[lammps-users] low temperature in NPT ensemble

Hello All:
When the desired temperature is low in NPT ensemble, for example:
fix 1 npt 5 5 ……
the job will terminate, and the massage in log is:
terminate called after throwing an instance of ‘std::bad_alloc’
rank 0 in job 1 compute-1-3.local_58301 caused collective abort of all ranks
exit status of rank 0: killed by signal 6
But if the temperature is higher, f.e. 20 or 30. the job will run correctly. What’s wrong with the model when T is low in the simulation?

2010/3/22 yunjunchen1986 <[email protected]...>:

Hello All:
When the desired temperature is low in NPT ensemble, for example:
fix 1 npt 5 5 ……

here we go again...

please note that you are only providing a *minimal* amount of information
and *no* context. how can you expect somebody to help you without
telling people what you are doing or giving them a chance to reproduce
your problems on their machines. you are forcing people to guess and
thus you limit your own chances to get good help, since "guessing" is
not "knowing"

 the job will terminate, and the massage in log is:
        terminate called after throwing an instance of &#39;std::bad\_alloc&#39;
        rank 0 in job 1  compute\-1\-3\.local\_58301   caused collective

abort of all ranks

this looks like an error that the c++ runtime generates when you
are running out of allocatable memory (or address space).

        exit status of rank 0: killed by signal 6
 But if the  temperature is higher, f\.e\. 20 or 30\. the job will run

correctly. What's wrong with the model when T is low in the simulation?

the lower the temperature, the closer the atoms get and thus the more
neighbors your atoms have and the more memory you need to store them.

cheers,
   axel.