 26.4 -1833 1 14.08 17.6 28.16 -1834 1 15.84 19.36 28.16 -1835 1 14.08 19.36 29.92 -1836 1 15.84 17.6 29.92 -1837 1 14.08 17.6 31.68 -1838 1 15.84 19.36 31.68 -1839 1 14.08 19.36 33.44 -1840 1 15.84 17.6 33.44 -1841 1 14.08 21.12 0.0 -1842 1 15.84 22.88 0.0 -1843 1 14.08 22.88 1.76 -1844 1 15.84 21.12 1.76 -1845 1 14.08 21.12 3.52 -1846 1 15.84 22.88 3.52 -1847 1 14.08 22.88 5.28 -1848 1 15.84 21.12 5.28 -1849 1 14.08 21.12 7.04 -1850 1 15.84 22.88 7.04 -1851 1 14.08 22.88 8.8 -1852 1 15.84 21.12 8.8 -1853 1 14.08 21.12 10.56 -1854 1 15.84 22.88 10.56 -1855 1 14.08 22.88 12.32 -1856 1 15.84 21.12 12.32 -1857 1 14.08 21.12 14.08 -1858 1 15.84 22.88 14.08 -1859 1 14.08 22.88 15.84 -1860 1 15.84 21.12 15.84 -1861 1 14.08 21.12 17.6 -1862 1 15.84 22.88 17.6 -1863 1 14.08 22.88 19.36 -1864 1 15.84 21.12 19.36 -1865 1 14.08 21.12 21.12 -1866 1 15.84 22.88 21.12 -1867 1 14.08 22.88 22.88 -1868 1 15.84 21.12 22.88 -1869 1 14.08 21.12 24.64 -1870 1 15.84 22.88 24.64 -1871 1 14.08 22.88 26.4 -1872 1 15.84 21.12 26.4 -1873 1 14.08 21.12 28.16 -1874 1 15.84 22.88 28.16 -1875 1 14.08 22.88 29.92 -1876 1 15.84 21.12 29.92 -1877 1 14.08 21.12 31.68 -1878 1 15.84 22.88 31.68 -1879 1 14.08 22.88 33.44 -1880 1 15.84 21.12 33.44 -1881 1 14.08 24.64 0.0 -1882 1 15.84 26.4 0.0 -1883 1 14.08 26.4 1.76 -1884 1 15.84 24.64 1.76 -1885 1 14.08 24.64 3.52 -1886 1 15.84 26.4 3.52 -1887 1 14.08 26.4 5.28 -1888 1 15.84 24.64 5.28 -1889 1 14.08 24.64 7.04 -1890 1 15.84 26.4 7.04 -1891 1 14.08 26.4 8.8 -1892 1 15.84 24.64 8.8 -1893 1 14.08 24.64 10.56 -1894 1 15.84 26.4 10.56 -1895 1 14.08 26.4 12.32 -1896 1 15.84 24.64 12.32 -1897 1 14.08 24.64 14.08 -1898 1 15.84 26.4 14.08 -1899 1 14.08 26.4 15.84 -1900 1 15.84 24.64 15.84 -1901 1 14.08 24.64 17.6 -1902 1 15.84 26.4 17.6 -1903 1 14.08 26.4 19.36 -1904 1 15.84 24.64 19.36 -1905 1 14.08 24.64 21.12 -1906 1 15.84 26.4 21.12 -1907 1 14.08 26.4 22.88 -1908 1 15.84 24.64 22.88 -1909 1 14.08 24.64 24.64 -1910 1 15.84 26.4 24.64 -1911 1 14.08 26.4 26.4 -1912 1 15.84 24.64 26.4 -1913 1 14.08 24.64 28.16 -1914 1 15.84 26.4 28.16 -1915 1 14.08 26.4 29.92 -1916 1 15.84 24.64 29.92 -1917 1 14.08 24.64 31.68 -1918 1 15.84 26.4 31.68 -1919 1 14.08 26.4 33.44 -1920 1 15.84 24.64 33.44 -1921 1 14.08 28.16 0.0 -1922 1 15.84 29.92 0.0 -1923 1 14.08 29.92 1.76 -1924 1 15.84 28.16 1.76 -1925 1 14.08 28.16 3.52 -1926 1 15.84 29.92 3.52 -1927 1 14.08 29.92 5.28 -1928 1 15.84 28.16 5.28 -1929 1 14.08 28.16 7.04 -1930 1 15.84 29.92 7.04 -1931 1 14.08 29.92 8.8 -1932 1 15.84 28.16 8.8 -1933 1 14.08 28.16 10.56 -1934 1 15.84 29.92 10.56 -1935 1 14.08 29.92 12.32 -1936 1 15.84 28.16 12.32 -1937 1 14.08 28.16 14.08 -1938 1 15.84 29.92 14.08 -1939 1 14.08 29.92 15.84 -1940 1 15.84 28.16 15.84 -1941 1 14.08 28.16 17.6 -1942 1 15.84 29.92 17.6 -1943 1 14.08 29.92 19.36 -1944 1 15.84 28.16 19.36 -1945 1 14.08 28.16 21.12 -1946 1 15.84 29.92 21.12 -1947 1 14.08 29.92 22.88 -1948 1 15.84 28.16 22.88 -1949 1 14.08 28.16 24.64 -1950 1 15.84 29.92 24.64 -1951 1 14.08 29.92 26.4 -1952 1 15.84 28.16 26.4 -1953 1 14.08 28.16 28.16 -1954 1 15.84 29.92 28.16 -1955 1 14.08 29.92 29.92 -1956 1 15.84 28.16 29.92 -1957 1 14.08 28.16 31.68 -1958 1 15.84 29.92 31.68 -1959 1 14.08 29.92 33.44 -1960 1 15.84 28.16 33.44 -1961 1 14.08 31.68 0.0 -1962 1 15.84 33.44 0.0 -1963 1 14.08 33.44 1.76 -1964 1 15.84 31.68 1.76 -1965 1 14.08 31.68 3.52 -1966 1 15.84 33.44 3.52 -1967 1 14.08 33.44 5.28 -1968 1 15.84 31.68 5.28 -1969 1 14.08 31.68 7.04 -1970 1 15.84 33.44 7.04 -1971 1 14.08 33.44 8.8 -1972 1 15.84 31.68 8.8 -1973 1 14.08 31.68 10.56 -1974 1 15.84 33.44 10.56 -1975 1 14.08 33.44 12.32 -1976 1 15.84 31.68 12.32 -1977 1 14.08 31.68 14.08 -1978 1 15.84 33.44 14.08 -1979 1 14.08 33.44 15.84 -1980 1 15.84 31.68 15.84 -1981 1 14.08 31.68 17.6 -1982 1 15.84 33.44 17.6 -1983 1 14.08 33.44 19.36 -1984 1 15.84 31.68 19.36 -1985 1 14.08 31.68 21.12 -1986 1 15.84 33.44 21.12 -1987 1 14.08 33.44 22.88 -1988 1 15.84 31.68 22.88 -1989 1 14.08 31.68 24.64 -1990 1 15.84 33.44 24.64 -1991 1 14.08 33.44 26.4 -1992 1 15.84 31.68 26.4 -1993 1 14.08 31.68 28.16 -1994 1 15.84 33.44 28.16 -1995 1 14.08 33.44 29.92 -1996 1 15.84 31.68 29.92 -1997 1 14.08 31.68 31.68 -1998 1 15.84 33.44 31.68 -1999 1 14.08 33.44 33.44 -2000 1 15.84 31.68 33.44 -2001 1 17.6 0.0 0.0 -2002 1 19.36 1.76 0.0 -2003 1 17.6 1.76 1.76 -2004 1 19.36 0.0 1.76 -2005 1 17.6 0.0 3.52 -2006 1 19.36 1.76 3.52 -2007 1 17.6 1.76 5.28 -2008 1 19.36 0.0 5.28 -2009 1 17.6 0.0 7.04 -2010 1 19.36 1.76 7.04 -2011 1 17.6 1.76 8.8 -2012 1 19.36 0.0 8.8 -2013 1 17.6 0.0 10.56 -2014 1 19.36 1.76 10.56 -2015 1 17.6 1.76 12.32 -2016 1 19.36 0.0 12.32 -2017 1 17.6 0.0 14.08 -2018 1 19.36 1.76 14.08 -2019 1 17.6 1.76 15.84 -2020 1 19.36 0.0 15.84 -2021 1 17.6 0.0 17.6 -2022 1 19.36 1.76 17.6 -2023 1 17.6 1.76 19.36 -2024 1 19.36 0.0 19.36 -2025 1 17.6 0.0 21.12 -2026 1 19.36 1.76 21.12 -2027 1 17.6 1.76 22.88 -2028 1 19.36 0.0 22.88 -2029 1 17.6 0.0 24.64 -2030 1 19.36 1.76 24.64 -2031 1 17.6 1.76 26.4 -2032 1 19.36 0.0 26.4 -2033 1 17.6 0.0 28.16 -2034 1 19.36 1.76 28.16 -2035 1 17.6 1.76 29.92 -2036 1 19.36 0.0 29.92 -2037 1 17.6 0.0 31.68 -2038 1 19.36 1.76 31.68 -2039 1 17.6 1.76 33.44 -2040 1 19.36 0.0 33.44 -2041 1 17.6 3.52 0.0 -2042 1 19.36 5.28 0.0 -2043 1 17.6 5.28 1.76 -2044 1 19.36 3.52 1.76 -2045 1 17.6 3.52 3.52 -2046 1 19.36 5.28 3.52 -2047 1 17.6 5.28 5.28 -2048 1 19.36 3.52 5.28 -2049 1 17.6 3.52 7.04 -2050 1 19.36 5.28 7.04 -2051 1 17.6 5.28 8.8 -2052 1 19.36 3.52 8.8 -2053 1 17.6 3.52 10.56 -2054 1 19.36 5.28 10.56 -2055 1 17.6 5.28 12.32 -2056 1 19.36 3.52 12.32 -2057 1 17.6 3.52 14.08 -2058 1 19.36 5.28 14.08 -2059 1 17.6 5.28 15.84 -2060 1 19.36 3.52 15.84 -2061 1 17.6 3.52 17.6 -2062 1 19.36 5.28 17.6 -2063 1 17.6 5.28 19.36 -2064 1 19.36 3.52 19.36 -2065 1 17.6 3.52 21.12 -2066 1 19.36 5.28 21.12 -2067 1 17.6 5.28 22.88 -2068 1 19.36 3.52 22.88 -2069 1 17.6 3.52 24.64 -2070 1 19.36 5.28 24.64 -2071 1 17.6 5.28 26.4 -2072 1 19.36 3.52 26.4 -2073 1 17.6 3.52 28.16 -2074 1 19.36 5.28 28.16 -2075 1 17.6 5.28 29.92 -2076 1 19.36 3.52 29.92 -2077 1 17.6 3.52 31.68 -2078 1 19.36 5.28 31.68 -2079 1 17.6 5.28 33.44 -2080 1 19.36 3.52 33.44 -2081 1 17.6 7.04 0.0 -2082 1 19.36 8.8 0.0 -2083 1 17.6 8.8 1.76 -2084 1 19.36 7.04 1.76 -2085 1 17.6 7.04 3.52 -2086 1 19.36 8.8 3.52 -2087 1 17.6 8.8 5.28 -2088 1 19.36 7.04 5.28 -2089 1 17.6 7.04 7.04 -2090 1 19.36 8.8 7.04 -2091 1 17.6 8.8 8.8 -2092 1 19.36 7.04 8.8 -2093 1 17.6 7.04 10.56 -2094 1 19.36 8.8 10.56 -2095 1 17.6 8.8 12.32 -2096 1 19.36 7.04 12.32 -2097 1 17.6 7.04 14.08 -2098 1 19.36 8.8 14.08 -2099 1 17.6 8.8 15.84 -2100 1 19.36 7.04 15.84 -2101 1 17.6 7.04 17.6 -2102 1 19.36 8.8 17.6 -2103 1 17.6 8.8 19.36 -2104 1 19.36 7.04 19.36 -2105 1 17.6 7.04 21.12 -2106 1 19.36 8.8 21.12 -2107 1 17.6 8.8 22.88 -2108 1 19.36 7.04 22.88 -2109 1 17.6 7.04 24.64 -2110 1 19.36 8.8 24.64 -2111 1 17.6 8.8 26.4 -2112 1 19.36 7.04 26.4 -2113 1 17.6 7.04 28.16 -2114 1 19.36 8.8 28.16 -2115 1 17.6 8.8 29.92 -2116 1 19.36 7.04 29.92 -2117 1 17.6 7.04 31.68 -2118 1 19.36 8.8 31.68 -2119 1 17.6 8.8 33.44 -2120 1 19.36 7.04 33.44 -2121 1 17.6 10.56 0.0 -2122 1 19.36 12.32 0.0 -2123 1 17.6 12.32 1.76 -2124 1 19.36 10.56 1.76 -2125 1 17.6 10.56 3.52 -2126 1 19.36 12.32 3.52 -2127 1 17.6 12.32 5.28 -2128 1 19.36 10.56 5.28 -2129 1 17.6 10.56 7.04 -2130 1 19.36 12.32 7.04 -2131 1 17.6 12.32 8.8 -2132 1 19.36 10.56 8.8 -2133 1 17.6 10.56 10.56 -2134 1 19.36 12.32 10.56 -2135 1 17.6 12.32 12.32 -2136 1 19.36 10.56 12.32 -2137 1 17.6 10.56 14.08 -2138 1 19.36 12.32 14.08 -2139 1 17.6 12.32 15.84 -2140 1 19.36 10.56 15.84 -2141 1 17.6 10.56 17.6 -2142 1 19.36 12.32 