LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.001 seconds Reading MEAM library file /tmp/kim-shared-library-parameter-file-directory-XXXXXXC9a2Nv/library.meam with DATE: 2012-06-29 Reading MEAM potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXC9a2Nv/Ni.meam with DATE: 2007-06-11 Initial system volume: 43614.2078449095 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_168413969663_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE 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 = 12 12 12 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 Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.208 43614.208 4217.4146 4217.4146 1000 -17453.803 -17453.803 -17625.736 -17625.736 332.61419 332.61419 43971.345 43971.345 1180.167 1180.167 Loop time of 32.5595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.713 timesteps/s, 122.852 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.396 | 32.396 | 32.396 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 0.07 Output | 0.00011842 | 0.00011842 | 0.00011842 | 0.0 | 0.00 Modify | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.39 Other | | 0.01429 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.913002560067, Press = -60.7268438201789 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17453.803 -17453.803 -17625.736 -17625.736 332.61419 332.61419 43971.345 43971.345 1180.167 1180.167 2000 -17451.029 -17451.029 -17626.928 -17626.928 340.28818 340.28818 44016.613 44016.613 -640.82007 -640.82007 Loop time of 34.2491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.523 ns/day, 9.514 hours/ns, 29.198 timesteps/s, 116.791 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.088 | 34.088 | 34.088 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.07 Output | 9.2263e-05 | 9.2263e-05 | 9.2263e-05 | 0.0 | 0.00 Modify | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.37 Other | | 0.01245 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157613 ave 157613 max 157613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315226 ave 315226 max 315226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315226 Ave neighs/atom = 78.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.036913333745, Press = -6.1847927494891 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17451.029 -17451.029 -17626.928 -17626.928 340.28818 340.28818 44016.613 44016.613 -640.82007 -640.82007 3000 -17453.773 -17453.773 -17631.279 -17631.279 343.39837 343.39837 44031.514 44031.514 -1282.1272 -1282.1272 Loop time of 33.861 on 1 procs for 1000 steps with 4000 atoms Performance: 2.552 ns/day, 9.406 hours/ns, 29.533 timesteps/s, 118.130 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.71 | 33.71 | 33.71 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 0.06 Output | 9.1802e-05 | 9.1802e-05 | 9.1802e-05 | 0.0 | 0.00 Modify | 0.11945 | 0.11945 | 0.11945 | 0.0 | 0.35 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157481 ave 157481 max 157481 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314962 ave 314962 max 314962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314962 Ave neighs/atom = 78.7405 Neighbor list builds = 0 Dangerous builds = 0 43999.6664383698 LAMMPS calculation completed