remove files left behind by accident
This commit is contained in:
Axel Kohlmeyer
@ -1,892 +0,0 @@
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Makeup graphene nanoribbon on hBN
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880 atoms
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2 atom types
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0.000000000000000 46.152979739999999 xlo xhi
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0.000000000000000 48.443364211584992 ylo yhi
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0.000000000000000 100.000000000000000 zlo zhi
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Atoms
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|
||||
744 2 -0.420 40.536200000000001 38.736969205856319 0.000000000000000
|
||||
745 1 0.420 41.933999999999997 38.736969205856319 0.000000000000000
|
||||
746 2 -0.420 42.632899999999999 39.947499493539325 0.000000000000000
|
||||
747 1 0.420 44.030699999999996 39.947499493539325 0.000000000000000
|
||||
748 2 -0.420 44.729599999999998 38.736969205856319 0.000000000000000
|
||||
749 1 0.420 0.000000000000000 41.158029781222339 0.000000000000000
|
||||
750 2 -0.420 0.698900000000000 42.368560068905346 0.000000000000000
|
||||
751 1 0.420 2.096700000000000 42.368560068905346 0.000000000000000
|
||||
752 2 -0.420 2.795600000000000 41.158029781222339 0.000000000000000
|
||||
753 1 0.420 4.193400000000000 41.158029781222339 0.000000000000000
|
||||
754 2 -0.420 4.892300000000000 42.368560068905346 0.000000000000000
|
||||
755 1 0.420 6.290100000000000 42.368560068905346 0.000000000000000
|
||||
756 2 -0.420 6.989000000000000 41.158029781222339 0.000000000000000
|
||||
757 1 0.420 8.386799999999999 41.158029781222339 0.000000000000000
|
||||
758 2 -0.420 9.085699999999999 42.368560068905346 0.000000000000000
|
||||
759 1 0.420 10.483499999999999 42.368560068905346 0.000000000000000
|
||||
760 2 -0.420 11.182399999999999 41.158029781222339 0.000000000000000
|
||||
761 1 0.420 12.580200000000000 41.158029781222339 0.000000000000000
|
||||
762 2 -0.420 13.279100000000000 42.368560068905346 0.000000000000000
|
||||
763 1 0.420 14.676900000000000 42.368560068905346 0.000000000000000
|
||||
764 2 -0.420 15.375800000000000 41.158029781222339 0.000000000000000
|
||||
765 1 0.420 16.773599999999998 41.158029781222339 0.000000000000000
|
||||
766 2 -0.420 17.472500000000000 42.368560068905346 0.000000000000000
|
||||
767 1 0.420 18.870300000000000 42.368560068905346 0.000000000000000
|
||||
768 2 -0.420 19.569199999999999 41.158029781222339 0.000000000000000
|
||||
769 1 0.420 20.966999999999999 41.158029781222339 0.000000000000000
|
||||
770 2 -0.420 21.665900000000001 42.368560068905346 0.000000000000000
|
||||
771 1 0.420 23.063699999999997 42.368560068905346 0.000000000000000
|
||||
772 2 -0.420 23.762599999999999 41.158029781222339 0.000000000000000
|
||||
773 1 0.420 25.160399999999999 41.158029781222339 0.000000000000000
|
||||
774 2 -0.420 25.859299999999998 42.368560068905346 0.000000000000000
|
||||
775 1 0.420 27.257099999999998 42.368560068905346 0.000000000000000
|
||||
776 2 -0.420 27.956000000000000 41.158029781222339 0.000000000000000
|
||||
777 1 0.420 29.353800000000000 41.158029781222339 0.000000000000000
|
||||
778 2 -0.420 30.052699999999998 42.368560068905346 0.000000000000000
|
||||
779 1 0.420 31.450499999999998 42.368560068905346 0.000000000000000
|
||||
780 2 -0.420 32.149400000000000 41.158029781222339 0.000000000000000
|
||||
781 1 0.420 33.547199999999997 41.158029781222339 0.000000000000000
|
||||
782 2 -0.420 34.246099999999998 42.368560068905346 0.000000000000000
|
||||
783 1 0.420 35.643899999999995 42.368560068905346 0.000000000000000
|
||||
784 2 -0.420 36.342799999999997 41.158029781222339 0.000000000000000
|
||||
785 1 0.420 37.740600000000001 41.158029781222339 0.000000000000000
|
||||
786 2 -0.420 38.439499999999995 42.368560068905346 0.000000000000000
|
||||
787 1 0.420 39.837299999999999 42.368560068905346 0.000000000000000
|
||||
788 2 -0.420 40.536200000000001 41.158029781222339 0.000000000000000
|
||||