17.6 -2143 1 17.6 12.32 19.36 -2144 1 19.36 10.56 19.36 -2145 1 17.6 10.56 21.12 -2146 1 19.36 12.32 21.12 -2147 1 17.6 12.32 22.88 -2148 1 19.36 10.56 22.88 -2149 1 17.6 10.56 24.64 -2150 1 19.36 12.32 24.64 -2151 1 17.6 12.32 26.4 -2152 1 19.36 10.56 26.4 -2153 1 17.6 10.56 28.16 -2154 1 19.36 12.32 28.16 -2155 1 17.6 12.32 29.92 -2156 1 19.36 10.56 29.92 -2157 1 17.6 10.56 31.68 -2158 1 19.36 12.32 31.68 -2159 1 17.6 12.32 33.44 -2160 1 19.36 10.56 33.44 -2161 1 17.6 14.08 0.0 -2162 1 19.36 15.84 0.0 -2163 1 17.6 15.84 1.76 -2164 1 19.36 14.08 1.76 -2165 1 17.6 14.08 3.52 -2166 1 19.36 15.84 3.52 -2167 1 17.6 15.84 5.28 -2168 1 19.36 14.08 5.28 -2169 1 17.6 14.08 7.04 -2170 1 19.36 15.84 7.04 -2171 1 17.6 15.84 8.8 -2172 1 19.36 14.08 8.8 -2173 1 17.6 14.08 10.56 -2174 1 19.36 15.84 10.56 -2175 1 17.6 15.84 12.32 -2176 1 19.36 14.08 12.32 -2177 1 17.6 14.08 14.08 -2178 1 19.36 15.84 14.08 -2179 1 17.6 15.84 15.84 -2180 1 19.36 14.08 15.84 -2181 1 17.6 14.08 17.6 -2182 1 19.36 15.84 17.6 -2183 1 17.6 15.84 19.36 -2184 1 19.36 14.08 19.36 -2185 1 17.6 14.08 21.12 -2186 1 19.36 15.84 21.12 -2187 1 17.6 15.84 22.88 -2188 1 19.36 14.08 22.88 -2189 1 17.6 14.08 24.64 -2190 1 19.36 15.84 24.64 -2191 1 17.6 15.84 26.4 -2192 1 19.36 14.08 26.4 -2193 1 17.6 14.08 28.16 -2194 1 19.36 15.84 28.16 -2195 1 17.6 15.84 29.92 -2196 1 19.36 14.08 29.92 -2197 1 17.6 14.08 31.68 -2198 1 19.36 15.84 31.68 -2199 1 17.6 15.84 33.44 -2200 1 19.36 14.08 33.44 -2201 1 17.6 17.6 0.0 -2202 1 19.36 19.36 0.0 -2203 1 17.6 19.36 1.76 -2204 1 19.36 17.6 1.76 -2205 1 17.6 17.6 3.52 -2206 1 19.36 19.36 3.52 -2207 1 17.6 19.36 5.28 -2208 1 19.36 17.6 5.28 -2209 1 17.6 17.6 7.04 -2210 1 19.36 19.36 7.04 -2211 1 17.6 19.36 8.8 -2212 1 19.36 17.6 8.8 -2213 1 17.6 17.6 10.56 -2214 1 19.36 19.36 10.56 -2215 1 17.6 19.36 12.32 -2216 1 19.36 17.6 12.32 -2217 1 17.6 17.6 14.08 -2218 1 19.36 19.36 14.08 -2219 1 17.6 19.36 15.84 -2220 1 19.36 17.6 15.84 -2221 1 17.6 17.6 17.6 -2222 1 19.36 19.36 17.6 -2223 1 17.6 19.36 19.36 -2224 1 19.36 17.6 19.36 -2225 1 17.6 17.6 21.12 -2226 1 19.36 19.36 21.12 -2227 1 17.6 19.36 22.88 -2228 1 19.36 17.6 22.88 -2229 1 17.6 17.6 24.64 -2230 1 19.36 19.36 24.64 -2231 1 17.6 19.36 26.4 -2232 1 19.36 17.6 26.4 -2233 1 17.6 17.6 28.16 -2234 1 19.36 19.36 28.16 -2235 1 17.6 19.36 29.92 -2236 1 19.36 17.6 29.92 -2237 1 17.6 17.6 31.68 -2238 1 19.36 19.36 31.68 -2239 1 17.6 19.36 33.44 -2240 1 19.36 17.6 33.44 -2241 1 17.6 21.12 0.0 -2242 1 19.36 22.88 0.0 -2243 1 17.6 22.88 1.76 -2244 1 19.36 21.12 1.76 -2245 1 17.6 21.12 3.52 -2246 1 19.36 22.88 3.52 -2247 1 17.6 22.88 5.28 -2248 1 19.36 21.12 5.28 -2249 1 17.6 21.12 7.04 -2250 1 19.36 22.88 7.04 -2251 1 17.6 22.88 8.8 -2252 1 19.36 21.12 8.8 -2253 1 17.6 21.12 10.56 -2254 1 19.36 22.88 10.56 -2255 1 17.6 22.88 12.32 -2256 1 19.36 21.12 12.32 -2257 1 17.6 21.12 14.08 -2258 1 19.36 22.88 14.08 -2259 1 17.6 22.88 15.84 -2260 1 19.36 21.12 15.84 -2261 1 17.6 21.12 17.6 -2262 1 19.36 22.88 17.6 -2263 1 17.6 22.88 19.36 -2264 1 19.36 21.12 19.36 -2265 1 17.6 21.12 21.12 -2266 1 19.36 22.88 21.12 -2267 1 17.6 22.88 22.88 -2268 1 19.36 21.12 22.88 -2269 1 17.6 21.12 24.64 -2270 1 19.36 22.88 24.64 -2271 1 17.6 22.88 26.4 -2272 1 19.36 21.12 26.4 -2273 1 17.6 21.12 28.16 -2274 1 19.36 22.88 28.16 -2275 1 17.6 22.88 29.92 -2276 1 19.36 21.12 29.92 -2277 1 17.6 21.12 31.68 -2278 1 19.36 22.88 31.68 -2279 1 17.6 22.88 33.44 -2280 1 19.36 21.12 33.44 -2281 1 17.6 24.64 0.0 -2282 1 19.36 26.4 0.0 -2283 1 17.6 26.4 1.76 -2284 1 19.36 24.64 1.76 -2285 1 17.6 24.64 3.52 -2286 1 19.36 26.4 3.52 -2287 1 17.6 26.4 5.28 -2288 1 19.36 24.64 5.28 -2289 1 17.6 24.64 7.04 -2290 1 19.36 26.4 7.04 -2291 1 17.6 26.4 8.8 -2292 1 19.36 24.64 8.8 -2293 1 17.6 24.64 10.56 -2294 1 19.36 26.4 10.56 -2295 1 17.6 26.4 12.32 -2296 1 19.36 24.64 12.32 -2297 1 17.6 24.64 14.08 -2298 1 19.36 26.4 14.08 -2299 1 17.6 26.4 15.84 -2300 1 19.36 24.64 15.84 -2301 1 17.6 24.64 17.6 -2302 1 19.36 26.4 17.6 -2303 1 17.6 26.4 19.36 -2304 1 19.36 24.64 19.36 -2305 1 17.6 24.64 21.12 -2306 1 19.36 26.4 21.12 -2307 1 17.6 26.4 22.88 -2308 1 19.36 24.64 22.88 -2309 1 17.6 24.64 24.64 -2310 1 19.36 26.4 24.64 -2311 1 17.6 26.4 26.4 -2312 1 19.36 24.64 26.4 -2313 1 17.6 24.64 28.16 -2314 1 19.36 26.4 28.16 -2315 1 17.6 26.4 29.92 -2316 1 19.36 24.64 29.92 -2317 1 17.6 24.64 31.68 -2318 1 19.36 26.4 31.68 -2319 1 17.6 26.4 33.44 -2320 1 19.36 24.64 33.44 -2321 1 17.6 28.16 0.0 -2322 1 19.36 29.92 0.0 -2323 1 17.6 29.92 1.76 -2324 1 19.36 28.16 1.76 -2325 1 17.6 28.16 3.52 -2326 1 19.36 29.92 3.52 -2327 1 17.6 29.92 5.28 -2328 1 19.36 28.16 5.28 -2329 1 17.6 28.16 7.04 -2330 1 19.36 29.92 7.04 -2331 1 17.6 29.92 8.8 -2332 1 19.36 28.16 8.8 -2333 1 17.6 28.16 10.56 -2334 1 19.36 29.92 10.56 -2335 1 17.6 29.92 12.32 -2336 1 19.36 28.16 12.32 -2337 1 17.6 28.16 14.08 -2338 1 19.36 29.92 14.08 -2339 1 17.6 29.92 15.84 -2340 1 19.36 28.16 15.84 -2341 1 17.6 28.16 17.6 -2342 1 19.36 29.92 17.6 -2343 1 17.6 29.92 19.36 -2344 1 19.36 28.16 19.36 -2345 1 17.6 28.16 21.12 -2346 1 19.36 29.92 21.12 -2347 1 17.6 29.92 22.88 -2348 1 19.36 28.16 22.88 -2349 1 17.6 28.16 24.64 -2350 1 19.36 29.92 24.64 -2351 1 17.6 29.92 26.4 -2352 1 19.36 28.16 26.4 -2353 1 17.6 28.16 28.16 -2354 1 19.36 29.92 28.16 -2355 1 17.6 29.92 29.92 -2356 1 19.36 28.16 29.92 -2357 1 17.6 28.16 31.68 -2358 1 19.36 29.92 31.68 -2359 1 17.6 29.92 33.44 -2360 1 19.36 28.16 33.44 -2361 1 17.6 31.68 0.0 -2362 1 19.36 33.44 0.0 -2363 1 17.6 33.44 1.76 -2364 1 19.36 31.68 1.76 -2365 1 17.6 31.68 3.52 -2366 1 19.36 33.44 3.52 -2367 1 17.6 33.44 5.28 -2368 1 19.36 31.68 5.28 -2369 1 17.6 31.68 7.04 -2370 1 19.36 33.44 7.04 -2371 1 17.6 33.44 8.8 -2372 1 19.36 31.68 8.8 -2373 1 17.6 31.68 10.56 -2374 1 19.36 33.44 10.56 -2375 1 17.6 33.44 12.32 -2376 1 19.36 31.68 12.32 -2377 1 17.6 31.68 14.08 -2378 1 19.36 33.44 14.08 -2379 1 17.6 33.44 15.84 -2380 1 19.36 31.68 15.84 -2381 1 17.6 31.68 17.6 -2382 1 19.36 33.44 17.6 -2383 1 17.6 33.44 19.36 -2384 1 19.36 31.68 19.36 -2385 1 17.6 31.68 21.12 -2386 1 19.36 33.44 21.12 -2387 1 17.6 33.44 22.88 -2388 1 19.36 31.68 22.88 -2389 1 17.6 31.68 24.64 -2390 1 19.36 33.44 24.64 -2391 1 17.6 33.44 26.4 -2392 1 19.36 31.68 26.4 -2393 1 17.6 31.68 28.16 -2394 1 19.36 33.44 28.16 -2395 1 17.6 33.44 29.92 -2396 1 19.36 31.68 29.92 -2397 1 17.6 31.68 31.68 -2398 1 19.36 33.44 31.68 -2399 1 17.6 33.44 33.44 -2400 1 19.36 31.68 33.44 -2401 1 21.12 0.0 0.0 -2402 1 22.88 1.76 0.0 -2403 1 21.12 1.76 1.76 -2404 1 22.88 0.0 1.76 -2405 1 21.12 0.0 3.52 -2406 1 22.88 1.76 3.52 -2407 1 21.12 1.76 5.28 -2408 1 22.88 0.0 5.28 -2409 1 21.12 0.0 7.04 -2410 1 22.88 1.76 7.04 -2411 1 21.12 1.76 8.8 -2412 1 22.88 0.0 8.8 -2413 1 21.12 0.0 10.56 -2414 1 22.88 1.76 10.56 -2415 1 21.12 1.76 12.32 -2416 1 22.88 0.0 12.32 -2417 1 21.12 0.0 14.08 -2418 1 22.88 1.76 14.08 -2419 1 21.12 1.76 15.84 -2420 1 22.88 0.0 15.84 -2421 1 21.12 0.0 17.6 -2422 1 22.88 1.76 17.6 -2423 1 21.12 1.76 19.36 -2424 1 22.88 0.0 19.36 -2425 1 21.12 0.0 21.12 -2426 1 22.88 1.76 21.12 -2427 1 21.12 1.76 22.88 -2428 1 22.88 0.0 22.88 -2429 1 21.12 0.0 24.64 -2430 1 22.88 1.76 24.64 -2431 1 21.12 1.76 26.4 -2432 1 22.88 0.0 26.4 -2433 1 21.12 0.0 28.16 -2434 1 22.88 1.76 28.16 -2435 1 21.12 1.76 29.92 -2436 1 22.88 0.0 29.92 -2437 1 21.12 0.0 31.68 -2438 1 22.88 1.76 31.68 -2439 1 21.12 1.76 33.44 -2440 1 22.88 0.0 33.44 -2441 1 21.12 3.52 0.0 -2442 1 22.88 5.28 0.0 -2443 1 21.12 5.28 1.76 -2444 1 22.88 3.52 1.76 -2445 1 21.12 3.52 3.52 -2446 1 22.88 5.28 3.52 -2447 1 21.12 5.28 5.28 -2448 1 22.88 3.52 5.28 -2449 1 21.12 3.52 7.04 -2450 1 22.88 5.28 7.04 -2451 1 21.12 5.28 