LAMMPS (12 Dec 2018) #-----------------------Initialize simulation---------------------------- clear units real atom_style charge boundary p p p neighbor 2.0 bin neigh_modify every 10 delay 0 check yes read_data rdx298k322.data orthogonal box = (-0.0243456 -0.021376 -0.0197775) to (26.3883 23.1694 21.4378) 1 by 1 by 1 MPI processor grid reading atoms ... 1344 atoms reading velocities ... 1344 velocities pair_style reax/c NULL lgvdw yes pair_coeff * * ffield.reax.lg C H N O Reading potential file ffield.reax.lg with DATE: 2012-01-06 timestep 0.05 fix 1 all qeq/reax 1 0.0 10.0 1e-6 reax/c #-----------------------------thermalization-------------------------------- reset_timestep 0 fix 2 all temp/berendsen 1500.0 1500.0 1.0 fix 3 all nve fix 4 all reax/c/species 10 5 50 species.out element C H N O WARNING: Resetting reneighboring criteria for fix reax/c/species (../fix_reaxc_species.cpp:101) fix 5 all reax/c/bonds 100 bonds.reaxc compute peratom all stress/atom NULL #compute peratom all stress/atom NULL pair bond angle dihedral compute p all reduce sum c_peratom[2] c_peratom[1] c_peratom[3] variable press equal (-c_p[2]-c_p[1]-c_p[3])/(3*vol) thermo 20 thermo_style custom step temp press v_press pe ke etotal enthalpy evdwl ecoul epair ebond eangle edihed eimp emol elong etail vol density cella cellb cellc cellalpha cellbeta cellgamma dump 1 all cfg 1000 dump.snap.*.cfg mass type xsu ysu zsu id dump_modify 1 element C H N O dump_modify 1 sort id dump 2 all custom 500 dump.re id type xs ys zs dump_modify 2 element C H N O dump_modify 2 sort id dump 3 all custom 500 dump.lammpstrj id type x y z dump_modify 3 element C H N O dump_modify 3 sort id restart 5000 2000k*.restart run 100000 Neighbor list info ... update every 50 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 4 4 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 245.4 | 245.4 | 245.4 Mbytes Step Temp Press v_press PotEng KinEng TotEng Enthalpy E_vdwl E_coul E_pair E_bond E_angle E_dihed E_impro E_mol E_long E_tail Volume Density Cella Cellb Cellc CellAlpha CellBeta CellGamma 0 290.31107 -3970.1197 -3970.1197 -130917.4 1162.1814 -129755.22 -130516.22 -125189.93 -5727.4675 -130917.4 0 0 0 0 0 0 0 13143.398 1.795987 26.412689 23.190751 21.457554 90 90 90 20 1038.4865 8674.4913 8674.4913 -130771.86 4157.298 -126614.56 -124951.81 -125044.55 -5727.3143 -130771.86 0 0 0 0 0 0 0 13143.398 1.795987 26.412689 23.190751 21.457554 90 90 90 40 1232.5938 25143.451 25143.451 -130134.4 4934.3539 -125200.04 -120380.47 -124404.66 -5729.7307 -130134.4 0 0 0 0 0 0 0 13143.398 1.795987 26.412689 23.190751 21.457554 90 90 90 60 1293.389 26516.587 26516.587 -129390.54 5177.7307 -124212.81 -119130.03 -123656.4 -5734.1458 -129390.54 0 0 0 0 0 0 0 13143.398 1.795987 26.412689 23.190751 21.457554 90 90 90 80 1368.7131 17240.788 17240.788 -128980.89 5479.2704 -123501.62 -12