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 # Using KIM Simulator Model : Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Ni__SM_078420412697_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -39.3739 0) to (19.2875 39.3739 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14332 4.72444 5.75041 Created 612 atoms create_atoms CPU = 0.000234127 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14332 4.72444 5.75041 Created 612 atoms create_atoms CPU = 0.000113964 secs 612 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 = 7 27 3 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 48 atoms, new total = 1176 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 7 27 3 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none 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 -5180.8847 0 -5180.8847 -3153.1299 51 0 -5206.6448 0 -5206.6448 -21243.063 Loop time of 1.5516 on 1 procs for 51 steps with 1176 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5180.88472228 -5206.64116468 -5206.64477844 Force two-norm initial, final = 21.837 0.187782 Force max component initial, final = 3.11752 0.0242554 Final line search alpha, max atom move = 1 0.0242554 Iterations, force evaluations = 51 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5457 | 1.5457 | 1.5457 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029521 | 0.0029521 | 0.0029521 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002953 | | | 0.19 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4085 ave 4085 max 4085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45168 ave 45168 max 45168 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90336 ave 90336 max 90336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90336 Ave neighs/atom = 76.8163 Neighbor list builds = 0 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.26 | 12.26 | 12.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -5206.6448 0 -5206.6448 -21243.063 13100.96 57 0 -5207.3523 0 -5207.3523 -4942.8358 12982.091 Loop time of 0.105053 on 1 procs for 6 steps with 1176 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5206.64477844 -5207.35063977 -5207.35227235 Force two-norm initial, final = 218.202 1.32775 Force max component initial, final = 161.682 1.08068 Final line search alpha, max atom move = 0.000157039 0.000169709 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1041 | 0.1041 | 0.1041 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007653 | | | 0.73 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45468 ave 45468 max 45468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90936 ave 90936 max 90936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90936 Ave neighs/atom = 77.3265 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 = 7 27 3 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5207.3523 0 -5207.3523 -4942.8358 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1176 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 | | 2.146e-06 | | |100.00 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4040 ave 4040 max 4040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45480 ave 45480 max 45480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90960 ave 90960 max 90960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90960 Ave neighs/atom = 77.3469 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) = 11.13 | 11.13 | 11.13 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 -5207.3523 -5207.3523 19.183855 78.747756 8.5935099 -4942.8358 -4942.8358 81.460872 -15042.843 132.87478 2.2728024 898.13956 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4040 ave 4040 max 4040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45480 ave 45480 max 45480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 90960 ave 90960 max 90960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90960 Ave neighs/atom = 77.3469 Neighbor list builds = 0 Dangerous builds = 0 1176 -5207.35227235378 eV 2.27280241141359 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01