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虫号: 2698963
注册: 2013-10-04
专业: 通信理论与系统

[求助] NPT下的压力已有4人参与

大家好！最近碰到个问题想请教一下!打扰了！

我想在NPT系综下对水弛豫一段时间，压力给定1个大气压。但是不知道为什么压力跳跃很厉害，体系远远偏离给定的P。并且还出现负值。大家能不能帮我看看到底哪里出错了？

另外怎么会出现负的压力呢？真的想不明白。。。

#in文件
units             metal
atom_style    full
bond_style    harmonic
angle_style    harmonic
processors    3 2 2

read_data    MSD_293.lammps_data

group          Water type 1 2
group          Oxygen  type  1
group          hydrogen  type 2

pair_style       lj/cut/coul/long 15.0
kspace_style pppm  10e-4

pair_coeff    1 1  0.006738853 3.166
pair_coeff    1 2  0.0  0.0
pair_coeff    2 2  0.0  0.0

velocity all create 293.0 87287 dist gaussian rot yes units box

neigh_modify every 5 delay 10 check yes page 1000000 one 10000

fix    1 all shake 0.0001 10 0 b 1 a 1
fix    2 all npt temp 293. 293. 0.1 iso 1.01325 1.01325 1.0
fix    3 all efield 0.0 0.0 0.0

thermo_style custom step pe ke etotal pxx pyy pzz lx ly lz temp press vol
thermo 1000

timestep       0.001
run          250000

#log文件
Step       Pxx       Pyy       Pzz       Press
0       181188.5       183019.4       203592.6       189266.8
1000       -1751.91       -1655.94       -1439.9       -1615.92
2000       -595.486       -744.252       -360.922       -566.887
3000       -484.424       -187.144       -554.685       -408.751
4000       -78.0598       -66.1142       87.11058       -19.0211
5000       121.5207       -145.694       -50.427       -24.8668
6000       217.5663       47.1163       161.9961       142.2262
7000       -214.931       -35.5806       -99.7462       -116.753
8000       -14.925       -95.959       -314.102       -141.662
9000       146.2439       -91.2819       151.249       68.73699
10000       -163.258       -484.921       -472.64       -373.606
11000       71.24688       -233.925       27.50841       -45.0566
12000       270.4836       211.9671       81.42193       187.9576
13000       -54.2666       -10.4728       18.88591       -15.2845
14000       -162.172       -69.7858       -71.7508       -101.236
15000       210.7572       34.77109       202.5613       149.3632
16000       -15.7762       -42.257       -190.674       -82.9024
17000       -78.0043       423.1222       -111.782       77.77874
18000       -4.91048       -282.987       -139.973       -142.624
19000       -176.231       206.6059       9.343061       13.23946
20000       -76.6895       272.7583       252.8252       149.6313
21000       76.41657       166.0637       -156.414       28.68863
22000       -567.576       -99.6713       45.87968       -207.123
23000       -82.8798       152.1289       -195.899       -42.2166
24000       -491.898       180.091       -365.879       -225.895
25000       183.6895       128.4664       261.8275       191.3278
26000       362.8234       262.1277       81.00841       235.3199
27000       -97.8331       -222.905       -14.8982       -111.879
28000       14.95781       -8.2984       2.938879       3.199427
29000       102.8558       120.8838       285.0376       169.5924
30000       103.8935       -96.6333       94.75559       34.00526
31000       10.09829       -305.575       -158.684       -151.387
32000       0.789599       -113.531       -23.0684       -45.2698
33000       107.5283       49.42627       286.5654       147.84
34000       296.2923       282.9671       200.8988       260.0527

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