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_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds Initial system volume: 43665.9608973572 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_770142935022_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 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) = 18.72 | 18.72 | 18.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.961 43665.961 3959.549 3959.549 1000 -17474.998 -17474.998 -17634.706 -17634.706 308.9657 308.9657 44201.257 44201.257 -1919.4524 -1919.4524 Loop time of 55.0035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.279 hours/ns, 18.181 timesteps/s, 72.723 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 | 54.831 | 54.831 | 54.831 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 0.04 Output | 0.00023039 | 0.00023039 | 0.00023039 | 0.0 | 0.00 Modify | 0.13185 | 0.13185 | 0.13185 | 0.0 | 0.24 Other | | 0.01672 | | | 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: 268000 ave 268000 max 268000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.493327307007, Press = -23.2724976100095 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17474.998 -17474.998 -17634.706 -17634.706 308.9657 308.9657 44201.257 44201.257 -1919.4524 -1919.4524 2000 -17476.249 -17476.249 -17636.29 -17636.29 309.60956 309.60956 44138.047 44138.047 661.66291 661.66291 Loop time of 67.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.846 hours/ns, 14.739 timesteps/s, 58.956 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 | 67.671 | 67.671 | 67.671 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 0.04 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.20 Other | | 0.01551 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6193 ave 6193 max 6193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270639 ave 270639 max 270639 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541278 ave 541278 max 541278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541278 Ave neighs/atom = 135.3195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.952093797074, Press = 7.55202020518416 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17476.249 -17476.249 -17636.29 -17636.29 309.60956 309.60956 44138.047 44138.047 661.66291 661.66291 3000 -17473.823 -17473.823 -17634.418 -17634.418 310.68179 310.68179 44174.07 44174.07 -583.03025 -583.03025 Loop time of 61.6211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.117 hours/ns, 16.228 timesteps/s, 64.913 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 | 61.472 | 61.472 | 61.472 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 0.04 Output | 0.00010986 | 0.00010986 | 0.00010986 | 0.0 | 0.00 Modify | 0.1167 | 0.1167 | 0.1167 | 0.0 | 0.19 Other | | 0.01101 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6208 ave 6208 max 6208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 270625 ave 270625 max 270625 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541250 ave 541250 max 541250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541250 Ave neighs/atom = 135.3125 Neighbor list builds = 0 Dangerous builds = 0 44155.2208398358 LAMMPS calculation completed