[lammps-users] A question about successive jobs in a single run

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1

Hi, ALL

Suppose I want to run a NVE and NVT for pre-equilibrium, followed by a NPT for production. Then I write the MD parameter file like this:

2

Hi, ALL
Suppose I want to run a NVE and NVT for pre-equilibrium, followed by a
NPT for production. Then I write the MD parameter file like this:
--------------------------------------------------------------------------------------
I am wondering that if the initial configuration of NVT is the ending
configuration of NVE
and the initial configuration of NPT is the ending configuration of NVT ? If

is there any indication in the documentation that this is not the case?

this can be extremely easily validated, but testing this procedure
on a small test system.

not, need I store
the configuration for the following simulations in a restart file ? Thanks.

no. you don't.

axel.

3

Hi, Axel

Thanks for your comment. I just found there are some implicit description about successive runs
in a single job in the description of the “run” keyword.
I also checked an log file of one completed job and saw that the initial energy of the NVT is exactly the same as the final
energy of the NVE and the initial energy of the NPT is exactly the same as the final energy of the NVT.

Guozhen