转载自:http://blog.sina.com.cn/s/blog_64813e370100ngsz.html
注明:黄色部分基本上为不懂的部分,红色字体为所做注释
一、各种文件的介绍:
1 in file:建立该文件以便程序的写入
2 log file:写入状态信息(if the switch is used?)
3 screen file 决定结果的是否进行屏幕输出
4 var name file 定义一个变量,name指变量名,可为字母也可为字符串,形式$x / $ {abc}
二、屏幕输出:
结果显示在屏幕上,同时在log file 中。开始前LAMMPS计算出所需的存储空间,运行中每隔几个时步显示一次热力学状态,直至输出最终状态。
Loop time of 49.002 on 2 procs for 2004 atoms 该部分显示了几个大类的计算时间
Pair time (%) = 35.0495 (71.5267)
Bond time (%) = 0.092046 (0.187841)
Kspce time (%) = 6.42073 (13.103)
Neigh time (%) = 2.73485 (5.5811)
Comm time (%) = 1.50291 (3.06703)
Outpt time (%) = 0.013799 (0.0281601)
Other time (%) = 2.13669 (4.36041)
Nlocal: 1002 ave, 1015 max, 989 min 每个处理器中特定原子的数目
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 8720 ave, 8724 max, 8716 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 354141 ave, 361422 max, 346860 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Total # of neighbors = 708282
Ave neighs/atom = 353.434
Ave special neighs/atom = 2.34032
Number of reneighborings = 42
Dangerous reneighborings = 2
当运用了能量最小化命令进行能量最小化时,还将出现如下所示语句:
Minimization stats:
E initial, next−to−last, final = −0.895962 −2.94193 −2.94342 (显示初终能量以及next-to-last 循环的能量)
Gradient 2−norm init/final= 1920.78 20.9992 (给出能量梯度,即所有原子的受力)
Gradient inf−norm init/final= 304.283 9.61216 2-form是力向量的长度,inf-for