789 1 0.420 41.933999999999997 41.158029781222339 0.000000000000000
|
||||
790 2 -0.420 42.632899999999999 42.368560068905346 0.000000000000000
|
||||
791 1 0.420 44.030699999999996 42.368560068905346 0.000000000000000
|
||||
792 2 -0.420 44.729599999999998 41.158029781222339 0.000000000000000
|
||||
793 1 0.420 0.000000000000000 43.579090356588360 0.000000000000000
|
||||
794 2 -0.420 0.698900000000000 44.789620644271366 0.000000000000000
|
||||
795 1 0.420 2.096700000000000 44.789620644271366 0.000000000000000
|
||||
796 2 -0.420 2.795600000000000 43.579090356588360 0.000000000000000
|
||||
797 1 0.420 4.193400000000000 43.579090356588360 0.000000000000000
|
||||
798 2 -0.420 4.892300000000000 44.789620644271366 0.000000000000000
|
||||
799 1 0.420 6.290100000000000 44.789620644271366 0.000000000000000
|
||||
800 2 -0.420 6.989000000000000 43.579090356588360 0.000000000000000
|
||||
801 1 0.420 8.386799999999999 43.579090356588360 0.000000000000000
|
||||
802 2 -0.420 9.085699999999999 44.789620644271366 0.000000000000000
|
||||
803 1 0.420 10.483499999999999 44.789620644271366 0.000000000000000
|
||||
804 2 -0.420 11.182399999999999 43.579090356588360 0.000000000000000
|
||||
805 1 0.420 12.580200000000000 43.579090356588360 0.000000000000000
|
||||
806 2 -0.420 13.279100000000000 44.789620644271366 0.000000000000000
|
||||
807 1 0.420 14.676900000000000 44.789620644271366 0.000000000000000
|
||||
808 2 -0.420 15.375800000000000 43.579090356588360 0.000000000000000
|
||||
809 1 0.420 16.773599999999998 43.579090356588360 0.000000000000000
|
||||
810 2 -0.420 17.472500000000000 44.789620644271366 0.000000000000000
|
||||
811 1 0.420 18.870300000000000 44.789620644271366 0.000000000000000
|
||||
812 2 -0.420 19.569199999999999 43.579090356588360 0.000000000000000
|
||||
813 1 0.420 20.966999999999999 43.579090356588360 0.000000000000000
|
||||
814 2 -0.420 21.665900000000001 44.789620644271366 0.000000000000000
|
||||
815 1 0.420 23.063699999999997 44.789620644271366 0.000000000000000
|
||||
816 2 -0.420 23.762599999999999 43.579090356588360 0.000000000000000
|
||||
817 1 0.420 25.160399999999999 43.579090356588360 0.000000000000000
|
||||
818 2 -0.420 25.859299999999998 44.789620644271366 0.000000000000000
|
||||
819 1 0.420 27.257099999999998 44.789620644271366 0.000000000000000
|
||||
820 2 -0.420 27.956000000000000 43.579090356588360 0.000000000000000
|
||||
821 1 0.420 29.353800000000000 43.579090356588360 0.000000000000000
|
||||
822 2 -0.420 30.052699999999998 44.789620644271366 0.000000000000000
|
||||
823 1 0.420 31.450499999999998 44.789620644271366 0.000000000000000
|
||||
824 2 -0.420 32.149400000000000 43.579090356588360 0.000000000000000
|
||||
825 1 0.420 33.547199999999997 43.579090356588360 0.000000000000000
|
||||
826 2 -0.420 34.246099999999998 44.789620644271366 0.000000000000000
|
||||
827 1 0.420 35.643899999999995 44.789620644271366 0.000000000000000
|
||||
828 2 -0.420 36.342799999999997 43.579090356588360 0.000000000000000
|
||||
829 1 0.420 37.740600000000001 43.579090356588360 0.000000000000000
|
||||
830 2 -0.420 38.439499999999995 44.789620644271366 0.000000000000000
|
||||
831 1 0.420 39.837299999999999 44.789620644271366 0.000000000000000
|
||||
832 2 -0.420 40.536200000000001 43.579090356588360 0.000000000000000
|
||||
833 1 0.420 41.933999999999997 43.579090356588360 0.000000000000000
|
||||
834 2 -0.420 42.632899999999999 44.789620644271366 0.000000000000000
|
||||
835 1 0.420 44.030699999999996 44.789620644271366 0.000000000000000
|
||||
836 2 -0.420 44.729599999999998 43.579090356588360 0.000000000000000
|
||||
837 1 0.420 0.000000000000000 46.000150931954380 0.000000000000000
|
||||
838 2 -0.420 0.698900000000000 47.210681219637387 0.000000000000000
|
||||
839 1 0.420 2.096700000000000 47.210681219637387 0.000000000000000
|
||||
840 2 -0.420 2.795600000000000 46.000150931954380 0.000000000000000
|
||||
841 1 0.420 4.193400000000000 46.000150931954380 0.000000000000000
|
||||
842 2 -0.420 4.892300000000000 47.210681219637387 0.000000000000000
|
||||
843 1 0.420 6.290100000000000 47.210681219637387 0.000000000000000
|
||||
