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retrieve target temperature and pressure from fix npt. add sanity checks.

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This commit is contained in:
Axel Kohlmeyer
2016-11-13 23:18:59 -05:00
parent 26870f223d
commit 14c7cf4197
4 changed files with 66 additions and 13 deletions
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examples/USER/misc/grem/lj-single/in.gREM
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@ -14,7 +14,7 @@ thermo_style custom step temp pe etotal press vol
timestep 1.0
fix fxnvt all npt temp ${T0} ${T0} 1000.0 iso ${press} ${press} 10000.0
fix fxgREM all grem 400 -.01 -30000 ${T0} ${press}
fix fxgREM all grem 400 -.01 -30000 fxnvt
thermo_modify press fxgREM_press
fix_modify fxnvt press fxgREM_press
run 1000