Dear LAMMPS users
first of all, It should be usefull to say that I use lammps-daily to run my simulations because of my previous shake error "https://sourceforge.net/p/lammps/mailman/message/35074761/ ".
Additionlly,When I run “lammps-daily” the following warning appears at the first line.
{
WARNING: OMP_NUM_THREADS environment is not set. (…/comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
}
Anyway, when I run my simulation with these conditions, I face the following error and my simulation interrupts. I don’t know exactly what is the problem. recently,I have run simulation with a same data file with no errors. I completely confused. I hope someone could give me advice.
{
ERROR on proc 1: Shake atoms 17521 17522 17523 missing on proc 1 at step 66079 (…/fix_shake.cpp:521)
Dear LAMMPS users
first of all, It should be usefull to say that I use lammps-daily to run my
simulations because of my previous shake error
"https://sourceforge.net/p/lammps/mailman/message/35074761/ ".
Additionlly,When I run "lammps-daily" the following warning appears at the
first line.
{
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
}
this is harmless.
Anyway, when I run my simulation with these conditions, I face the following
error and my simulation interrupts. I don't know exactly what is the
problem. recently,I have run simulation with a same data file with no
errors. I completely confused. I hope someone could give me advice.
errors like the one below happen, when atoms move too fast and LAMMPS
cannot follow them well enough.
there are several possible reasons for that. the most common ones are:
- too large a time step
- bad force field parameters
- too short (communication) cutoff
- too infrequent neighbor list updates
none of those are caused by contents of the data file, but by your
commands in the input file.
axel.
Dear lammps users
Previously, I used PPPM method to solve my simulation, but now, I decided to charge the surface atoms. So I should change the Boundaries to “p p f” and use “kspace_modify slab 3.0” to eliminate other surface’s coulomb interaction.
Unfortunately, I face the previous error of shake atoms and I can’t solve it by changing cut off radius and neighbor. (10 to 18 cut off radius assigned, neighbor= 2.0 to 4.0)