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[lammps-users] fix_modify for fix indent
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[lammps-users] fix_modify for fix indent


From: JWG <w.g.jiang@...127...>
Date: Thu, 29 Jun 2017 21:34:02 +0800 (CST)

Dear all,
      In our simulations, a sphere indenter is pushed into a block and then removed. In the manual, we found that  "The fix_modify energy option is supported by this fix to add the energy of interaction between atoms and the indenter to the system’s potential energy as part of thermodynamic output." So I think we shall add fix_modify energy yes during the indentation process, but cannot  add it in the unloading process (the indenter is removed).
#INDENT DISTANCE,units nm: 0.00 nm
fix     2 all indent 10.0 sphere 101.15 101.15 121.35 20.00 units box
fix_modify    2 energy yes    #### if remove the indenter, this code shall be deleted
variable depth equal 0.00
minimize    2.3e-16 1.0e-3 200000 200000
variable fload equal f_2[3]*1.6
fix load all print 1 '${depth} ${fload} '  file load.txt screen no
run 1
----
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Is this correct?  Or " fix_modify 2 energy yes" shall be added during both loading and unloading processes?  We find these simulated results differ greatly if this codes is added or not.

Thanks in advance.
Mike