Commit 0a6b3f87 authored by sjplimp's avatar sjplimp Committed by GitHub
Browse files

Merge pull request #527 from dstelter92/master 

Added compute_scalar to fix_grem
parents 7227bc41 e7634a44

examples/USER/misc/grem/lj-temper/0/log.lammps.0

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examples/USER/misc/grem/lj-temper/1/log.lammps.1

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examples/USER/misc/grem/lj-temper/2/log.lammps.2

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examples/USER/misc/grem/lj-temper/3/log.lammps.3

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examples/USER/misc/grem/lj-temper/in.gREM-temper

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Original line number Diff line number Diff line
@@ -18,13 +18,13 @@ read_data ${rep}/lj.data 


#dump            dump all xyz 1000 ${rep}/dump.xyz



thermo          10

thermo_style    custom step temp pe etotal press vol

timestep        1.0



fix             fxnpt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0 

fix             fxgREM all grem ${lambda} -.03 -30000 fxnpt



thermo          10

thermo_style    custom step temp f_fxgREM pe etotal press vol

thermo_modify   press fxgREM_press

timestep        1.0



temper/grem     10000 100 ${lambda} fxgREM fxnpt 10294 98392 #${walker}

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