LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -67.0175 0) to (23.693 67.0175 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.061 6.23385 5.10976 Created 690 atoms create_atoms CPU = 0.00215101 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.061 6.23385 5.10976 Created 690 atoms create_atoms CPU = 0.00207996 secs 690 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 5 26 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1368 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 5 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.789 | 6.789 | 6.789 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4730.5791 0 -4730.5791 3916.5594 90 0 -4768.1453 0 -4768.1453 -5803.2357 Loop time of 7.52487 on 1 procs for 90 steps with 1368 atoms 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4730.5791447 -4768.14132363 -4768.1453425 Force two-norm initial, final = 39.5559 0.253973 Force max component initial, final = 9.22559 0.0395727 Final line search alpha, max atom move = 1 0.0395727 Iterations, force evaluations = 90 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4145 | 7.4145 | 7.4145 | 0.0 | 98.53 Neigh | 0.076202 | 0.076202 | 0.076202 | 0.0 | 1.01 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01423 | | | 0.19 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13482 ave 13482 max 13482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 522800 ave 522800 max 522800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522800 Ave neighs/atom = 382.164 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 90 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.789 | 6.789 | 6.789 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90 0 -4768.1453 0 -4768.1453 -5803.2357 16227.034 92 0 -4768.1603 0 -4768.1603 -4042.6905 16205.846 Loop time of 0.148231 on 1 procs for 2 steps with 1368 atoms 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4768.1453425 -4768.1602437 -4768.16025088 Force two-norm initial, final = 32.4775 0.393739 Force max component initial, final = 23.0725 0.299475 Final line search alpha, max atom move = 0.00452737 0.00135583 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14626 | 0.14626 | 0.14626 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001419 | | | 0.96 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13522 ave 13522 max 13522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523140 ave 523140 max 523140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523140 Ave neighs/atom = 382.412 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 5 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4768.1603 0 -4768.1603 -4042.6905 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1368 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 1.907e-06 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13522 ave 13522 max 13522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523320 ave 523320 max 523320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523320 Ave neighs/atom = 382.544 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.927 | 6.927 | 6.927 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4768.1603 -4768.1603 23.678051 134.03506 5.1063121 -4042.6905 -4042.6905 -0.0025047686 -12157.656 29.587285 2.327807 392.20834 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1368 atoms 157.3% CPU use with 1 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 | | 1.907e-06 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13522 ave 13522 max 13522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261660 ave 261660 max 261660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523320 ave 523320 max 523320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523320 Ave neighs/atom = 382.544 Neighbor list builds = 0 Dangerous builds = 0 1368 -4768.16025087583 eV 2.32780701205476 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08