LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -41.3938 0) to (6.33654 41.3938 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33654 5.17376 5.97415 Created 198 atoms create_atoms CPU = 0.000154972 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.33654 5.17376 5.97415 Created 198 atoms create_atoms CPU = 5.6982e-05 secs 198 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 20 3 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 380 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.59 | 4.59 | 4.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1457.3353 0 -1457.3353 8482.2063 520 0 -1495.1943 0 -1495.1943 -73713.937 Loop time of 2.25565 on 1 procs for 520 steps with 380 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1457.33532892 -1495.19292836 -1495.19433251 Force two-norm initial, final = 37.7557 0.111938 Force max component initial, final = 6.35559 0.0182204 Final line search alpha, max atom move = 1 0.0182204 Iterations, force evaluations = 520 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1956 | 2.1956 | 2.1956 | 0.0 | 97.34 Neigh | 0.018151 | 0.018151 | 0.018151 | 0.0 | 0.80 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01349 | | | 0.60 Nlocal: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 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: 76222 ave 76222 max 76222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76222 Ave neighs/atom = 200.584 Neighbor list builds = 9 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press Volume 520 0 -1495.1943 0 -1495.1943 -73713.937 4700.9352 569 0 -1501.7471 0 -1501.7471 -13379.983 4490.6628 Loop time of 0.10901 on 1 procs for 49 steps with 380 atoms 100.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1495.19433251 -1501.74598599 -1501.74714398 Force two-norm initial, final = 312.813 2.27054 Force max component initial, final = 279.568 1.92641 Final line search alpha, max atom move = 0.000278733 0.000536955 Iterations, force evaluations = 49 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10408 | 0.10408 | 0.10408 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003739 | | | 3.43 Nlocal: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4505 ave 4505 max 4505 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: 76168 ave 76168 max 76168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76168 Ave neighs/atom = 200.442 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 4.729 | 4.729 | 4.729 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1501.7471 0 -1501.7471 -13379.983 Loop time of 9.53674e-07 on 1 procs for 0 steps with 380 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4663 ave 4663 max 4663 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: 81258 ave 81258 max 81258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81258 Ave neighs/atom = 213.837 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) = 4.729 | 4.729 | 4.729 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 -1501.7471 -1501.7471 6.3338067 82.787528 8.5640802 -13379.983 -13379.983 -174.52988 -39308.574 -656.84446 2.3201653 1390.1477 Loop time of 1.90735e-06 on 1 procs for 0 steps with 380 atoms 0.0% 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: 380 ave 380 max 380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4663 ave 4663 max 4663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40629 ave 40629 max 40629 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81258 ave 81258 max 81258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81258 Ave neighs/atom = 213.837 Neighbor list builds = 0 Dangerous builds = 0 380 -1501.74714398376 eV 2.32016531727174 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02