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 = 3.6149601 3.6149601 3.6149601 Created orthogonal box = (0 0 0) to (36.149601 36.149601 36.149601) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.149601 36.149601 36.149601) create_atoms CPU = 0.000 seconds Initial system volume: 47240.0698756323 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_870117231765_001#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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 8 8 8 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.109 -13998.109 -14159.98 -14159.98 313.15 313.15 47240.07 47240.07 3659.9703 3659.9703 1000 -13827.229 -13827.229 -13988.511 -13988.511 312.01077 312.01077 48600.903 48600.903 -835.92342 -835.92342 Loop time of 25.0638 on 1 procs for 1000 steps with 4000 atoms Performance: 3.447 ns/day, 6.962 hours/ns, 39.898 timesteps/s, 159.593 katom-step/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.833 | 24.833 | 24.833 | 0.0 | 99.08 Neigh | 0.028046 | 0.028046 | 0.028046 | 0.0 | 0.11 Comm | 0.048416 | 0.048416 | 0.048416 | 0.0 | 0.19 Output | 0.00019669 | 0.00019669 | 0.00019669 | 0.0 | 0.00 Modify | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.53 Other | | 0.02121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.29981e+06 ave 1.29981e+06 max 1.29981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1299808 Ave neighs/atom = 324.952 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.08175042738, Press = 4.62018474320579 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 8 8 8 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.229 -13827.229 -13988.511 -13988.511 312.01077 312.01077 48600.903 48600.903 -835.92342 -835.92342 2000 -13824.39 -13824.39 -13986.459 -13986.459 313.53378 313.53378 48636.262 48636.262 -1429.7918 -1429.7918 Loop time of 22.6073 on 1 procs for 1000 steps with 4000 atoms Performance: 3.822 ns/day, 6.280 hours/ns, 44.234 timesteps/s, 176.934 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.396 | 22.396 | 22.396 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051641 | 0.051641 | 0.051641 | 0.0 | 0.23 Output | 0.00012107 | 0.00012107 | 0.00012107 | 0.0 | 0.00 Modify | 0.13504 | 0.13504 | 0.13504 | 0.0 | 0.60 Other | | 0.02422 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.3006e+06 ave 1.3006e+06 max 1.3006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1300604 Ave neighs/atom = 325.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.017821623454, Press = -6.51427437088307 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 8 8 8 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13824.39 -13824.39 -13986.459 -13986.459 313.53378 313.53378 48636.262 48636.262 -1429.7918 -1429.7918 3000 -13818.731 -13818.731 -13985.881 -13985.881 323.36462 323.36462 48578.91 48578.91 40.722599 40.722599 Loop time of 22.2879 on 1 procs for 1000 steps with 4000 atoms Performance: 3.877 ns/day, 6.191 hours/ns, 44.867 timesteps/s, 179.469 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.087 | 22.087 | 22.087 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047753 | 0.047753 | 0.047753 | 0.0 | 0.21 Output | 6.8769e-05 | 6.8769e-05 | 6.8769e-05 | 0.0 | 0.00 Modify | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.59 Other | | 0.0218 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.30012e+06 ave 1.30012e+06 max 1.30012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1300124 Ave neighs/atom = 325.031 Neighbor list builds = 0 Dangerous builds = 0 48584.2621680105 LAMMPS calculation completed d