Create bp.in

phana/bp.in

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+# 3D copper block simulation
+boundary     p p p
+units        metal
+atom_style   atomic
+
+# geometry
+read_data	 data
+replicate   6 6 1
+# EAM potential
+pair_style   sw 
+pair_coeff   * * black_phosphorus.sw P1 P2
+neighbor     3. nsq
+neigh_modify every 1 delay 0 check yes
+
+#Langevin random seed
+variable     dt equal 2e-3
+variable     r  equal 57085
+variable     T  equal 0.01
+variable     dT equal "v_dt * 100"
+
+timestep ${dt}
+
+# initialize
+velocity     all create $T 28459 rot yes dist gaussian mom yes
+reset_timestep 0
+fix         npt     all npt temp $T $T 1 iso 0 0 10
+run         10000000
+unfix       npt
+# fixes 
+fix          1 all langevin $T $T ${dT} 73504 zero yes
+fix          2 all nve
+fix          3 all phonon 10 50000 1000000 map.in bp nasr 50
+
+# output
+#                    1    2    3  4  5     6   7
+thermo_style custom step temp pe ke press pxx pyy
+thermo       100
+
+restart      5000000 restart.one restart.two
+
+dump   1 all xyz 50000 dump.bp.xyz
+
+# execution
+run 	 20000000
+write_restart Restart.final