844 2 -0.420 6.989000000000000 46.000150931954380 0.000000000000000
|
||||
845 1 0.420 8.386799999999999 46.000150931954380 0.000000000000000
|
||||
846 2 -0.420 9.085699999999999 47.210681219637387 0.000000000000000
|
||||
847 1 0.420 10.483499999999999 47.210681219637387 0.000000000000000
|
||||
848 2 -0.420 11.182399999999999 46.000150931954380 0.000000000000000
|
||||
849 1 0.420 12.580200000000000 46.000150931954380 0.000000000000000
|
||||
850 2 -0.420 13.279100000000000 47.210681219637387 0.000000000000000
|
||||
851 1 0.420 14.676900000000000 47.210681219637387 0.000000000000000
|
||||
852 2 -0.420 15.375800000000000 46.000150931954380 0.000000000000000
|
||||
853 1 0.420 16.773599999999998 46.000150931954380 0.000000000000000
|
||||
854 2 -0.420 17.472500000000000 47.210681219637387 0.000000000000000
|
||||
855 1 0.420 18.870300000000000 47.210681219637387 0.000000000000000
|
||||
856 2 -0.420 19.569199999999999 46.000150931954380 0.000000000000000
|
||||
857 1 0.420 20.966999999999999 46.000150931954380 0.000000000000000
|
||||
858 2 -0.420 21.665900000000001 47.210681219637387 0.000000000000000
|
||||
859 1 0.420 23.063699999999997 47.210681219637387 0.000000000000000
|
||||
860 2 -0.420 23.762599999999999 46.000150931954380 0.000000000000000
|
||||
861 1 0.420 25.160399999999999 46.000150931954380 0.000000000000000
|
||||
862 2 -0.420 25.859299999999998 47.210681219637387 0.000000000000000
|
||||
863 1 0.420 27.257099999999998 47.210681219637387 0.000000000000000
|
||||
864 2 -0.420 27.956000000000000 46.000150931954380 0.000000000000000
|
||||
865 1 0.420 29.353800000000000 46.000150931954380 0.000000000000000
|
||||
866 2 -0.420 30.052699999999998 47.210681219637387 0.000000000000000
|
||||
867 1 0.420 31.450499999999998 47.210681219637387 0.000000000000000
|
||||
868 2 -0.420 32.149400000000000 46.000150931954380 0.000000000000000
|
||||
869 1 0.420 33.547199999999997 46.000150931954380 0.000000000000000
|
||||
870 2 -0.420 34.246099999999998 47.210681219637387 0.000000000000000
|
||||
871 1 0.420 35.643899999999995 47.210681219637387 0.000000000000000
|
||||
872 2 -0.420 36.342799999999997 46.000150931954380 0.000000000000000
|
||||
873 1 0.420 37.740600000000001 46.000150931954380 0.000000000000000
|
||||
874 2 -0.420 38.439499999999995 47.210681219637387 0.000000000000000
|
||||
875 1 0.420 39.837299999999999 47.210681219637387 0.000000000000000
|
||||
876 2 -0.420 40.536200000000001 46.000150931954380 0.000000000000000
|
||||
877 1 0.420 41.933999999999997 46.000150931954380 0.000000000000000
|
||||
878 2 -0.420 42.632899999999999 47.210681219637387 0.000000000000000
|
||||
879 1 0.420 44.030699999999996 47.210681219637387 0.000000000000000
|
||||
880 2 -0.420 44.729599999999998 46.000150931954380 0.000000000000000
|
||||
@ -1,37 +0,0 @@
|
||||
# Initialization
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
processors * * 1 # domain decomposition over x and y
|
||||
|
||||
# System and atom definition
|
||||
# we use different molecule ids for each layer of hBN
|
||||
# so that inter- and intra-layer
|
||||
# interactions can be specified separately
|
||||
read_data hBN-momolayer-5nm.data
|
||||
mass 1 10.8110 # boron mass (g/mole) | membrane
|
||||
mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate
|
||||
|
||||
######################## Potential defition ########################
|
||||
pair_style tersoff shift 0.05
|
||||
pair_coeff * * BNC.tersoff B N
|
||||
####################################################################
|
||||
# Neighbor update settings
|
||||
neighbor 2.0 bin
|
||||
neigh_modify every 1
|
||||
neigh_modify delay 0
|
||||
neigh_modify check yes
|
||||
|
||||
#### Simulation settings ####
|
||||
timestep 0.001
|
||||
velocity all create 300.0 4928459 loop geom
|
||||
fix thermostat all nve
|
||||
|
||||
############# Output ###############
|
||||
thermo 100
|
||||
thermo_style custom step etotal pe ke temp
|
||||
#thermo_modify lost warn
|
||||
thermo_modify line one format float %20.16g lost warn
|
||||
|
||||
###### Run molecular dynamics ######
|
||||
run 1000
|
||||
Reference in New Issue
Block a user