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 (39.447823 58.599207 19.120344) with tilt (0 -0.3870045 0) 1 by 2 by 1 MPI processor grid reading atoms ... 2730 atoms read_data CPU = 0.008 seconds Changing box ... triclinic box = (0 0 0) to (39.447823 58.599207 19.120344) with tilt (0 -0.3870045 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 = 5.5455499 ghost atom cutoff = 5.5455499 binsize = 2.772775, bins = 15 22 7 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) = 4.308 | 4.308 | 4.308 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1306537.7 0 1306537.7 2.2673565e+08 10 0 1282657.7 0 1282657.7 2.2318182e+08 Loop time of 0.00658224 on 2 procs for 10 steps with 2730 atoms 95.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 1306537.68865853 1283246.77910419 1282657.74306502 Force two-norm initial, final = 22850.885 2206.665 Force max component initial, final = 4541.235 312.69881 Final line search alpha, max atom move = 0.00016474101 0.051514316 Iterations, force evaluations = 10 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0046157 | 0.0051005 | 0.0055854 | 0.7 | 77.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00053026 | 0.00099136 | 0.0014525 | 0.0 | 15.06 Output | 2.0789e-05 | 2.1932e-05 | 2.3074e-05 | 0.0 | 0.33 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004684 | | | 7.12 Nlocal: 1365 ave 1470 max 1260 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2480 ave 2585 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 37221 ave 40096 max 34346 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 74442 Ave neighs/atom = 27.268132 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) = 3.183 | 3.183 | 3.183 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 1282657.7 0 1282657.7 2.2318182e+08 Loop time of 2.7705e-06 on 2 procs for 0 steps with 2730 atoms 108.3% 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 | | 2.77e-06 | | |100.00 Nlocal: 1365 ave 1470 max 1260 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2482 ave 2587 max 2377 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 37273 ave 40138 max 34408 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 74546 Ave neighs/atom = 27.306227 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00