Hi all,
I’m trying to simulate polyethylene using airebo potential. During first energy minimization the structure is stable. In the follwoing npt relaxation, the temperature can not be controlled, and the system bows out when temperature increases to a few thousands K, the detailed information is shown as follows. I have no idea about that, could you give me some advice? For your reference, the input and data are attached. Thanks in advance!
log file information:
…
minimize 1.0e-8 1.0e-8 10000 10000
Memory usage per processor = 26.8831 Mbytes
Step Temp PotEng Volume Press
0 0 -91.459918 23452.106 -5222.1866
1 0 -92.931762 23452.106 -5662.0858
2 0 -94.295815 23452.106 -6083.9919
…
fix 1 all npt 293.0 293.0 0.1 aniso 0.0 0.0 0.0 0.0 0.0 0.0 1.0 drag 1.0
thermo 1
dump_modify 1 every 10
run 10000
Memory usage per processor = 25.2969 Mbytes
Step Temp PotEng Volume Press
58 0 -107.44201 23452.106 -8029.9005
59 0.013782401 -107.44964 23452.105 -8281.5035
60 0.022282842 -107.45113 23452.104 -8530.2052
61 0.023447698 -107.45161 23452.101 -8530.0271
…
2152 2121.1986 -1176.3562 22293.588 56558.382
2153 2114.5363 -1177.0322 22294.883 54626.462
2154 2106.8008 -1176.9422 22296.185 54657.754
2155 nan -1178.7197 22297.494 nan
2156 nan nan nan nan
2157 nan nan nan nan
Best,
Yusong
---------- 已转发邮件 ----------
发件人： 何玉松 <hitheys@…24…>
日期： 2010年11月27日 下午3:28
主题： Re: [lammps-users] Error of lost atoms in simulation of polyethylene
收件人： Axel Kohlmeyer <[email protected]>
Hi Axel,
Thanks for quick response! The npt simulation run longer using a timestep of 0.25, but this time the “nan” information is shown after temperature increases to a few thousands K. Then I also try the timestep of 0.1, the same problem remians, as shown in attached log-0.1.lammps file. What’s the problem? I also attached the input file and full data.pe file for your reference! Thank you very much!
Yusong
2010/11/27 Axel Kohlmeyer <[email protected]>
in.pe (452 Bytes)
data.zip (182 KB)