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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -39.0686 0) to (13.0218 39.0686 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.82994 3.82994 3.15825 Created 103 atoms create_atoms CPU = 0.000383854 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.82994 3.82994 3.15825 Created 103 atoms create_atoms CPU = 0.000218868 secs 103 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 19 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 200 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1250.6364 0 -1250.6364 -2155.7674 38 0 -1265.9223 0 -1265.9223 -35581.097 Loop time of 0.104927 on 1 procs for 38 steps with 200 atoms 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1250.63643204 -1265.92111303 -1265.92233537 Force two-norm initial, final = 23.3863 0.183042 Force max component initial, final = 9.66699 0.0563606 Final line search alpha, max atom move = 1 0.0563606 Iterations, force evaluations = 38 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1003 | 0.1003 | 0.1003 | 0.0 | 95.59 Neigh | 0.001626 | 0.001626 | 0.001626 | 0.0 | 1.55 Comm | 0.0022283 | 0.0022283 | 0.0022283 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007713 | | | 0.74 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 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: 32932 ave 32932 max 32932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32932 Ave neighs/atom = 164.66 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -1265.9223 0 -1265.9223 -35581.097 3213.48 96 0 -1268.2244 0 -1268.2244 14005.01 3154.2375 Loop time of 0.111585 on 1 procs for 58 steps with 200 atoms 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1265.92233537 -1268.22339419 -1268.22443822 Force two-norm initial, final = 139.417 2.59495 Force max component initial, final = 129.709 1.82163 Final line search alpha, max atom move = 0.000276767 0.000504168 Iterations, force evaluations = 58 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10358 | 0.10358 | 0.10358 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00195 | 0.00195 | 0.00195 | 0.0 | 1.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006052 | | | 5.42 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 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: 32960 ave 32960 max 32960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32960 Ave neighs/atom = 164.8 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 4 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1268.2244 0 -1268.2244 14005.01 Loop time of 2.14577e-06 on 1 procs for 0 steps with 200 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 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: 32792 ave 32792 max 32792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32792 Ave neighs/atom = 163.96 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) = 4.561 | 4.561 | 4.561 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 -1268.2244 -1268.2244 13.299674 78.137155 3.0352592 14005.01 14005.01 945.03267 40957.877 112.12078 2.6010559 225.36588 Loop time of 2.14577e-06 on 1 procs for 0 steps with 200 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3384 ave 3384 max 3384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16396 ave 16396 max 16396 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32792 ave 32792 max 32792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32792 Ave neighs/atom = 163.96 Neighbor list builds = 0 Dangerous builds = 0 200 -1268.22443822123 eV 2.60105588328262 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00