LAMMPS (27 Oct 2021) # Matrim_equil clear units real boundary p p p atom_style full #FORCE FIELD pair_style lj/cut/coul/long 14.0 pair_modify shift no mix arithmetic tail yes kspace_style ewald 1.0e-4 bond_style harmonic angle_style harmonic dihedral_style harmonic special_bonds amber improper_style cvff #dataorrestart read_data polymer.data extra/atom/types 1 Reading data file ... orthogonal box = (1.4188984 1.7934089 37.499784) to (36.465922 36.840432 72.546808) 1 by 1 by 1 MPI processor grid reading atoms ... 3755 atoms reading velocities ... 3755 velocities scanning bonds ... 3 = max bonds/atom scanning angles ... 3 = max angles/atom scanning dihedrals ... 8 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom reading bonds ... 4025 bonds reading angles ... 6412 angles reading dihedrals ... 9678 dihedrals reading impropers ... 2117 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0.5 special bond factors coul: 0 0 0.8333333333333334 3 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 12 = max # of 1-4 neighbors 14 = max # of special neighbors special bonds CPU = 0.004 seconds read_data CPU = 0.057 seconds variable a equal 10 variable a1 equal 1+$a variable a1 equal 1+10 mass ${a1} 2.02 #M-H2 mass 11 2.02 pair_coeff ${a1} ${a1} 0.072871313 2.958#H2 pair_coeff 11 ${a1} 0.072871313 2.958 pair_coeff 11 11 0.072871313 2.958 thermo_style custom step atoms cpu ebond eangle edihed press ecoul emol evdwl etail neighbor 2.0 bin neigh_modify every 1 delay 0 check yes page 1000000 one 10000 thermo 1000 timestep 1 group h2 type ${a1} group h2 type 11 0 atoms in group h2 timestep 1 fix 3 h2 widom 1 5000 ${a1} 29494 298.0 full_energy fix 3 h2 widom 1 5000 11 29494 298.0 full_energy thermo_style custom step atoms cpu ebond eangle edihed press ecoul emol evdwl etail f_3[*] run 1 Ewald initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.15718367 estimated absolute RMS force accuracy = 0.040240821 estimated relative force accuracy = 0.00012118404 KSpace vectors: actual max1d max3d = 128 4 364 kxmax kymax kzmax = 4 4 4 0 atoms in group FixWidom:widom_exclusion_group:3 WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:627) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 10000, page size: 1000000 master list distance cutoff = 16 ghost atom cutoff = 16 binsize = 8, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 47.93 | 47.93 | 47.93 Mbytes Step Atoms CPU E_bond E_angle E_dihed Press E_coul E_mol E_vdwl E_tail f_3[1] f_3[2] f_3[3] 0 3755 0 1322.957 2377.1759 3852.7413 2013.6175 432.37682 7552.8743 -1301.8858 -67.817985 0 0 43048.044 1 3755 1055.0677 1322.957 2377.1759 3852.7413 2013.6175 432.37682 7552.8743 -1301.8858 -67.817985 1.179843 0.13637502 43048.044 Loop time of 1055.07 on 1 procs for 1 steps with 3755 atoms Performance: 0.000 ns/day, 293074.500 hours/ns, 0.001 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057471 | 0.057471 | 0.057471 | 0.0 | 0.01 Bond | 0.0012959 | 0.0012959 | 0.0012959 | 0.0 | 0.00 Kspace | 0.0032666 | 0.0032666 | 0.0032666 | 0.0 | 0.00 Neigh | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.01 Comm | 0.00037475 | 0.00037475 | 0.00037475 | 0.0 | 0.00 Output | 0.000682 | 0.000682 | 0.000682 | 0.0 | 0.00 Modify | 1054.9 | 1054.9 | 1054.9 | 0.0 | 99.98 Other | | 0.0001074 | | | 0.00 Nlocal: 3755.00 ave 3755 max 3755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22365.0 ave 22365 max 22365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.80843e+06 ave 2.80843e+06 max 2.80843e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2808434 Ave neighs/atom = 747.91851 Ave special neighs/atom = 10.309454 Neighbor list builds = 5002 Dangerous builds = 0 unfix 3 Total wall time: 0:17:35