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12.32 7.04 +971 1 31.68 12.32 8.8 +972 1 33.44 10.56 8.8 +973 1 31.68 10.56 10.56 +974 1 33.44 12.32 10.56 +975 1 31.68 12.32 12.32 +976 1 33.44 10.56 12.32 +977 1 31.68 10.56 14.08 +978 1 33.44 12.32 14.08 +979 1 31.68 12.32 15.84 +980 1 33.44 10.56 15.84 +981 1 31.68 14.08 0.0 +982 1 33.44 15.84 0.0 +983 1 31.68 15.84 1.76 +984 1 33.44 14.08 1.76 +985 1 31.68 14.08 3.52 +986 1 33.44 15.84 3.52 +987 1 31.68 15.84 5.28 +988 1 33.44 14.08 5.28 +989 1 31.68 14.08 7.04 +990 1 33.44 15.84 7.04 +991 1 31.68 15.84 8.8 +992 1 33.44 14.08 8.8 +993 1 31.68 14.08 10.56 +994 1 33.44 15.84 10.56 +995 1 31.68 15.84 12.32 +996 1 33.44 14.08 12.32 +997 1 31.68 14.08 14.08 +998 1 33.44 15.84 14.08 +999 1 31.68 15.84 15.84 +1000 1 33.44 14.08 15.84 diff --git a/data/lattice_final.lmp b/data/lattice_final.lmp index eec367f..ab68776 100644 --- a/data/lattice_final.lmp +++ b/data/lattice_final.lmp @@ -1,9 +1,9 @@ LAMMPS data file via write_data, version 17 Apr 2024, timestep = 1000, units = metal -1280 atoms +768 atoms 1 atom types --1.7614888709184777 72.3022706075733 xlo xhi +-0.6650245187203617 42.278819267736196 xlo xhi 0 14.44 ylo yhi 0 14.44 zlo zhi @@ -13,2566 +13,1542 @@ Masses Atoms # atomic -3 1 -1.6383944872502625 1.5378172669102077 1.845942302619773 0 0 0 -6 1 0.23937132547372936 1.6914216872576362 3.6438021934982756 0 0 0 -20 1 0.27595635974937416 3.4608934849219852 1.7973301992961852 0 0 0 -21 1 -1.7171949478929476 3.6441341096874074 3.5037653869641687 0 0 0 -85 1 2.105281675432261 3.6427239441737633 3.400000749486119 0 0 0 -67 1 2.117002634695305 1.603523012785343 1.7622795148216206 0 0 0 -2 1 0.23432492611917002 1.611603705548502 5.822223411655614e-05 0 0 0 -70 1 4.020379215795769 1.8130720820115156 3.4497664067025005 0 0 0 -84 1 3.8411605575002845 3.4657628910987897 1.704503419084463 0 0 0 -149 1 5.901174828595251 3.5437482060502328 3.518719499679915 0 0 0 -131 1 5.9185343635209025 1.9320865899352269 1.5235685095845626 0 0 0 -68 1 4.079607853096989 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"a/data/\344\275\223\347\263\273\345\214\272\345\237\237\346\270\251\345\272\246_\345\215\225\345\205\203\347\264\240.png" "b/data/\344\275\223\347\263\273\345\214\272\345\237\237\346\270\251\345\272\246_\345\215\225\345\205\203\347\264\240.png" deleted file mode 100644 index f269801..0000000 Binary files "a/data/\344\275\223\347\263\273\345\214\272\345\237\237\346\270\251\345\272\246_\345\215\225\345\205\203\347\264\240.png" and /dev/null differ diff --git "a/data/\344\275\223\347\263\273\345\214\272\345\237\237\346\270\251\345\272\246_\345\215\225\345\205\203\347\264\240.txt" "b/data/\344\275\223\347\263\273\345\214\272\345\237\237\346\270\251\345\272\246_\345\215\225\345\205\203\347\264\240.txt" deleted file mode 100644 index 1af32b9..0000000 --- "a/data/\344\275\223\347\263\273\345\214\272\345\237\237\346\270\251\345\272\246_\345\215\225\345\205\203\347\264\240.txt" +++ /dev/null @@ -1,21 +0,0 @@ -X/Å Temperature/K -18.05 415.468 -36.1 442.058 -54.15 420.243 -72.2 416.02 -90.25 385.842 -108.3 371.997 -126.35 356.436 -144.4 343.366 -162.45 358.31 -180.5 330.768 -198.55 318.057 -216.6 347.983 -234.65 332.314 -252.7 322.161 -270.75 314.886 -288.8 306.421 -306.85 288.53 -324.9 274.114 -342.95 242.589 -361.0 258.251 diff --git "a/data/\344\275\223\347\263\273\346\270\251\345\272\246\346\233\262\347\272\277_\345\215\225\345\205\203\347\264\240.png" "b/data/\344\275\223\347\263\273\346\270\251\345\272\246\346\233\262\347\272\277_\345\215\225\345\205\203\347\264\240.png" deleted file mode 100644 index 2c793ca..0000000 Binary files "a/data/\344\275\223\347\263\273\346\270\251\345\272\246\346\233\262\347\272\277_\345\215\225\345\205\203\347\264\240.png" and /dev/null differ diff --git "a/data/\344\275\223\347\263\273\346\270\251\345\272\246\346\233\262\347\272\277_\345\215\225\345\205\203\347\264\240.txt" "b/data/\344\275\223\347\263\273\346\270\251\345\272\246\346\233\262\347\272\277_\345\215\225\345\205\203\347\264\240.txt" deleted file mode 100644 index f65287a..0000000 --- "a/data/\344\275\223\347\263\273\346\270\251\345\272\246\346\233\262\347\272\277_\345\215\225\345\205\203\347\264\240.txt" +++ /dev/null @@ -1,110 +0,0 @@ -Time/ps Temperature/K -0.01 141.2377 -0.02 188.208404 -0.03 200.115752 -0.04 193.666716 -0.05 237.705606 -0.06 265.154299 -0.07 273.824433 -0.08 306.263942 -0.09 312.179056 -0.1 304.513548 -0.1 304.513548 -0.11 311.732728 -0.12 287.473287 -0.13 290.620667 -0.14 297.452254 -0.15 302.779082 -0.16 304.961968 -0.17 301.198774 -0.18 292.863365 -0.19 295.06025 -0.2 300.210507 -0.2 300.210507 -0.21 302.007719 -0.22 306.071843 -0.23 301.297767 -0.24 295.002108 -0.25 294.560001 -0.26 300.985052 -0.27 303.079322 -0.28 304.967629 -0.29 303.28284 -0.3 298.866924 -0.3 298.866924 -0.31 295.030737 -0.32 296.352561 -0.33 303.603667 -0.34 297.931699 -0.35 301.994501 -0.36 298.437854 -0.37 298.710031 -0.38 301.848201 -0.39 300.353446 -0.4 302.608268 -0.4 302.608268 -0.41 298.903929 -0.42 302.146122 -0.43 295.716772 -0.44 297.453036 -0.45 296.948839 -0.46 302.719324 -0.47 300.937639 -0.48 303.6541 -0.49 300.231526 -0.5 294.932031 -0.5 294.932031 -0.51 299.430202 -0.52 301.22772 -0.53 305.48283 -0.54 305.375404 -0.55 296.591763 -0.56 292.746907 -0.57 296.808685 -0.58 301.629856 -0.59 303.261517 -0.6 300.957621 -0.6 300.957621 -0.61 297.044425 -0.62 297.121786 -0.63 300.995155 -0.64 303.264634 -0.65 305.139858 -0.66 299.665832 -0.67 298.251814 -0.68 296.536739 -0.69 300.311789 -0.7 300.411599 -0.7 300.411599 -0.71 301.76027 -0.72 301.20123 -0.73 298.436252 -0.74 298.588342 -0.75 299.799071 -0.76 301.164849 -0.77 301.729564 -0.78 303.144629 -0.79 301.518481 -0.8 297.760017 -0.8 297.760017 -0.81 297.991996 -0.82 297.500588 -0.83 301.968325 -0.84 301.281198 -0.85 302.323109 -0.86 301.430153 -0.87 299.359182 -0.88 299.831713 -0.89 304.139412 -0.9 301.946381 -0.9 301.946381 -0.91 302.671653 -0.92 299.87208 -0.93 304.954175 -0.94 298.880075 -0.95 301.53863 -0.96 304.911731 -0.97 297.695319 -0.98 298.810084 -0.99 302.737256 -1.0 302.545935 diff --git "a/data/\346\231\266\344\275\223\345\216\237\345\255\2203D\346\270\262\346\237\223\345\233\276_\344\276\235\346\270\251\345\272\246\347\235\200\350\211\262.png" "b/data/\346\231\266\344\275\223\345\216\237\345\255\2203D\346\270\262\346\237\223\345\233\276_\344\276\235\346\270\251\345\272\246\347\235\200\350\211\262.png" deleted file mode 100644 index 7c364c6..0000000 Binary files "a/data/\346\231\266\344\275\223\345\216\237\345\255\2203D\346\270\262\346\237\223\345\233\276_\344\276\235\346\270\251\345\272\246\347\235\200\350\211\262.png" and /dev/null differ diff --git "a/data/\346\231\266\344\275\223\345\216\237\345\255\2203D\346\270\262\346\237\223\345\233\276_\347\252\201\345\207\272\346\230\276\347\244\272\347\251\272\344\275\215.png" "b/data/\346\231\266\344\275\223\345\216\237\345\255\2203D\346\270\262\346\237\223\345\233\276_\347\252\201\345\207\272\346\230\276\347\244\272\347\251\272\344\275\215.png" deleted file mode 100644 index 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fix final 0 -133.657895681943 -133.657895681943 -188.059346521512 -188.059346521512 -148.037067542219 -148.037067542219 -189.339165613247 -189.339165613247 -193.070705404359 -193.070705404359 -183.805986724796 -183.805986724796 -233.438393141359 -233.438393141359 -245.035761923177 -245.035761923177 +75.280907265052 +75.280907265052 +133.054693083081 +133.054693083081 +128.844979899667 +128.844979899667 +148.109950224459 +148.109950224459 +129.306898388979 +129.306898388979 +119.62967380648 +119.62967380648 +144.137407810382 +144.137407810382 +127.618444326187 +127.618444326187 +152.749243441229 +152.749243441229 +158.911809013025 diff --git a/log.lammps b/log.lammps deleted file mode 100644 index 16543d0..0000000 --- a/log.lammps +++ /dev/null @@ -1,1069 +0,0 @@ -LAMMPS (17 Apr 2024) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -Loaded 1 plugins from G:\lammps\LAMMPS 64-bit 17Apr2024-MSMPI\plugins -variable init_tempareture equal 300.0 -variable setted_tempareture equal 300.0 -variable lattice_ensemble string nvt -variable lattice_steps equal 1000.0 -variable heat_flux equal 1.64 -variable heat_ensemble string nve -variable sim_steps equal 2500.0 -variable vacancy equal 0 -variable type_1 string Cu -variable potential_name string data/Cu.eam.alloy -variable lattice_x_max_1 equal 72.2 -# 模型参数 - - - -# variable potential_name string data/Cu.eam.alloy # 势函数文件名 - -# variable type_1 string Cu # 所选元素 - -# variable init_tempareture equal 300 # 体系初始初始温度 - -# variable setted_tempareture equal 300 # nvt弛豫下的设定温度 - -# variable heat_flux equal 10 # 体系引入热流大小 - -# variable lattice_steps equal 1000 # 弛豫步数 - -# variable lattice_ensemble string nvt # 弛豫所选系综名称 - -# variable lattice_x_max_1 equal 36.1 # 体系x最大值 - -# variable sim_steps equal 1000 # 热导率nve模拟下的弛豫时间 - - - -units metal - -boundary s p p - -atom_style atomic - -timestep 0.01 - -neighbor 2 bin - -neigh_modify check no - - - -# 体系模型读取 - -read_data data/lattice.lmp - -Reading data file ... - orthogonal box = (0 0 0) to (72.2 14.44 14.44) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1280 atoms - read_data CPU = 0.010 seconds - - -# 力场设置 - -# pair_style eam/alloy - -# pair_coeff * * ${potential_name} ${type_1} - -pair_style eam/alloy - -pair_coeff * * ${potential_name} ${type_1} - -pair_coeff * * data/Cu.eam.alloy ${type_1} - -pair_coeff * * data/Cu.eam.alloy Cu - -Reading eam/alloy potential file data/Cu.eam.alloy with DATE: 2024-09-11 - - -# 能量最小化 - -variable lattice_min_steps equal ${lattice_steps}/10 - -variable lattice_min_steps equal 1000/10 - -min_style cg - -minimize 0 0 ${lattice_min_steps} ${lattice_min_steps} - -minimize 0 0 100 ${lattice_min_steps} - -minimize 0 0 100 100 - -Neighbor list info ... - update: every = 1 steps, delay = 0 steps, check = no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.715752 - ghost atom cutoff = 7.715752 - binsize = 3.857876, bins = 19 4 4 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.581 | 4.581 | 4.581 Mbytes - Step Temp E_pair E_mol TotEng Press Volume - 0 0 -4490.4192 0 -4490.4192 646.17982 14681.326 - 50 0 -4490.5148 0 -4490.5148 -2706.2524 14718.307 -Loop time of 0.422916 on 1 procs for 50 steps with 1280 atoms - -40.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -Minimization stats: - Stopping criterion = max force evaluations - Energy initial, next-to-last, final = - -4490.41924257896 -4490.51480693129 -4490.51480693321 - Force two-norm initial, final = 0.5709356 0.00011600289 - Force max component initial, final = 0.058122708 7.423226e-06 - Final line search alpha, max atom move = 1 7.423226e-06 - Iterations, force evaluations = 50 100 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.20088 | 0.20088 | 0.20088 | 0.0 | 47.50 -Neigh | 0.20774 | 0.20774 | 0.20774 | 0.0 | 49.12 -Comm | 0.003921 | 0.003921 | 0.003921 | 0.0 | 0.93 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.01038 | | | 2.45 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 108096 ave 108096 max 108096 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 108096 -Ave neighs/atom = 84.45 -Neighbor list builds = 101 -Dangerous builds not checked -reset_timestep 0 - - - -# 温度初始化 - -velocity all create ${init_tempareture} 32133 - -velocity all create 300 32133 - - - -# 弛豫 - -variable lattice_steps_thermo equal ${lattice_steps}/100 - -variable lattice_steps_thermo equal 1000/100 - -thermo ${lattice_steps_thermo} - -thermo 10 - -thermo_style custom step temp - -variable result_iterate_step equal step - -variable result_iterate_temp equal temp - -fix result_iterate all print ${lattice_steps_thermo} '${result_iterate_step} ${result_iterate_temp}' file result_iterate.txt screen no - -fix result_iterate all print 10 '${result_iterate_step} ${result_iterate_temp}' file result_iterate.txt screen no - -if '${lattice_ensemble}==nvt' then 'fix 1 all ${lattice_ensemble} temp ${init_tempareture} ${setted_tempareture} 0.1' - -fix 1 all ${lattice_ensemble} temp ${init_tempareture} ${setted_tempareture} 0.1 -fix 1 all nvt temp ${init_tempareture} ${setted_tempareture} 0.1 -fix 1 all nvt temp 300 ${setted_tempareture} 0.1 -fix 1 all nvt temp 300 300 0.1 -if '${lattice_ensemble}==nve' then 'fix 1 all ${lattice_ensemble}' - - - -variable lattice_steps_temp equal ${lattice_steps}/10 - -variable lattice_steps_temp equal 1000/10 - -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 0 300 - 10 141.28481 - 20 195.0016 - 30 212.84918 - 40 221.71496 - 50 278.24716 - 60 297.29953 - 70 311.80823 - 80 312.40815 - 90 299.98634 - 100 285.28151 -Loop time of 0.405241 on 1 procs for 100 steps with 1280 atoms - -Performance: 213.206 ns/day, 0.113 hours/ns, 246.767 timesteps/s, 315.861 katom-step/s -19.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.17484 | 0.17484 | 0.17484 | 0.0 | 43.14 -Neigh | 0.21332 | 0.21332 | 0.21332 | 0.0 | 52.64 -Comm | 0.004417 | 0.004417 | 0.004417 | 0.0 | 1.09 -Output | 0.001378 | 0.001378 | 0.001378 | 0.0 | 0.34 -Modify | 0.002021 | 0.002021 | 0.002021 | 0.0 | 0.50 -Other | | 0.009272 | | | 2.29 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 96281 ave 96281 max 96281 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 96281 -Ave neighs/atom = 75.219531 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 100 285.28151 - 110 286.27762 - 120 299.15269 - 130 296.0931 - 140 315.15852 - 150 312.18149 - 160 296.02948 - 170 297.95317 - 180 303.23051 - 190 296.81613 - 200 313.70008 -Loop time of 0.380799 on 1 procs for 100 steps with 1280 atoms - -Performance: 226.891 ns/day, 0.106 hours/ns, 262.606 timesteps/s, 336.135 katom-step/s -20.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.16488 | 0.16488 | 0.16488 | 0.0 | 43.30 -Neigh | 0.19989 | 0.19989 | 0.19989 | 0.0 | 52.49 -Comm | 0.004265 | 0.004265 | 0.004265 | 0.0 | 1.12 -Output | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.35 -Modify | 0.001974 | 0.001974 | 0.001974 | 0.0 | 0.52 -Other | | 0.008466 | | | 2.22 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 94433 ave 94433 max 94433 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 94433 -Ave neighs/atom = 73.775781 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 200 313.70008 - 210 306.13569 - 220 300.92529 - 230 295.26005 - 240 296.66056 - 250 302.57652 - 260 309.86877 - 270 302.81176 - 280 296.24019 - 290 299.08712 - 300 290.06971 -Loop time of 0.393433 on 1 procs for 100 steps with 1280 atoms - -Performance: 219.605 ns/day, 0.109 hours/ns, 254.173 timesteps/s, 325.341 katom-step/s -27.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.16991 | 0.16991 | 0.16991 | 0.0 | 43.19 -Neigh | 0.20536 | 0.20536 | 0.20536 | 0.0 | 52.20 -Comm | 0.0045 | 0.0045 | 0.0045 | 0.0 | 1.14 -Output | 0.001387 | 0.001387 | 0.001387 | 0.0 | 0.35 -Modify | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.53 -Other | | 0.01018 | | | 2.59 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 96867 ave 96867 max 96867 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 96867 -Ave neighs/atom = 75.677344 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 300 290.06971 - 310 300.28936 - 320 289.25829 - 330 312.49596 - 340 306.66968 - 350 292.73407 - 360 300.90437 - 370 299.4045 - 380 291.19741 - 390 300.08178 - 400 303.78915 -Loop time of 0.401168 on 1 procs for 100 steps with 1280 atoms - -Performance: 215.371 ns/day, 0.111 hours/ns, 249.272 timesteps/s, 319.068 katom-step/s -23.