Merge branch 'master' of https://github.com/cosmo-epfl/i-pi-dev

i-pi · Nov 1, 2018 · ba7e6ff · ba7e6ff
2 parents a35084c + 7bf94d3
commit ba7e6ff
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diff --git a/...mps/graphene/data.960.c12graphene.relaxed → examples/lammps/graphene/data.lmp b/...mps/graphene/data.960.c12graphene.relaxed → examples/lammps/graphene/data.lmp
diff --git a/examples/lammps/graphene/in.kappa.Graphene → examples/lammps/graphene/in.lmp b/examples/lammps/graphene/in.kappa.Graphene → examples/lammps/graphene/in.lmp
@@ -4,7 +4,7 @@ dimension	3
 boundary 	p p p
 processors      * * 1
 
-read_data       ./data.960.c12graphene.relaxed
+read_data       ./data.lmp
 mass		1 12.01  ##Carbon
 
 ### Optimized Tersoff for Carbon: Lindsay and Broido PRB 81, 205441 (2010) 
@@ -28,11 +28,6 @@ timestep  	0.001  # 0.001 picosecond = 1 femtosecond
 thermo          1000
 thermo_style    custom step temp pe etotal press pxx pyy pzz
 
-# ------------ Print structure -----------------------
-dump            snapxyz all atom 100000 graphene.lammpstraj
-
-# --------------- Equilibration in NVE -----------------
 fix		1  all ipi graphene 31415 unix
 run		5000000
-write_restart   restart.*