LAMMPS (24 Dec 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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -53.795414 0.0000000) to (26.896282 53.795414 2.8510002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9286704 3.9286704 2.8510002 Created 357 atoms create_atoms CPU = 0.000 seconds 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9286704 3.9286704 2.8510002 Created 357 atoms create_atoms CPU = 0.000 seconds 357 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 36 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 706 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2986.2865 0 -2986.2865 9289.2033 45 0 -3017.755 0 -3017.755 -9057.5035 Loop time of 0.803729 on 1 procs for 45 steps with 706 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2986.28645437147 -3017.75291395811 -3017.75498786118 Force two-norm initial, final = 104.70676 0.13490235 Force max component initial, final = 43.918552 0.028230423 Final line search alpha, max atom move = 1.0000000 0.028230423 Iterations, force evaluations = 45 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79832 | 0.79832 | 0.79832 | 0.0 | 99.33 Neigh | 0.0014447 | 0.0014447 | 0.0014447 | 0.0 | 0.18 Comm | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001511 | | | 0.19 Nlocal: 706.000 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4930.00 ave 4930 max 4930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45474.0 ave 45474 max 45474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45474 Ave neighs/atom = 64.410765 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3017.755 0 -3017.755 -9057.5035 8250.2049 52 0 -3017.953 0 -3017.953 -140.34538 8205.1753 Loop time of 0.100815 on 1 procs for 7 steps with 706 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3017.75498786119 -3017.95289374868 -3017.95304755695 Force two-norm initial, final = 73.951883 0.88078916 Force max component initial, final = 67.219440 0.81690190 Final line search alpha, max atom move = 0.00047539248 0.00038834901 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099738 | 0.099738 | 0.099738 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002436 | 0.0002436 | 0.0002436 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008343 | | | 0.83 Nlocal: 706.000 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4947.00 ave 4947 max 4947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45416.0 ave 45416 max 45416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45416 Ave neighs/atom = 64.328612 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.673 | 4.673 | 4.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3017.953 0 -3017.953 -140.34538 Loop time of 2.1e-06 on 1 procs for 0 steps with 706 atoms 95.2% 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 | | 2.1e-06 | | |100.00 Nlocal: 706.000 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4942.00 ave 4942 max 4942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45444.0 ave 45444 max 45444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45444 Ave neighs/atom = 64.368272 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) = 4.673 | 4.673 | 4.673 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 -3017.953 -3017.953 26.914243 107.59083 2.8335471 -140.34538 -140.34538 159.61817 -530.79575 -49.858563 2.2596539 229.83703 Loop time of 2.3e-06 on 1 procs for 0 steps with 706 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 706.000 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4942.00 ave 4942 max 4942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22722.0 ave 22722 max 22722 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45444.0 ave 45444 max 45444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45444 Ave neighs/atom = 64.368272 Neighbor list builds = 0 Dangerous builds = 0 706 -3017.95304755695 eV 2.2596538777763 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00