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 = 3.3681004 3.3681004 3.3681004 Created orthogonal box = (0 0 0) to (33.681004 33.681004 33.681004) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.681004 33.681004 33.681004) create_atoms CPU = 0.000 seconds Initial system volume: 38208.068427331 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43748.71 -43748.71 -43819.289 -43819.289 273.15 273.15 38208.068 38208.068 1973.1365 1973.1365 1000 -44570.615 -44570.615 -44646.143 -44646.143 292.30182 292.30182 37905.225 37905.225 -1121.3647 -1121.3647 Loop time of 15.1368 on 1 procs for 1000 steps with 2000 atoms Performance: 5.708 ns/day, 4.205 hours/ns, 66.064 timesteps/s, 132.128 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.775 | 14.775 | 14.775 | 0.0 | 97.61 Neigh | 0.20791 | 0.20791 | 0.20791 | 0.0 | 1.37 Comm | 0.072125 | 0.072125 | 0.072125 | 0.0 | 0.48 Output | 6.2407e-05 | 6.2407e-05 | 6.2407e-05 | 0.0 | 0.00 Modify | 0.065931 | 0.065931 | 0.065931 | 0.0 | 0.44 Other | | 0.01593 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20050 ave 20050 max 20050 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: 3.8297e+06 ave 3.8297e+06 max 3.8297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829700 Ave neighs/atom = 1914.85 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 267.963874071346, Press = 30.0935456466016 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 21.44 | 21.44 | 21.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44570.615 -44570.615 -44646.143 -44646.143 292.30182 292.30182 37905.225 37905.225 -1121.3647 -1121.3647 2000 -44650.581 -44650.581 -44718.14 -44718.14 261.45894 261.45894 37857.605 37857.605 3195.6975 3195.6975 Loop time of 14.9754 on 1 procs for 1000 steps with 2000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.776 timesteps/s, 133.552 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.752 | 14.752 | 14.752 | 0.0 | 98.51 Neigh | 0.068405 | 0.068405 | 0.068405 | 0.0 | 0.46 Comm | 0.069032 | 0.069032 | 0.069032 | 0.0 | 0.46 Output | 5.5204e-05 | 5.5204e-05 | 5.5204e-05 | 0.0 | 0.00 Modify | 0.070369 | 0.070369 | 0.070369 | 0.0 | 0.47 Other | | 0.01539 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20062 ave 20062 max 20062 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: 3.83417e+06 ave 3.83417e+06 max 3.83417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3834170 Ave neighs/atom = 1917.085 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.567943042277, Press = 6.26152282212112 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 21.44 | 21.44 | 21.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -44650.581 -44650.581 -44718.14 -44718.14 261.45894 261.45894 37857.605 37857.605 3195.6975 3195.6975 3000 -44642.533 -44642.533 -44712.669 -44712.669 271.43406 271.43406 37879.785 37879.785 -3494.2814 -3494.2814 Loop time of 14.7521 on 1 procs for 1000 steps with 2000 atoms Performance: 5.857 ns/day, 4.098 hours/ns, 67.787 timesteps/s, 135.574 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.598 | 14.598 | 14.598 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068638 | 0.068638 | 0.068638 | 0.0 | 0.47 Output | 5.6526e-05 | 5.6526e-05 | 5.6526e-05 | 0.0 | 0.00 Modify | 0.069635 | 0.069635 | 0.069635 | 0.0 | 0.47 Other | | 0.01542 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20074 ave 20074 max 20074 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: 3.83298e+06 ave 3.83298e+06 max 3.83298e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832982 Ave neighs/atom = 1916.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.140571995, Press = -8.4336139684757 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay elay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 21.44 | 21.44 | 21.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -44653.95 -44653.95 -44719.189 -44719.189 252.48249 252.48249 37837.976 37837.976 11272.033 11272.033 4000 -44655.922 -44655.922 -44714.8 -44714.8 227.8631 227.8631 37885.834 37885.834 -6800.4306 -6800.4306 Loop time of 14.6193 on 1 procs for 1000 steps with 2000 atoms Performance: 5.910 ns/day, 4.061 hours/ns, 68.403 timesteps/s, 136.806 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068747 | 0.068747 | 0.068747 | 0.0 | 0.47 Output | 6.2707e-05 | 6.2707e-05 | 6.2707e-05 | 0.0 | 0.00 Modify | 0.066922 | 0.066922 | 0.066922 | 0.0 | 0.46 Other | | 0.0145 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20050 ave 20050 max 20050 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: 3.83432e+06 ave 3.83432e+06 max 3.83432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3834324 Ave neighs/atom = 1917.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.782062738114, Press = -8.93533523570833 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 4 4 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) = 21.44 | 21.44 | 21.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -44655.922 -44655.922 -44714.8 -44714.8 227.8631 227.8631 37885.834 37885.834 -6800.4306 -6800.4306 5000 -44650.806 -44650.806 -44714.349 -44714.349 245.91955 245.91955 37870.825 37870.825 -862.27985 -862.27985 Loop time of 14.6197 on 1 procs for 1000 steps with 2000 atoms Performance: 5.910 ns/day, 4.061 hours/ns, 68.401 timesteps/s, 136.802 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.469 | 14.469 | 14.469 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068981 | 0.068981 | 0.068981 | 0.0 | 0.47 Output | 3.4715e-05 | 3.4715e-05 | 3.4715e-05 | 0.0 | 0.00 Modify | 0.066783 | 0.066783 | 0.066783 | 0.0 | 0.46 Other | | 0.01441 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20046 ave 20046 max 20046 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: 3.83114e+06 ave 3.83114e+06 max 3.83114e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831144 Ave neighs/atom = 1915.572 Neighbor list builds = 0 Dangerous builds = 0 37869.4245535643 LAMMPS calculation completed