后一修订版 | 前一修订版 |
adf:restartofdftbmd [2016/10/14 12:01] – 创建 liu.jun | adf:restartofdftbmd [2020/11/24 19:54] (当前版本) – liu.jun |
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====== DFTB-MD的restart====== | ====== DFTB-MD的restart====== |
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在完成一次DFTB模拟之后,会生成*.rkf文件。如果要基于前面的结果(继承原子坐标、速度)继续模拟,那么可以: | 在完成一次DFTB模拟之后,会生成*.rkf文件。如果要基于前面的结果(继承原子坐标、速度)继续模拟,那么可以: |
使用ADFinput打开前面模拟的*.adf文件; | 使用AMSinput打开前面模拟的*.ams文件; |
点击Main > Task > MolecularDynamics方框右边的省略号; | 点击Model > restart > 选择前次计算的*.results/dftb.rkf |
在新窗口的restart file中选取上一次计算生成的*.rkf文件; | 在新窗口的restart file中选取上一次计算生成的*.rkf文件; |
File > Save as另存一个文件; | File > Save as另存一个文件 |
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例如下面所示的例子,使用DFTB3模拟100个水分子的运动: | |
前一轮MD计算最后一次能量信息如下: | |
<code bash> | |
<Oct14-2016> <11:40:58> SCC cycle: | |
<Oct14-2016> <11:40:58> Cycle: 1, MaxQDiff: 0.001825214454, Energy: -412.5042616492 | |
<Oct14-2016> <11:40:58> Cycle: 2, MaxQDiff: 0.000202294917, Energy: -412.5042618518 | |
<Oct14-2016> <11:40:58> Cycle: 3, MaxQDiff: 0.000142151319, Energy: -412.5042618647 | |
<Oct14-2016> <11:40:59> Cycle: 4, MaxQDiff: 0.000015269164, Energy: -412.5042618724 | |
<Oct14-2016> <11:40:59> Cycle: 5, MaxQDiff: 0.000012631421, Energy: -412.5042618724 | |
<Oct14-2016> <11:40:59> Cycle: 6, MaxQDiff: 0.000001303226, Energy: -412.5042618724 | |
<Oct14-2016> <11:40:59> Cycle: 7, MaxQDiff: 0.000000897958, Energy: -412.5042618724 | |
<Oct14-2016> <11:40:59> Cycle: 8, MaxQDiff: 0.000000554725, Energy: -412.5042618724 | |
<Oct14-2016> <11:40:59> Cycle: 9, MaxQDiff: 0.000000055542, Energy: -412.5042618724 | |
<Oct14-2016> <11:41:00> Cycle: 10, MaxQDiff: 0.000000046014, Energy: -412.5042618724 | |
<Oct14-2016> <11:41:00> Cycle: 11, MaxQDiff: 0.000000005431, Energy: -412.5042618724 | |
<Oct14-2016> <11:41:00> SCC Converged. | |
<Oct14-2016> <11:41:00> NORMAL TERMINATION | |
Job 1 has finished | |
</code> | |
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restart新任务的初步能量: | |
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<code bash> | |
<Oct14-2016> <11:51:13> DFTB 2016 RunTime: Oct14-2016 11:51:13 Nodes: 1 Procs: 2 | |
<Oct14-2016> <11:51:13> SCC cycle: | |
<Oct14-2016> <11:51:13> Cycle: 1, MaxQDiff: 0.851756998808, Energy: -412.4557605500 | |
<Oct14-2016> <11:51:14> Cycle: 2, MaxQDiff: 0.087306456492, Energy: -412.5018966384 | |
<Oct14-2016> <11:51:14> Cycle: 3, MaxQDiff: 0.050145784422, Energy: -412.5030886694 | |
<Oct14-2016> <11:51:14> Cycle: 4, MaxQDiff: 0.017350854702, Energy: -412.5042184697 | |
<Oct14-2016> <11:51:14> Cycle: 5, MaxQDiff: 0.010109509832, Energy: -412.5042538306 | |
<Oct14-2016> <11:51:14> Cycle: 6, MaxQDiff: 0.001288637794, Energy: -412.5042615505 | |
<Oct14-2016> <11:51:14> Cycle: 7, MaxQDiff: 0.001018534520, Energy: -412.5042618391 | |
<Oct14-2016> <11:51:15> Cycle: 8, MaxQDiff: 0.000073472968, Energy: -412.5042618710 | |
<Oct14-2016> <11:51:15> Cycle: 9, MaxQDiff: 0.000045460850, Energy: -412.5042618715 | |
<Oct14-2016> <11:51:15> Cycle: 10, MaxQDiff: 0.000006166243, Energy: -412.5042618724 | |
<Oct14-2016> <11:51:15> Cycle: 11, MaxQDiff: 0.000004769529, Energy: -412.5042618724 | |
<Oct14-2016> <11:51:15> Cycle: 12, MaxQDiff: 0.000000458267, Energy: -412.5042618724 | |
<Oct14-2016> <11:51:15> Cycle: 13, MaxQDiff: 0.000000383428, Energy: -412.5042618724 | |
<Oct14-2016> <11:51:16> Cycle: 14, MaxQDiff: 0.000000041191, Energy: -412.5042618724 | |
<Oct14-2016> <11:51:16> Cycle: 15, MaxQDiff: 0.000000033402, Energy: -412.5042618724 | |
<Oct14-2016> <11:51:16> Cycle: 16, MaxQDiff: 0.000000003470, Energy: -412.5042618724 | |
<Oct14-2016> <11:51:16> SCC Converged. | |
</code> | |
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可以看到第一个MD模拟最后一轮SCC收敛后,和第二个模拟第一轮SCC收敛后,能量都是-412.5042618724。确实继承了前一次模拟的原子坐标和速度信息。 | |