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.17275 | 0.17275 | 0.17275 | 0.0 | 43.06 -Neigh | 0.21156 | 0.21156 | 0.21156 | 0.0 | 52.74 -Comm | 0.004588 | 0.004588 | 0.004588 | 0.0 | 1.14 -Output | 0.001445 | 0.001445 | 0.001445 | 0.0 | 0.36 -Modify | 0.002016 | 0.002016 | 0.002016 | 0.0 | 0.50 -Other | | 0.008811 | | | 2.20 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 100540 ave 100540 max 100540 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 100540 -Ave neighs/atom = 78.546875 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 400 303.78915 - 410 302.84352 - 420 291.77479 - 430 296.1702 - 440 296.41855 - 450 301.09254 - 460 310.70195 - 470 302.59398 - 480 302.15139 - 490 292.71324 - 500 297.17201 -Loop time of 0.399155 on 1 procs for 100 steps with 1280 atoms - -Performance: 216.457 ns/day, 0.111 hours/ns, 250.529 timesteps/s, 320.677 katom-step/s -11.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.17184 | 0.17184 | 0.17184 | 0.0 | 43.05 -Neigh | 0.21084 | 0.21084 | 0.21084 | 0.0 | 52.82 -Comm | 0.004446 | 0.004446 | 0.004446 | 0.0 | 1.11 -Output | 0.001403 | 0.001403 | 0.001403 | 0.0 | 0.35 -Modify | 0.001965 | 0.001965 | 0.001965 | 0.0 | 0.49 -Other | | 0.008668 | | | 2.17 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 96433 ave 96433 max 96433 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 96433 -Ave neighs/atom = 75.338281 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 500 297.17201 - 510 297.48602 - 520 296.19197 - 530 303.1922 - 540 290.99539 - 550 297.81688 - 560 299.00137 - 570 303.48546 - 580 302.65704 - 590 315.26399 - 600 317.91157 -Loop time of 0.380999 on 1 procs for 100 steps with 1280 atoms - -Performance: 226.772 ns/day, 0.106 hours/ns, 262.468 timesteps/s, 335.959 katom-step/s -16.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.1646 | 0.1646 | 0.1646 | 0.0 | 43.20 -Neigh | 0.20011 | 0.20011 | 0.20011 | 0.0 | 52.52 -Comm | 0.004443 | 0.004443 | 0.004443 | 0.0 | 1.17 -Output | 0.001414 | 0.001414 | 0.001414 | 0.0 | 0.37 -Modify | 0.001957 | 0.001957 | 0.001957 | 0.0 | 0.51 -Other | | 0.008475 | | | 2.22 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 94616 ave 94616 max 94616 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 94616 -Ave neighs/atom = 73.91875 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 600 317.91157 - 610 308.64587 - 620 312.33468 - 630 301.33247 - 640 306.74178 - 650 301.25936 - 660 298.71657 - 670 302.64586 - 680 295.78986 - 690 306.40428 - 700 305.91934 -Loop time of 0.388555 on 1 procs for 100 steps with 1280 atoms - -Performance: 222.362 ns/day, 0.108 hours/ns, 257.364 timesteps/s, 329.426 katom-step/s -8.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.16667 | 0.16667 | 0.16667 | 0.0 | 42.89 -Neigh | 0.20509 | 0.20509 | 0.20509 | 0.0 | 52.78 -Comm | 0.004667 | 0.004667 | 0.004667 | 0.0 | 1.20 -Output | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.36 -Modify | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.51 -Other | | 0.008773 | | | 2.26 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 96973 ave 96973 max 96973 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 96973 -Ave neighs/atom = 75.760156 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 700 305.91934 - 710 304.51959 - 720 294.01867 - 730 293.2412 - 740 289.71756 - 750 290.11205 - 760 296.77302 - 770 301.53683 - 780 314.36982 - 790 303.92066 - 800 294.24358 -Loop time of 0.411925 on 1 procs for 100 steps with 1280 atoms - -Performance: 209.747 ns/day, 0.114 hours/ns, 242.763 timesteps/s, 310.736 katom-step/s -37.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.17674 | 0.17674 | 0.17674 | 0.0 | 42.91 -Neigh | 0.21789 | 0.21789 | 0.21789 | 0.0 | 52.90 -Comm | 0.004769 | 0.004769 | 0.004769 | 0.0 | 1.16 -Output | 0.001501 | 0.001501 | 0.001501 | 0.0 | 0.36 -Modify | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.50 -Other | | 0.008949 | | | 2.17 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 100039 ave 100039 max 100039 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 100039 -Ave neighs/atom = 78.155469 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 800 294.24358 - 810 285.56815 - 820 290.46033 - 830 296.17159 - 840 302.05463 - 850 299.64394 - 860 297.16011 - 870 294.18491 - 880 299.44667 - 890 299.40086 - 900 296.9293 -Loop time of 0.398544 on 1 procs for 100 steps with 1280 atoms - -Performance: 216.789 ns/day, 0.111 hours/ns, 250.913 timesteps/s, 321.169 katom-step/s -19.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.17124 | 0.17124 | 0.17124 | 0.0 | 42.97 -Neigh | 0.21061 | 0.21061 | 0.21061 | 0.0 | 52.84 -Comm | 0.004467 | 0.004467 | 0.004467 | 0.0 | 1.12 -Output | 0.001382 | 0.001382 | 0.001382 | 0.0 | 0.35 -Modify | 0.001964 | 0.001964 | 0.001964 | 0.0 | 0.49 -Other | | 0.008884 | | | 2.23 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 96017 ave 96017 max 96017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 96017 -Ave neighs/atom = 75.013281 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... -run ${lattice_steps_temp} - -run 100 - -Per MPI rank memory allocation (min/avg/max) = 3.459 | 3.459 | 3.459 Mbytes - Step Temp - 900 296.9293 - 910 294.26912 - 920 295.5843 - 930 304.69669 - 940 291.54148 - 950 296.79604 - 960 294.18153 - 970 294.66446 - 980 301.54484 - 990 300.31335 - 1000 298.20634 -Loop time of 0.401452 on 1 procs for 100 steps with 1280 atoms - -Performance: 215.219 ns/day, 0.112 hours/ns, 249.096 timesteps/s, 318.843 katom-step/s -35.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.17462 | 0.17462 | 0.17462 | 0.0 | 43.50 -Neigh | 0.20894 | 0.20894 | 0.20894 | 0.0 | 52.05 -Comm | 0.004873 | 0.004873 | 0.004873 | 0.0 | 1.21 -Output | 0.001432 | 0.001432 | 0.001432 | 0.0 | 0.36 -Modify | 0.002284 | 0.002284 | 0.002284 | 0.0 | 0.57 -Other | | 0.009305 | | | 2.32 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 94836 ave 94836 max 94836 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 94836 -Ave neighs/atom = 74.090625 -Neighbor list builds = 100 -Dangerous builds not checked -write_data data/lattice_final.lmp - -System init for write_data ... - - -unfix 1 - -unfix result_iterate - -reset_timestep 0 - - - - - - - -# 热导率计算 - -# 设置热源、冷源区域 - -# 换区域 - -variable lattice_x_min_temp equal ${lattice_x_max_1}/20 - -variable lattice_x_min_temp equal 72.2/20 - -variable lattice_x_min_temp_1 equal ${lattice_x_min_temp}*2 - -variable lattice_x_min_temp_1 equal 3.61*2 - -variable lattice_x_max_temp_2 equal ${lattice_x_max_1}-${lattice_x_min_temp} - -variable lattice_x_max_temp_2 equal 72.2-${lattice_x_min_temp} - -variable lattice_x_max_temp_2 equal 72.2-3.61 - -variable lattice_x_max_temp_3 equal ${lattice_x_max_1}-2*${lattice_x_min_temp} - -variable lattice_x_max_temp_3 equal 72.2-2*${lattice_x_min_temp} - -variable lattice_x_max_temp_3 equal 72.2-2*3.61 - -region hot block ${lattice_x_min_temp} ${lattice_x_min_temp_1} INF INF INF INF - -region hot block 3.61 ${lattice_x_min_temp_1} INF INF INF INF - -region hot block 3.61 7.22 INF INF INF INF - -region cold block ${lattice_x_max_temp_3} ${lattice_x_max_temp_2} INF INF INF INF - -region cold block 64.98 ${lattice_x_max_temp_2} INF INF INF INF - -region cold block 64.98 68.59 INF INF INF INF - -# 计算冷热源区域温度 - -compute Thot all temp/region hot - -compute Tcold all temp/region cold - -# 设定nve系综 - -fix iterate_heat all nve - -# 热源处持续输入热量 - -fix hot all heat 1 ${heat_flux} region hot - -fix hot all heat 1 1.64 region hot - -# 