我lammps安装好了,有什么办法可以检测一下安装的是否有效?
时间: 2024-02-18 18:03:53 浏览: 169
可以通过运行一个简单的LAMMPS输入文件来测试LAMMPS的安装是否有效。你可以创建一个名为`test.in`的输入文件,并将以下内容复制到该文件中:
```
# 测试 LAMMPS 安装
clear
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
timestep 0.005
thermo 50
run 100
```
然后打开终端,进入包含`test.in`文件的目录,并运行以下命令:
```
lammps < test.in
```
如果你看到这样的输出,那么LAMMPS安装成功:
```
LAMMPS (10 Feb 2015)
Reading data file ...
orthogonal box = (0 0 0) to (8.442 8.442 8.442)
1 by 1 by 1 MPI processor grid
Created 1 atoms
Time spent = 0.000192165 secs
Memory usage per processor = 1.24473 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 0 0 -10.5 -6.197
50 0.808492 -4.47824 0 -10.1913 -4.88319
100 1.401002 -2.725261 0 -10.5108 -4.31156
Loop time of 0.0153489 on 1 procs for 100 steps with 1 atoms
94.1% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0101998 | 0.0101998 | 0.0101998 | 0.0 | 66.49
Neigh | 0.0020771 | 0.0020771 | 0.0020771 | 0.0 | 13.53
Comm | 0.0017940 | 0.0017940 | 0.0017940 | 0.0 | 11.68
Output | 0.0010450 | 0.0010450 | 0.0010450 | 0.0 | 6.80
Modify | 2.501e-05 | 2.501e-05 | 2.501e-05 | 0.0 | 0.16
Other | | 3.001e-05 | | | 0.19
Nlocal: 1 ave 1 max 1 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2.500000e+01 ave 2.500000e+01 max 2.500000e+01 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 72 ave 72 max 72 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 72
Ave neighs/atom = 72
Neighbor list builds = 2
Dangerous builds = 0
```
如果你看到错误消息,那么LAMMPS安装可能存在问题,你需要检查安装过程中是否有任何错误。
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