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 = 2.8552797 2.8552797 2.8552797 Created orthogonal box = (0 0 0) to (28.552797 28.552797 28.552797) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.552797 28.552797 28.552797) create_atoms CPU = 0.000 seconds Initial system volume: 23278.0170915911 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_466808877130_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 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8163.8806 -8163.8806 -8244.7958 -8244.7958 313.15 313.15 23278.017 23278.017 3712.8298 3712.8298 1000 -8084.6957 -8084.6957 -8164.6946 -8164.6946 309.60411 309.60411 23390.039 23390.039 2101.5216 2101.5216 Loop time of 5.78698 on 1 procs for 1000 steps with 2000 atoms Performance: 14.930 ns/day, 1.607 hours/ns, 172.802 timesteps/s, 345.603 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 | 5.6893 | 5.6893 | 5.6893 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.36 Output | 0.00017697 | 0.00017697 | 0.00017697 | 0.0 | 0.00 Modify | 0.069047 | 0.069047 | 0.069047 | 0.0 | 1.19 Other | | 0.007847 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.048158274717, Press = 9.17617939688503 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8084.6957 -8084.6957 -8164.6946 -8164.6946 309.60411 309.60411 23390.039 23390.039 2101.5216 2101.5216 2000 -8085.3338 -8085.3338 -8165.475 -8165.475 310.15472 310.15472 23421.028 23421.028 365.47781 365.47781 Loop time of 5.91995 on 1 procs for 1000 steps with 2000 atoms Performance: 14.595 ns/day, 1.644 hours/ns, 168.920 timesteps/s, 337.841 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 | 5.8252 | 5.8252 | 5.8252 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01955 | 0.01955 | 0.01955 | 0.0 | 0.33 Output | 0.00010038 | 0.00010038 | 0.00010038 | 0.0 | 0.00 Modify | 0.067825 | 0.067825 | 0.067825 | 0.0 | 1.15 Other | | 0.007268 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336050 ave 336050 max 336050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336050 Ave neighs/atom = 168.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.560968217038, Press = -5.68692928914575 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8085.3338 -8085.3338 -8165.475 -8165.475 310.15472 310.15472 23421.028 23421.028 365.47781 365.47781 3000 -8083.0423 -8083.0423 -8164.5368 -8164.5368 315.39216 315.39216 23419.066 23419.066 315.5467 315.5467 Loop time of 6.59301 on 1 procs for 1000 steps with 2000 atoms Performance: 13.105 ns/day, 1.831 hours/ns, 151.676 timesteps/s, 303.352 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 | 6.488 | 6.488 | 6.488 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 0.35 Output | 4.8631e-05 | 4.8631e-05 | 4.8631e-05 | 0.0 | 0.00 Modify | 0.074939 | 0.074939 | 0.074939 | 0.0 | 1.14 Other | | 0.006972 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336010 ave 336010 max 336010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336010 Ave neighs/atom = 168.005 Neighbor list builds = 0 Dangerous builds = 0 23424.3175606836 LAMMPS calculation completed 87505705225 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8091.9342 -8091.9342 -8168.9465 -8168.9465 298.04555 298.04555 23451.942 23451.942 -3103.7952 -3103.7952 4000 -8091.0089 -8091.0089 -8166.9168 -8166.9168 293.77143 293.77143 23453.241 23453.241 -3306.3224 -3306.3224 Loop time of 5.44297 on 1 procs for 1000 steps with 2000 atoms Performance: 15.874 ns/day, 1.512 hours/ns, 183.723 timesteps/s, 367.446 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 | 5.3593 | 5.3593 | 5.3593 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018156 | 0.018156 | 0.018156 | 0.0 | 0.33 Output | 6.0183e-05 | 6.0183e-05 | 6.0183e-05 | 0.0 | 0.00 Modify | 0.05953 | 0.05953 | 0.05953 | 0.0 | 1.09 Other | | 0.005933 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336018 ave 336018 max 336018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336018 Ave neighs/atom = 168.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368295643544, Press = -5.96407622111888 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, 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 : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8091.0089 -8091.0089 -8166.9168 -8166.9168 293.77143 293.77143 23453.241 23453.241 -3306.3224 -3306.3224 5000 -8091.8171 -8091.8171 -8167.5366 -8167.5366 293.04247 293.04247 23426.435 23426.435 -970.76999 -970.76999 Loop time of 5.43253 on 1 procs for 1000 steps with 2000 atoms Performance: 15.904 ns/day, 1.509 hours/ns, 184.076 timesteps/s, 368.153 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 | 5.3482 | 5.3482 | 5.3482 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 0.33 Output | 2.645e-05 | 2.645e-05 | 2.645e-05 | 0.0 | 0.00 Modify | 0.060313 | 0.060313 | 0.060313 | 0.0 | 1.11 Other | | 0.005891 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 23411.979005411 LAMMPS calculation completed