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 = 4.02485 4.02485 4.02485 Created orthogonal box = (0 -60.7779 0) to (42.9736 60.7779 5.69199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7853 6.93035 5.69199 Created 915 atoms create_atoms CPU = 0.000695944 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7853 6.93035 5.69199 Created 915 atoms create_atoms CPU = 0.00059104 secs 915 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 11 30 2 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 8.365 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1808 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.577 | 5.577 | 5.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4749.3775 0 -4749.3775 746.63167 125 0 -4774.7242 0 -4774.7242 -4279.7802 Loop time of 1.32199 on 1 procs for 125 steps with 1808 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4749.37753881 -4774.72005177 -4774.72415661 Force two-norm initial, final = 21.2206 0.174939 Force max component initial, final = 5.52476 0.039283 Final line search alpha, max atom move = 1 0.039283 Iterations, force evaluations = 125 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2723 | 1.2723 | 1.2723 | 0.0 | 96.24 Neigh | 0.027181 | 0.027181 | 0.027181 | 0.0 | 2.06 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00932 | | | 0.70 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8883 ave 8883 max 8883 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: 253112 ave 253112 max 253112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253112 Ave neighs/atom = 139.996 Neighbor list builds = 4 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.579 | 5.579 | 5.579 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -4774.7242 0 -4774.7242 -4279.7802 29733.169 128 0 -4774.8791 0 -4774.8791 -890.94283 29604.836 Loop time of 0.0355778 on 1 procs for 3 steps with 1808 atoms 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4774.72415661 -4774.87704224 -4774.87913225 Force two-norm initial, final = 101.013 1.45763 Force max component initial, final = 73.9622 1.1743 Final line search alpha, max atom move = 0.000103356 0.000121372 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034413 | 0.034413 | 0.034413 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008919 | | | 2.51 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8891 ave 8891 max 8891 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: 253152 ave 253152 max 253152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253152 Ave neighs/atom = 140.018 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 = 8.365 ghost atom cutoff = 8.365 binsize = 4.1825, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.365 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) = 5.717 | 5.717 | 5.717 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4774.8791 0 -4774.8791 -890.94283 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8891 ave 8891 max 8891 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: 253276 ave 253276 max 253276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253276 Ave neighs/atom = 140.086 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) = 5.717 | 5.717 | 5.717 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 -4774.8791 -4774.8791 42.874974 121.55571 5.6804588 -890.94283 -890.94283 -45.567599 -2690.684 63.423122 2.6715111 844.86613 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8891 ave 8891 max 8891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126638 ave 126638 max 126638 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253276 ave 253276 max 253276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253276 Ave neighs/atom = 140.086 Neighbor list builds = 0 Dangerous builds = 0 1808 -4719.311584551 eV 2.67151108810714 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01