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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -74.3687 0) to (37.1823 74.3687 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.81183 4.81183 4.03299 Created 681 atoms create_atoms CPU = 0.000235081 secs 681 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.81183 4.81183 4.03299 Created 681 atoms create_atoms CPU = 0.000115871 secs 681 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 22 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1351 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3898.2534 0 -3898.2534 2117.5545 325 0 -3929.7276 0 -3929.7276 -2445.2009 Loop time of 11.6447 on 1 procs for 325 steps with 1351 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 = -3898.25342328 -3929.72756088 -3929.72756088 Force two-norm initial, final = 32.6983 5.09411e-06 Force max component initial, final = 7.75703 1.28315e-06 Final line search alpha, max atom move = 1 1.28315e-06 Iterations, force evaluations = 325 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.551 | 11.551 | 11.551 | 0.0 | 99.20 Neigh | 0.013224 | 0.013224 | 0.013224 | 0.0 | 0.11 Comm | 0.06188 | 0.06188 | 0.06188 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01826 | | | 0.16 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20849 ave 20849 max 20849 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: 900824 ave 900824 max 900824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900824 Ave neighs/atom = 666.783 Neighbor list builds = 1 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 : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 325 0 -3929.7276 0 -3929.7276 -2445.2009 22304.034 1325 0 -3929.8047 0 -3929.8047 -345.08031 22239.673 Loop time of 36.7807 on 1 procs for 1000 steps with 1351 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3929.72756088 -3929.80474411 -3929.80474418 Force two-norm initial, final = 47.6864 0.0283279 Force max component initial, final = 42.1191 0.0259958 Final line search alpha, max atom move = 0.0236797 0.000615573 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.117 | 36.117 | 36.117 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18618 | 0.18618 | 0.18618 | 0.0 | 0.51 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4775 | | | 1.30 Nlocal: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20889 ave 20889 max 20889 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: 902304 ave 902304 max 902304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 902304 Ave neighs/atom = 667.879 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 11.76 | 11.76 | 11.76 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3929.8047 0 -3929.8047 -345.08031 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20913 ave 20913 max 20913 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: 902954 ave 902954 max 902954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 902954 Ave neighs/atom = 668.36 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.76 | 11.76 | 11.76 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 -3929.8047 -3929.8047 37.020749 148.73733 4.038901 -345.08031 -345.08031 -0.59951632 -1036.5169 1.8755153 2.4944842 553.19413 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1351 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: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20913 ave 20913 max 20913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 451477 ave 451477 max 451477 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 902954 ave 902954 max 902954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 902954 Ave neighs/atom = 668.36 Neighbor list builds = 0 Dangerous builds = 0 1351 -3929.80474418434 eV 2.49448423823864 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:48