冷源处持续抽走热量 - -variable heat_flux_temp equal -${heat_flux} - -variable heat_flux_temp equal -1.64 - -fix cold all heat 1 ${heat_flux_temp} region cold - -fix cold all heat 1 -1.64 region cold - -# 设定热力学参数输出 - -#c_是提取compute的结果 - - - -# 运行1000步 - -variable sim_steps_temp equal ${sim_steps}/10 - -variable sim_steps_temp equal 2500/10 - - - -compute ke all ke/atom - -# 根据原子动能计算原子温度 - -variable temp atom c_ke/(1.5*8.625e-5) - -compute layers all chunk/atom bin/1d x lower 0.05 units reduced - - - -variable sim_steps_thermo equal ${sim_steps}/10 - -variable sim_steps_thermo equal 2500/10 - -# 计算块内原子温度 - -fix 2 all ave/chunk 1 50 ${sim_steps_thermo} layers v_temp file result_heat_1.txt - -fix 2 all ave/chunk 1 50 250 layers v_temp file result_heat_1.txt - -# 计算温差 - -variable tdiff equal f_2[2][3]-f_2[19][3] - -# 计算平均温差 - -fix ave all ave/time 1 1 ${sim_steps_thermo} v_tdiff ave running start 0 - -fix ave all ave/time 1 1 250 v_tdiff ave running start 0 - -# 输出平均温差 - - - -thermo_style custom step temp c_Thot c_Tcold v_tdiff - -thermo ${sim_steps_thermo} - -thermo 250 - - - -fix final all print ${sim_steps_thermo} '${tdiff}' file final_tdiff.txt screen no - -fix final all print 250 '${tdiff}' file final_tdiff.txt screen no - -dump result_pdos all custom 100 result_pdos.txt id vx vy vz - - - -run ${sim_steps_temp} - -run 250 - -Per MPI rank memory allocation (min/avg/max) = 3.71 | 3.71 | 3.71 Mbytes - Step Temp c_Thot c_Tcold v_tdiff - 0 298.20634 299.94539 276.50748 0 - 250 338.19372 389.72221 291.33414 133.6579 -Loop time of 1.04529 on 1 procs for 250 steps with 1280 atoms - -Performance: 206.642 ns/day, 0.116 hours/ns, 239.169 timesteps/s, 306.136 katom-step/s -20.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.44832 | 0.44832 | 0.44832 | 0.0 | 42.89 -Neigh | 0.54147 | 0.54147 | 0.54147 | 0.0 | 51.80 -Comm | 0.012129 | 0.012129 | 0.012129 | 0.0 | 1.16 -Output | 0.002498 | 0.002498 | 0.002498 | 0.0 | 0.24 -Modify | 0.017834 | 0.017834 | 0.017834 | 0.0 | 1.71 -Other | | 0.02303 | | | 2.20 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 97145 ave 97145 max 97145 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 97145 -Ave neighs/atom = 75.894531 -Neighbor list builds = 250 -Dangerous builds not checked -run ${sim_steps_temp} - -run 250 - -Per MPI rank memory allocation (min/avg/max) = 5.25 | 5.25 | 5.25 Mbytes - Step Temp c_Thot c_Tcold v_tdiff - 250 338.19372 389.72221 291.33414 133.6579 - 500 328.48461 461.79494 203.96775 188.05935 -Loop time of 0.990598 on 1 procs for 250 steps with 1280 atoms - -Performance: 218.050 ns/day, 0.110 hours/ns, 252.373 timesteps/s, 323.037 katom-step/s -18.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.42176 | 0.42176 | 0.42176 | 0.0 | 42.58 -Neigh | 0.51548 | 0.51548 | 0.51548 | 0.0 | 52.04 -Comm | 0.011245 | 0.011245 | 0.011245 | 0.0 | 1.14 -Output | 0.003774 | 0.003774 | 0.003774 | 0.0 | 0.38 -Modify | 0.016313 | 0.016313 | 0.016313 | 0.0 | 1.65 -Other | | 0.02202 | | | 2.22 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 98725 ave 98725 max 98725 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 98725 -Ave neighs/atom = 77.128906 -Neighbor list builds = 250 -Dangerous builds not checked -run ${sim_steps_temp} - -run 250 - -Per MPI rank memory allocation (min/avg/max) = 5.25 | 5.25 | 5.25 Mbytes - Step Temp c_Thot c_Tcold v_tdiff - 500 328.48461 461.79494 203.96775 188.05935 - 750 291.73384 316.62773 197.58769 148.03707 -Loop time of 0.980182 on 1 procs for 250 steps with 1280 atoms - -Performance: 220.367 ns/day, 0.109 hours/ns, 255.055 timesteps/s, 326.470 katom-step/s -23.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41969 | 0.41969 | 0.41969 | 0.0 | 42.82 -Neigh | 0.51207 | 0.51207 | 0.51207 | 0.0 | 52.24 -Comm | 0.01078 | 0.01078 | 0.01078 | 0.0 | 1.10 -Output | 0.002448 | 0.002448 | 0.002448 | 0.0 | 0.25 -Modify | 0.015707 | 0.015707 | 0.015707 | 0.0 | 1.60 -Other | | 0.01949 | | | 1.99 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 95017 ave 95017 max 95017 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 95017 -Ave neighs/atom = 74.232031 -Neighbor list builds = 250 -Dangerous builds not checked -run ${sim_steps_temp} - -run 250 - -Per MPI rank memory allocation (min/avg/max) = 5.25 | 5.25 | 5.25 Mbytes - Step Temp c_Thot c_Tcold v_tdiff - 750 291.73384 316.62773 197.58769 148.03707 - 1000 333.34674 430.17598 246.46113 189.33917 -Loop time of 0.987389 on 1 procs for 250 steps with 1280 atoms - -Performance: 218.759 ns/day, 0.110 hours/ns, 253.193 timesteps/s, 324.087 katom-step/s -33.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.4218 | 0.4218 | 0.4218 | 0.0 | 42.72 -Neigh | 0.51539 | 0.51539 | 0.51539 | 0.0 | 52.20 -Comm | 0.010584 | 0.010584 | 0.010584 | 0.0 | 1.07 -Output | 0.003734 | 0.003734 | 0.003734 | 0.0 | 0.38 -Modify | 0.015876 | 0.015876 | 0.015876 | 0.0 | 1.61 -Other | | 0.02 | | | 2.03 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 97039 ave 97039 max 97039 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 97039 -Ave neighs/atom = 75.811719 -Neighbor list builds = 250 -Dangerous builds not checked -run ${sim_steps_temp} - -run 250 - -Per MPI rank memory allocation (min/avg/max) = 5.25 | 5.25 | 5.25 Mbytes - Step Temp c_Thot c_Tcold v_tdiff - 1000 333.34674 430.17598 246.46113 189.33917 - 1250 333.67655 375.87534 177.46192 193.07071 -Loop time of 0.967399 on 1 procs for 250 steps with 1280 atoms - -Performance: 223.279 ns/day, 0.107 hours/ns, 258.425 timesteps/s, 330.784 katom-step/s -25.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41337 | 0.41337 | 0.41337 | 0.0 | 42.73 -Neigh | 0.50554 | 0.50554 | 0.50554 | 0.0 | 52.26 -Comm | 0.010588 | 0.010588 | 0.010588 | 0.0 | 1.09 -Output | 0.00254 | 0.00254 | 0.00254 | 0.0 | 0.26 -Modify | 0.015894 | 0.015894 | 0.015894 | 0.0 | 1.64 -Other | | 0.01946 | | | 2.01 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 98646 ave 98646 max 98646 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 98646 -Ave neighs/atom = 77.067188 -Neighbor list builds = 250 -Dangerous builds not checked -run ${sim_steps_temp} - -run 250 - -Per MPI rank memory allocation (min/avg/max) = 5.25 | 5.25 | 5.25 Mbytes - Step Temp c_Thot c_Tcold v_tdiff - 1250 333.67655 375.87534 177.46192 193.07071 - 1500 312.21341 355.80586 204.52648 183.80599 -Loop time of 0.99136 on 1 procs for 250 steps with 1280 atoms - -Performance: 217.883 ns/day, 0.110 hours/ns, 252.179 timesteps/s, 322.789 katom-step/s -20.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.42413 | 0.42413 | 0.42413 | 0.0 | 42.78 -Neigh | 0.51722 | 0.51722 | 0.51722 | 0.0 | 52.17 -Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 1.10 -Output | 0.00372 | 0.00372 | 0.00372 | 0.0 | 0.38 -Modify | 0.016036 | 0.016036 | 0.016036 | 0.0 | 1.62 -Other | | 0.01937 | | | 1.95 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 94894 ave 94894 max 94894 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 94894 -Ave neighs/atom = 74.135937 -Neighbor list builds = 250 -Dangerous builds not checked -run ${sim_steps_temp} - -run 250 - -Per MPI rank memory allocation (min/avg/max) = 5.25 | 5.25 | 5.25 Mbytes - Step Temp c_Thot c_Tcold v_tdiff - 1500 312.21341 355.80586 204.52648 183.80599 - 1750 333.36455 489.13557 273.45174 233.43839 -Loop time of 0.988696 on 1 procs for 250 steps with 1280 atoms - -Performance: 218.470 ns/day, 0.110 hours/ns, 252.858 timesteps/s, 323.659 katom-step/s -28.