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 9.5601719) with tilt (0 -0.19350225 0) 1 by 2 by 1 MPI processor grid reading atoms ... 1365 atoms read_data CPU = 0.006 seconds Changing box ... triclinic box = (0 0 0) to (39.447823 58.599207 9.5601719) with tilt (0 -0.19350225 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 4 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) = 4.295 | 4.295 | 4.295 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 653268.84 0 653268.84 2.2673565e+08 10 0 641328.87 0 641328.87 2.2318182e+08 Loop time of 0.00366202 on 2 procs for 10 steps with 1365 atoms 91.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 653268.844329265 641623.389552091 641328.871532512 Force two-norm initial, final = 16158.016 1560.3478 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 | 0.0023817 | 0.0026549 | 0.0029281 | 0.5 | 72.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040815 | 0.00066307 | 0.00091799 | 0.0 | 18.11 Output | 1.8925e-05 | 2.1675e-05 | 2.4426e-05 | 0.0 | 0.59 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003223 | | | 8.80 Nlocal: 682.5 ave 735 max 630 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1947.5 ave 2000 max 1895 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 18610.5 ave 20048 max 17173 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 37221 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) = 3.17 | 3.17 | 3.17 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 641328.87 0 641328.87 2.2318182e+08 Loop time of 2.9405e-06 on 2 procs for 0 steps with 1365 atoms 102.0% 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 | | 2.94e-06 | | |100.00 Nlocal: 682.5 ave 735 max 630 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 1949.5 ave 2002 max 1897 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 18636.5 ave 20069 max 17204 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 37273 Ave neighs/atom = 27.306227 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00