LAMMPS (3 Aug 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task units metal atom_style full atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.water Reading data file ... orthogonal box = (0 0 0) to (6.267 6.267 6.267) 1 by 1 by 1 MPI processor grid reading atoms ... 24 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.001 seconds # initialize system velocity all create 0.0 87287 loop geom pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify every 1 delay 0 check yes timestep 0.00025 fix 1 all nve fix 2 all latte fix_modify 2 energy yes thermo_style custom step temp pe etotal press # dynamics thermo 10 run 10 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes Step Temp PotEng TotEng Press 0 0 -104.95596 -104.95596 48235.442 10 336.53107 -105.96027 -104.95977 97996.851 Loop time of 0.334108 on 1 procs for 10 steps with 24 atoms Performance: 0.646 ns/day, 37.123 hours/ns, 29.930 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.714e-06 | 3.714e-06 | 3.714e-06 | 0.0 | 0.00 Bond | 5.02e-07 | 5.02e-07 | 5.02e-07 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1209e-05 | 1.1209e-05 | 1.1209e-05 | 0.0 | 0.00 Output | 2.3638e-05 | 2.3638e-05 | 2.3638e-05 | 0.0 | 0.01 Modify | 0.33404 | 0.33404 | 0.33404 | 0.0 | 99.98 Other | | 2.795e-05 | | | 0.01 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37 Ave neighs/atom = 1.5416667 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 # Clear up previus calculation clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # simple CH4 molecule with LATTE units metal atom_style full atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.ch4 Reading data file ... triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0) 1 by 1 by 1 MPI processor grid reading atoms ... 5 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.007 seconds # initialize system velocity all create 0.0 87287 loop geom pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify every 1 delay 0 check yes timestep 0.00025 fix 1 all nve fix 2 all latte fix_modify 2 energy yes thermo_style custom step temp pe etotal press # dynamics thermo 10 run 10 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 20 13 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes Step Temp PotEng TotEng Press 0 0 -23.980353 -23.980353 348.02716 10 19.123149 -23.990297 -23.98041 18.774332 Loop time of 0.0121573 on 1 procs for 10 steps with 5 atoms Performance: 17.767 ns/day, 1.351 hours/ns, 822.549 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.224e-06 | 1.224e-06 | 1.224e-06 | 0.0 | 0.01 Bond | 2.93e-07 | 2.93e-07 | 2.93e-07 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.845e-06 | 3.845e-06 | 3.845e-06 | 0.0 | 0.03 Output | 8.633e-06 | 8.633e-06 | 8.633e-06 | 0.0 | 0.07 Modify | 0.012132 | 0.012132 | 0.012132 | 0.0 | 99.80 Other | | 1.089e-05 | | | 0.09 Nlocal: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00