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.42162 | 0.42162 | 0.42162 | 0.0 | 42.64 -Neigh | 0.51817 | 0.51817 | 0.51817 | 0.0 | 52.41 -Comm | 0.01082 | 0.01082 | 0.01082 | 0.0 | 1.09 -Output | 0.002423 | 0.002423 | 0.002423 | 0.0 | 0.25 -Modify | 0.015815 | 0.015815 | 0.015815 | 0.0 | 1.60 -Other | | 0.01985 | | | 2.01 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 97097 ave 97097 max 97097 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 97097 -Ave neighs/atom = 75.857031 -Neighbor list builds = 250 -Dangerous builds not checked -run ${sim_steps_temp} - -run 250 - -Per MPI rank memory allocation (min/avg/max) = 5.25 | 5.25 | 5.25 Mbytes - Step Temp c_Thot c_Tcold v_tdiff - 1750 333.36455 489.13557 273.45174 233.43839 - 2000 332.98617 438.10129 209.47171 245.03576 -Loop time of 0.986515 on 1 procs for 250 steps with 1280 atoms - -Performance: 218.953 ns/day, 0.110 hours/ns, 253.417 timesteps/s, 324.374 katom-step/s -26.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41901 | 0.41901 | 0.41901 | 0.0 | 42.47 -Neigh | 0.51597 | 0.51597 | 0.51597 | 0.0 | 52.30 -Comm | 0.011163 | 0.011163 | 0.011163 | 0.0 | 1.13 -Output | 0.003637 | 0.003637 | 0.003637 | 0.0 | 0.37 -Modify | 0.01631 | 0.01631 | 0.01631 | 0.0 | 1.65 -Other | | 0.02043 | | | 2.07 - -Nlocal: 1280 ave 1280 max 1280 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 98245 ave 98245 max 98245 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 98245 -Ave neighs/atom = 76.753906 -Neighbor list builds = 250 -Dangerous builds not checked diff --git a/main.py b/main.py index 965f8f2..10e2566 100644 --- a/main.py +++ b/main.py @@ -14,4 +14,4 @@ render_3d.insert_widget(window.verticalLayout) render_3d.insert_time_slider(window.verticalLayout_5) -sys.exit(app.exec()) +sys.exit(app.exec()) \ No newline at end of file diff --git a/melolular_dynamics/in/in.lattice b/melolular_dynamics/in/in.lattice index e8e6b8a..ef2ce1e 100644 --- a/melolular_dynamics/in/in.lattice +++ b/melolular_dynamics/in/in.lattice @@ -118,6 +118,7 @@ thermo ${sim_steps_thermo} fix final all print ${sim_steps_thermo} '${tdiff}' file final_tdiff.txt screen no dump result_pdos all custom 100 result_pdos.txt id vx vy vz +dump 1 all atom 10 data/lattice.dump run ${sim_steps_temp} run ${sim_steps_temp} diff --git a/melolular_dynamics/in/in.lattice_2 b/melolular_dynamics/in/in.lattice_2 index 7b0f9d5..673f482 100644 --- a/melolular_dynamics/in/in.lattice_2 +++ b/melolular_dynamics/in/in.lattice_2 @@ -165,5 +165,6 @@ run ${sim_steps_thermo} run ${sim_steps_thermo} run ${final_steps} dump result_pdos all custom 10 result_pdos.txt id vx vy vz +dump 1 all atom 10 data/lattice.dump run 100 diff --git a/output/plot_2d.py b/output/plot_2d.py index 4e13e6a..4aa6620 100644 --- a/output/plot_2d.py +++ b/output/plot_2d.py @@ -2,7 +2,7 @@ def plot_2d(x, y, xlabel, ylabel, ymin=None, ymax=None, savename=None, save_path import numpy as np from matplotlib import pyplot as plt from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas - fig = plt.figure() + fig = plt.figure(figsize=(4.71, 2.71)) fig.patch.set_facecolor('w') cav = FigureCanvas(fig) ax = fig.subplots() @@ -50,7 +50,7 @@ def fit_plot(x, y, xlabel, ylabel, ymin=None, ymax=None, savename=None, save_pat import numpy as np import matplotlib.pyplot as plt from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas - fig = plt.figure() + fig = plt.figure(figsize=(4.71, 2.71)) fig.patch.set_facecolor('w') cav = FigureCanvas(fig) ax = fig.subplots() diff --git a/output/render_3d.py b/output/render_3d.py index 02c3e53..34eaac7 100644 --- a/output/render_3d.py +++ b/output/render_3d.py @@ -1,4 +1,5 @@ from PySide6.QtWidgets import QLayout +from PySide6.QtWidgets import QSlider # Usage: # `from output.render_3d import render_3d` @@ -7,8 +8,10 @@ class Render3D(): def __init__(self) -> None: from ovito.vis import Viewport - + from PySide6.QtWidgets import QSlider + from PySide6.QtCore import Qt self.vp = Viewport(type=Viewport.Type.Ortho, camera_dir=(2, 1, -1)) + self.time_slider = QSlider(Qt.Horizontal) @@ -118,12 +121,9 @@ def insert_time_slider(self, layout: QLayout): from PySide6.QtWidgets import QSlider from PySide6.QtCore import Qt - self.time_slider = QSlider(Qt.Horizontal) self.time_slider.setTickPosition(QSlider.TicksAbove) - self.time_slider.setTickInterval(int(self.__maxminum_frame()/20)) + self.time_slider.setTickInterval(int(self.__maxminum_frame()/50)) self.time_slider.setMaximum(self.__maxminum_frame()) - def on_time_slider(frame: int): - self.__set_frame = frame self.time_slider.valueChanged.connect(on_time_slider) layout.addWidget(self.time_slider) @@ -136,42 +136,15 @@ def __set_frame(self, frame: int): scene.anim.current_frame = self.__maxminum_frame() - def __maxminum_frame(self): - if self.__current_pipeline() != None: - return self.__current_pipeline().source.num_frames() - return 1 - - def __current_pipeline(self): from ovito import scene return scene.selected_pipeline - def insert_time_slider(self, layout: QLayout): - from PySide6.QtWidgets import QSlider - from PySide6.QtCore import Qt - - time_slider = QSlider(Qt.Horizontal) - time_slider.setTickPosition(QSlider.TicksAbove) - time_slider.setTickInterval(int(self.__maxminum_frame()/20)) - time_slider.setMaximum(self.__maxminum_frame()) - def on_time_slider(frame: int): - self.__set_frame = frame - time_slider.valueChanged.connect(on_time_slider) - layout.addWidget(time_slider) - - - def __set_frame(self, frame: int): - from ovito import scene - if frame <= self.__maxminum_frame(): - scene.anim.current_frame = frame - else : - scene.anim.current_frame = self.__maxminum_frame() - - - def __maxminum_frame(self) -> int: + def __maxminum_frame(self): if self.__current_pipeline() != None: - return self.__current_pipeline().source.num_frames() + if self.__current_pipeline().source != None: + return self.__current_pipeline().source.num_frames return 1 @@ -218,4 +191,7 @@ def __new_pipeline(self, file_path: str): global render_3d -render_3d = Render3D() \ No newline at end of file +render_3d = Render3D() +def on_time_slider(frame: int): + import ovito + ovito.scene.anim.current_frame = frame \ No newline at end of file diff --git a/result_heat_1.txt b/result_heat_1.txt deleted file mode 100644 index e865f05..0000000 --- a/result_heat_1.txt +++ /dev/null @@ -1,171 +0,0 @@ -# Chunk-averaged data for fix 2 and group all -# Timestep Number-of-chunks Total-count -# Chunk Coord1 Ncount v_temp -250 20 1280 - 1 0.025 64.12 414.873 - 2 0.075 63.88 411.69 - 3 0.125 64 424.751 - 4 0.175 64 370.081 - 5 0.225 64 365.921 - 6 0.275 64 312.393 - 7 0.325 64 325.691 - 8 0.375 64 328.224 - 9 0.425 64 303.465 - 10 0.475 64 291.95 - 11 0.525 64 302.458 - 12 0.575 64 314.674 - 13 0.625 64 331.236 - 14 0.675 64 336.531 - 15 0.725 64 326.953 - 16 0.775 64 326.194 - 17 0.825 64 297.224 - 18 0.875 64 279.125 - 19 0.925 63.94 278.032 - 20 0.975 64.06 310.306 -500 20 1280 - 1 0.025 64.08 417.27 - 2 0.075 63.92 435.696 - 3 0.125 64 432.459 - 4 0.175 64 404.153 - 5 0.225 64 376.472 - 6 0.275 64 352.587 - 7 0.325 64 305.595 - 8 0.375 64 316.964 - 9 0.425 64 335.086 - 10 0.475 64 342.269 - 11 0.525 64 317.416 - 12 0.575 64 294.577 - 13 0.625 64 295.597 - 14 0.675 64 282.84 - 15 0.725 64 290.512 - 16 0.775 64 289.327 - 17 0.825 64 301.247 - 18 0.875 64 281.799 - 19 0.925 64 247.636 - 20 0.975 64 281.848 -750 20 1280 - 1 0.025 64 381.918 - 2 0.075 64 378.24 - 3 0.125 64 396.057 - 4 0.175 64 367.991 - 5 0.225 64 340.649 - 6 0.275 64 322.834 - 7 0.325 64 309.865 - 8 0.375 64 305.574 - 9 0.425 64 291.276 - 10 0.475 64 289.062 - 11 0.525 64 270.833 - 12 0.575 64 294.857 - 13 0.625 64 266.178 - 14 0.675 64 274.336 - 15 0.725 63.88 263.885 - 16 0.775 63.62 269.466 - 17 0.825 63.8 254.291 - 18 0.875 63.96 253.758 - 19 0.925 64.52 230.203 - 20 0.975 64.22 270.622 -1000 20 1280 - 1 0.025 64.08 387.042 - 2 0.075 63.92 