Dear Dr Axel,
Sorry for that, I am not using the mailing list very well.
I have tried your as your suggestion and get some results like you provided.
Time-averaged data for fix 2
TimeStep Number-of-rows
Row c_Stemp
0 6
1 400.35
2 393.64
3 400.894
4 -2.9475
5 0.63814
6 5.83513
100 6
1 455.786
2 448.843
3 562.389
4 -2.61164
5 -3.40383
6 -1.25168
I found that there are only 6 rows in each step, and I have more than 6 chunks in the system. My test system is about 150A at z direction and divided in chunks every 5A. There should be 30 chunks at least. Is there anyway to output all the chunks in the system? Or I have used a wrong command to calculate chunks?
I hope to output every chunk temp like this format, I dont’t know if it is possible.
timestep0
chunk1 300
chunk2 300
…
chunkN 300
timestep1
chunk1 300
chunk2 300
…
chunkN 300
Here is the input command
lattice fcc 3.3 origin 0.0 0.0 0.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region sim_box block 0 10 0 10 0 50 units lattice
compute c0 sample chunk/atom bin/1d z lower 6.6 units box
compute Stemp sample temp/chunk c0 temp com yes
fix 2 all ave/time 100 1 100 c_Stemp file tmp.out mode vector
Thank you.
Regards
Yuntian Wang
On 2/22/2021 18:58，Axel Kohlmeyer[email protected] wrote：