Dear Dr. Axel, Syed Shuja, Shafat,
I have changed the script from
“fix rex all box/relax iso ${tempP} nreset 100
minimize 1.0e-4 1.0e-6 1000000 1000000
minimize 1.0e-4 1.0e-6 1000000 1000000
minimize 1.0e-4 1.0e-6 1000000 1000000
minimize 1.0e-4 1.0e-6 1000000 1000000
minimize 1.0e-4 1.0e-6 1000000 1000000
minimize 1.0e-4 1.0e-6 1000000 1000000
minimize 1.0e-4 1.0e-6 1000000 1000000”
to
“fix rex all box/relax iso ${tempP} nreset 100
minimize 1.0e-4 1.0e-6 1000000 1000000
run 0
minimize 1.0e-4 1.0e-6 1000000 1000000
run 0
minimize 1.0e-4 1.0e-6 1000000 1000000
run 0
minimize 1.0e-4 1.0e-6 1000000 1000000
run 0
minimize 1.0e-4 1.0e-6 1000000 1000000
run 0
minimize 1.0e-4 1.0e-6 1000000 1000000
run 0
minimize 1.0e-4 1.0e-6 1000000 1000000
run 0”
But this does not help. I still dump 8 frames.
When I write_dump after the last minimize, LAMMPS reports ERROR: Compute used in dump between runs is not current. Then how to let the per-atom compute be invoked on the current timestep?
Thank you for your sincere help.
Best wishes,
Ann