[lammps-users] compute in loops

Hi, Vikas,

Yeah, you are right. After I commented the minimization outside the loop, the simulation worked fine. and the minimization inside the loop is ok
So now how I resolve this if I do need minimization to obtain a initial equilibrium configuration before load my system ?

Thanks a lot

Best
yi

Vikas Varshney wrote:

Hi, Vikas,

Yeah, you are right. After I commented the minimization outside the
loop, the simulation worked fine. and the minimization inside the loop
is ok
So now how I resolve this if I do need minimization to obtain a initial
equilibrium configuration before load my system ?

try using: reset_timestep 0
after the initial minimization.

cheers,
   axel.

'reset_timestep' works.
Thanks for all quite useful help

best
yi

Axel Kohlmeyer wrote: