I modified the temper command to perform both temperature and density replica exchange. No further work needs to be done in the T temper part, but the V temper requires some deliberation.
Namely, both kspace and neighbor are meant to be re-built after exchanging the volumes between replica pairs. However, since this command is not a fix, but something like a “run”, I can not set next_reneighbor = 1 so as to initialize a re-neighbor in the next step.
Currently I just add a line, “if(i % 1000 ==1) nflag=1;”, prior to the neighbor list rebuild part in verlet.cpp, but this is not a proper way since I modified something outside my code. So, is there a better way to accomplish this, besides porting the re-neighbor part into my code? I tried porting the re-neighbor part before, but something must be mistaken since LAMMPS then run very slowly…
I modified the temper command to perform both temperature and density
replica exchange. No further work needs to be done in the T temper part, but
the V temper requires some deliberation.
Namely, both kspace and neighbor are meant to be re-built after exchanging
the volumes between replica pairs. However, since this command is not a fix,
but something like a "run", I can not set next_reneighbor = 1 so as to
initialize a re-neighbor in the next step.
Currently I just add a line, "if(i % 1000 ==1) nflag=1;", prior to the
neighbor list rebuild part in verlet.cpp, but this is not a proper way since
I modified something outside my code. So, is there a better way to
accomplish this, besides porting the re-neighbor part into my code? I tried
porting the re-neighbor part before, but something must be mistaken since
LAMMPS then run very slowly....
you could have your new command generate a custom fix that does
trigger the neighborlist rebuild for you. for example the package gpu
and package omp commands add a fix, similarly the respa run_style and
several others.