412.433 - 3 0.125 64 419.545 - 4 0.175 64 402.17 - 5 0.225 64 394.174 - 6 0.275 64 388.059 - 7 0.325 64 354.125 - 8 0.375 64 336.669 - 9 0.425 64 337.274 - 10 0.475 64 313.646 - 11 0.525 64 316.856 - 12 0.575 64 332.723 - 13 0.625 64 343.801 - 14 0.675 64 290.02 - 15 0.725 64 277.158 - 16 0.775 64 294.757 - 17 0.825 64 274.012 - 18 0.875 64 250.755 - 19 0.925 63.98 223.094 - 20 0.975 64.02 265.17 -1250 20 1280 - 1 0.025 64 418.715 - 2 0.075 64 428.46 - 3 0.125 64 413.126 - 4 0.175 64 416.799 - 5 0.225 64 358.887 - 6 0.275 64 347.014 - 7 0.325 64 413.211 - 8 0.375 64 344.74 - 9 0.425 64 355.871 - 10 0.475 64 340.942 - 11 0.525 64 328.46 - 12 0.575 64 284.381 - 13 0.625 64 294.469 - 14 0.675 64 297.232 - 15 0.725 64 280.527 - 16 0.775 64 283.151 - 17 0.825 64 256.911 - 18 0.875 64 252.912 - 19 0.925 63.86 235.389 - 20 0.975 64.14 251.743 -1500 20 1280 - 1 0.025 64.14 401.733 - 2 0.075 63.86 385.208 - 3 0.125 64 364.819 - 4 0.175 64 357.45 - 5 0.225 64 338.039 - 6 0.275 64 333.668 - 7 0.325 64 333.1 - 8 0.375 64 340.889 - 9 0.425 64 338.744 - 10 0.475 64 288.199 - 11 0.525 64 278.759 - 12 0.575 64 292.972 - 13 0.625 64 302.259 - 14 0.675 64 262.637 - 15 0.725 63.9 267.768 - 16 0.775 63.8 244.317 - 17 0.825 63.18 260.468 - 18 0.875 63.64 242.704 - 19 0.925 64.86 201.402 - 20 0.975 64.62 219.437 -1750 20 1280 - 1 0.025 64.1 431.563 - 2 0.075 63.9 479.179 - 3 0.125 64 416.874 - 4 0.175 64 402.909 - 5 0.225 64 369.976 - 6 0.275 64 370.122 - 7 0.325 64 367.98 - 8 0.375 64 336.256 - 9 0.425 64 337.537 - 10 0.475 64 320.254 - 11 0.525 64 321.971 - 12 0.575 64 283.679 - 13 0.625 64 286.695 - 14 0.675 64 285.86 - 15 0.725 64 267.959 - 16 0.775 64 291.993 - 17 0.825 64 277.45 - 18 0.875 64 258.112 - 19 0.925 64 245.741 - 20 0.975 64 249.065 -2000 20 1280 - 1 0.025 64 463.333 - 2 0.075 64 460.08 - 3 0.125 64 438.47 - 4 0.175 64 382.926 - 5 0.225 64 387.327 - 6 0.275 64 402.295 - 7 0.325 64 366.834 - 8 0.375 64 323.793 - 9 0.425 64 293.23 - 10 0.475 64 299.027 - 11 0.525 64 304.632 - 12 0.575 64 323.563 - 13 0.625 64 311.154 - 14 0.675 64 284.254 - 15 0.725 64 299.724 - 16 0.775 64 250.538 - 17 0.825 64 270.544 - 18 0.875 64 245.868 - 19 0.925 64 215.044 - 20 0.975 64 244.442 diff --git a/result_heat_2.txt b/result_heat_2.txt deleted file mode 100644 index e69de29..0000000 diff --git a/result_iterate.txt b/result_iterate.txt deleted file mode 100644 index 1f59d48..0000000 --- a/result_iterate.txt +++ /dev/null @@ -1,111 +0,0 @@ -# Fix print output for fix result_iterate -0 300 -10 141.284811748174 -20 195.00160452699 -30 212.849182059222 -40 221.714959335179 -50 278.247155149659 -60 297.299532885682 -70 311.808227380164 -80 312.408151909092 -90 299.986344408942 -100 285.281507886585 -100 285.281507886585 -110 286.277617881254 -120 299.152692626474 -130 296.093097133233 -140 315.158521397054 -150 312.181490621161 -160 296.02948306644 -170 297.953172683005 -180 303.230513595815 -190 296.816128065629 -200 313.7000773179 -200 313.7000773179 -210 306.135689611465 -220 300.92529105858 -230 295.260053185117 -240 296.660557869577 -250 302.576518323304 -260 309.868772938897 -270 302.811757901297 -280 296.240189208708 -290 299.087121860771 -300 290.069711186071 -300 290.069711186071 -310 300.289357230036 -320 289.258286768717 -330 312.495957284246 -340 306.669683975157 -350 292.734070733143 -360 300.904374140701 -370 299.404504796821 -380 291.197406315783 -390 300.081783532119 -400 303.789148554332 -400 303.789148554332 -410 302.843519170802 -420 291.774785408593 -430 296.170204254383 -440 296.418548660644 -450 301.092539135555 -460 310.701945461172 -470 302.593976943138 -480 302.151391102188 -490 292.713242404788 -500 297.172013841167 -500 297.172013841167 -510 297.486018257526 -520 296.191967653929 -530 303.192199670532 -540 290.99539485028 -550 297.816876291836 -560 299.001373480512 -570 303.485459100733 -580 302.657040736886 -590 315.263993914827 -600 317.911573936795 -600 317.911573936794 -610 308.645868669464 -620 312.334678878964 -630 301.332473433024 -640 306.741778989542 -650 301.259364387005 -660 298.716565041825 -670 302.645863622689 -680 295.789860851891 -690 306.404277612097 -700 305.919337717013 -700 305.919337717013 -710 304.519586875879 -720 294.018670267146 -730 293.241204920058 -740 289.71756307126 -750 290.112046243444 -760 296.773015771206 -770 301.536829599345 -780 314.369823254472 -790 303.920663103409 -800 294.24357537081 -800 294.24357537081 -810 285.568150699493 -820 290.460326460451 -830 296.171591581634 -840 302.054630849716 -850 299.643944792798 -860 297.160111750692 -870 294.184913713628 -880 299.446672795936 -890 299.400861894694 -900 296.929299033384 -900 296.929299033384 -910 294.26912274571 -920 295.584295255566 -930 304.696689480791 -940 291.541479082886 -950 296.796039374633 -960 294.18153119933 -970 294.664464352971 -980 301.544838714359 -990 300.313348059468 -1000 298.206344761103 diff --git a/result_pdos.txt b/result_pdos.txt deleted file mode 100644 index 2fd983a..0000000 --- a/result_pdos.txt +++ /dev/null @@ -1,28358 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -1280 -ITEM: BOX BOUNDS ss pp pp --1.7614888709184777e+00 7.2302270607573305e+01 -0.0000000000000000e+00 1.4440000000000000e+01 -0.0000000000000000e+00 1.4440000000000000e+01 -ITEM: ATOMS id vx vy vz -3 1.78305 1.36424 1.83917 -6 0.467434 0.250906 -1.51532 -20 -0.541003 -0.151947 0.880945 -21 3.29327 -1.29036 1.99719 -85 -1.13213 0.335346 3.65058 -67 4.6831 -0.937022 0.359237 -2 -1.58225 0.805775 2.0664 -70 2.00637 0.317578 -3.18051 -84 3.20329 0.215374 2.04443 -149 -1.06601 -2.4235 0.752037 -131 2.97703 -1.98865 2.2853 -68 -0.971271 2.56839 -2.50281 -133 1.79319 -4.12073 -0.619743 -134 -0.574149 -0.702024 -0.259265 -148 -3.49505 -0.258541 -0.204957 -195 -1.90615 -3.03102 -2.21635 -213 -1.6983 0.376944 -2.90285 -132 1.96731 -0.127706 1.15179 -197 0.0757649 1.71157 1.24858 -198 4.56128 -2.08816 1.90824 -212 -0.154175 2.5215 -2.93305 -259 -1.59844 0.504586 0.0217398 -277 -3.95223 2.93291 -0.917671 -273 -1.59611 -0.813046 2.42754 -194 2.38862 0.558006 -0.81478 -257 1.68242 2.73401 1.74473 -262 -0.0527078 -0.163475 2.91372 -276 -0.866861 2.60958 -3.55232 -323 1.8478 1.11449 2.33619 -341 -4.69458 0.402977 1.40252 -325 0.587919 2.53414 1.99409 -326 1.8653 -0.91178 4.79214 -340 2.50089 0.481349 0.0737754 -387 -0.274837 -0.508859 3.83263 -405 2.15878 3.15097 2.95703 -324 0.247859 -0.77025 -0.473738 -404 -0.837604 0.708904 1.51624 -390 2.75731 0.243802 -5.5028 -451 2.53458 -2.8005 -0.331105 -469 -0.233468 1.81145 0.473649 -386 1.72071 -0.0241256 1.59397 -465 1.62921 -1.99729 1.07405 -454 1.26894 -3.05829 -3.61282 -468 -1.08424 1.74501 -0.380184 -515 -1.2881 2.30724 1.07224 -533 0.730903 -2.40339 3.29161 -450 1.48369 0.415962 0.329232 -513 -0.774538 1.89568 -4.76983 -518 -0.94137 -1.20109 3.71284 -532 -0.772401 0.581823 -2.25556 -579 -2.23843 -0.443248 1.05198 -597 -0.137412 -1.96391 -3.52891 -581 1.29042 0.099103 -0.49129 -514 0.942192 -1.49852 -1.2767 -582 0.119881 2.03279 1.37661 -596 1.71564 -2.04309 0.731063 -643 -5.53704 -0.598273 2.86901 -661 -1.63508 -3.63411 -0.895187 -580 -0.552111 -1.05066 4.61531 -657 0.0360788 3.52405 -2.02821 -646 2.77418 0.562102 0.915544 -660 -0.602003 1.14725 -1.57818 -642 -0.399028 1.17086 -2.51977 -707 0.204855 1.97595 0.330733 -725 -0.384416 -0.901187 -1.19787 -721 -3.86678 -0.165553 1.40478 -710 -3.88531 2.08511 -0.191093 -724 -0.242484 2.62765 1.3875 -771 -0.493309 -2.13052 1.34629 -789 0.296239 -0.785392 -0.0840407 -773 -3.06911 0.34273 0.138032 -706 1.62803 1.19302 1.94933 -774 -2.36396 1.83196 -3.55083 -788 -0.62781 -0.0328134 2.46055 -835 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