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 Lattice spacing in x,y,z = 2.8664999 2.8664999 2.8664999 Created orthogonal box = (0 0 0) to (28.664999 28.664999 28.664999) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.664999 28.664999 28.664999) create_atoms CPU = 0.000 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 23553.5178000982 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/MO_135034229282_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8556.2527 -8556.2527 -8632.0001 -8632.0001 293.15 293.15 23553.518 23553.518 3435.0131 3435.0131 1000 -8468.6389 -8468.6389 -8544.5802 -8544.5802 293.90092 293.90092 23462.158 23462.158 -211.83101 -211.83101 Loop time of 4.01923 on 1 procs for 1000 steps with 2000 atoms Performance: 21.497 ns/day, 1.116 hours/ns, 248.804 timesteps/s, 497.607 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 | 3.9227 | 3.9227 | 3.9227 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017536 | 0.017536 | 0.017536 | 0.0 | 0.44 Output | 0.00015112 | 0.00015112 | 0.00015112 | 0.0 | 0.00 Modify | 0.072529 | 0.072529 | 0.072529 | 0.0 | 1.80 Other | | 0.006339 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.212962255082, Press = -13.2127587967986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8468.6389 -8468.6389 -8544.5802 -8544.5802 293.90092 293.90092 23462.158 23462.158 -211.83101 -211.83101 2000 -8475.1269 -8475.1269 -8551.8486 -8551.8486 296.92113 296.92113 23494.4 23494.4 -1392.2001 -1392.2001 Loop time of 4.05696 on 1 procs for 1000 steps with 2000 atoms Performance: 21.297 ns/day, 1.127 hours/ns, 246.490 timesteps/s, 492.980 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 | 3.9687 | 3.9687 | 3.9687 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015703 | 0.015703 | 0.015703 | 0.0 | 0.39 Output | 5.4382e-05 | 5.4382e-05 | 5.4382e-05 | 0.0 | 0.00 Modify | 0.066813 | 0.066813 | 0.066813 | 0.0 | 1.65 Other | | 0.005684 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131150 ave 131150 max 131150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131150 Ave neighs/atom = 65.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.497163573152, Press = -5.63359955724647 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8475.1269 -8475.1269 -8551.8486 -8551.8486 296.92113 296.92113 23494.4 23494.4 -1392.2001 -1392.2001 3000 -8479.1915 -8479.1915 -8553.7249 -8553.7249 288.45176 288.45176 23504.19 23504.19 -1489.7486 -1489.7486 Loop time of 4.34951 on 1 procs for 1000 steps with 2000 atoms Performance: 19.864 ns/day, 1.208 hours/ns, 229.911 timesteps/s, 459.822 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 | 4.2541 | 4.2541 | 4.2541 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017482 | 0.017482 | 0.017482 | 0.0 | 0.40 Output | 5.2888e-05 | 5.2888e-05 | 5.2888e-05 | 0.0 | 0.00 Modify | 0.071614 | 0.071614 | 0.071614 | 0.0 | 1.65 Other | | 0.006225 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130302 ave 130302 max 130302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130302 Ave neighs/atom = 65.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078878509143, Press = -5.40870824317374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8479.1915 -8479.1915 -8553.7249 -8553.7249 288.45176 288.45176 23504.19 23504.19 -1489.7486 -1489.7486 4000 -8472.6505 -8472.6505 -8550.3212 -8550.3212 300.59361 300.59361 23465.163 23465.163 879.18376 879.18376 Loop time of 4.54085 on 1 procs for 1000 steps with 2000 atoms Performance: 19.027 ns/day, 1.261 hours/ns, 220.223 timesteps/s, 440.446 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 | 4.4417 | 4.4417 | 4.4417 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017504 | 0.017504 | 0.017504 | 0.0 | 0.39 Output | 6.6195e-05 | 6.6195e-05 | 6.6195e-05 | 0.0 | 0.00 Modify | 0.074902 | 0.074902 | 0.074902 | 0.0 | 1.65 Other | | 0.00663 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130138 ave 130138 max 130138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130138 Ave neighs/atom = 65.069 Neighbor list builds = 0 Dangerous builds = 0 23473.8938900151 LAMMPS calculation completed Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26