LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (35.553266 53.715225 13.050263) with tilt (0 -0.070573854 0) 1 by 2 by 1 MPI processor grid reading atoms ... 1572 atoms read_data CPU = 0.006 seconds Changing box ... triclinic box = (0 0 0) to (35.553266 53.715225 13.050263) with tilt (0 -0.070573854 0) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 0 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 = 5.5208812 ghost atom cutoff = 5.5208812 binsize = 2.7604406, bins = 13 20 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.282 | 4.282 | 4.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2359405.8 0 2359405.8 6.4591713e+08 10 0 757392.39 0 757392.39 2.3287891e+08 Loop time of 0.00247614 on 2 procs for 10 steps with 1572 atoms 99.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 2359405.79005363 759846.192261388 757392.388703985 Force two-norm initial, final = 8564632.5 3373.6039 Force max component initial, final = 3095649.3 355.47862 Final line search alpha, max atom move = 8.2849318e-05 0.029451161 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015892 | 0.0017683 | 0.0019475 | 0.4 | 71.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023547 | 0.00040333 | 0.00057118 | 0.0 | 16.29 Output | 1.8465e-05 | 1.9728e-05 | 2.099e-05 | 0.0 | 0.80 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002847 | | | 11.50 Nlocal: 786 ave 849 max 723 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1909 ave 1977 max 1841 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 21485 ave 23177 max 19793 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 42970 Ave neighs/atom = 27.334606 Neighbor list builds = 0 Dangerous builds = 0 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 10 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.157 | 3.157 | 3.157 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 757392.39 0 757392.39 2.3287891e+08 Loop time of 2.2745e-06 on 2 procs for 0 steps with 1572 atoms 87.9% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.275e-06 | | |100.00 Nlocal: 786 ave 849 max 723 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1909 ave 1977 max 1841 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 21473 ave 23179 max 19767 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 42946 Ave neighs/atom = 27.319338 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00