Lost atoms error after step decrease in box length

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1

Respected Developer,

Output file shows 'lost atoms error ’ , on decreasing box length in x-direction by 6 units from both sides. Although the positions of the particle is still within the new dimensions.

​Initial configuration (dump_Pxx_d60_300K.dat)
px_min px_max 0.5634 120.363 ​ (px : particle position in x-direction)

Initial xlo xhi -5.535 126.5
after step decrease by 6 units from both sides
Final xlo xhi 0.465 120.5

Since, particle px_min & px_max is within xlo xhi (final) respectively, then why ‘LOST atom error’ is there??

input2 (1.39 KB)

output.dat (2.43 KB)

dump_Pxx_d60_300K.dat (729 KB)

2

Respected Developer,

Output file shows 'lost atoms error ' , on decreasing box length in
x-direction by 6 units from both sides. Although the positions of the
particle is still within the new dimensions.

Initial configuration (dump_Pxx_d60_300K.dat)
px_min px_max 0.5634 120.363 (px : particle position in
x-direction)

Initial xlo xhi -5.535 126.5
after step decrease by 6 units from both sides
Final xlo xhi 0.465 120.5

Since, particle px_min & px_max is within xlo xhi (final) respectively,
then why 'LOST atom error' is there??

changing box dimensions may require to move atoms between subdomains.
if atoms have to be moved by a larger distance than the communication
cutoff, they will be lost.

axel.

3

This question is in common for may ones.
I do appreciate Axel’s response, could you please elucidate your purpose?