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_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 = 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 -8174.2163 -8174.2163 -8244.7958 -8244.7958 273.15 273.15 23278.017 23278.017 3238.5763 3238.5763 1000 -8104.4865 -8104.4865 -8174.7717 -8174.7717 272.01087 272.01087 23436.559 23436.559 -3023.2574 -3023.2574 Loop time of 8.62348 on 1 procs for 1000 steps with 2000 atoms Performance: 10.019 ns/day, 2.395 hours/ns, 115.962 timesteps/s, 231.925 katom-step/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4593 | 8.4593 | 8.4593 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047068 | 0.047068 | 0.047068 | 0.0 | 0.55 Output | 8.7215e-05 | 8.7215e-05 | 8.7215e-05 | 0.0 | 0.00 Modify | 0.10407 | 0.10407 | 0.10407 | 0.0 | 1.21 Other | | 0.01294 | | | 0.15 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 = 273.515491805333, Press = -152.671396662138 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 -8104.4865 -8104.4865 -8174.7717 -8174.7717 272.01087 272.01087 23436.559 23436.559 -3023.2574 -3023.2574 2000 -8104.7205 -8104.7205 -8175.9883 -8175.9883 275.81357 275.81357 23394.048 23394.048 530.23666 530.23666 Loop time of 8.49958 on 1 procs for 1000 steps with 2000 atoms Performance: 10.165 ns/day, 2.361 hours/ns, 117.653 timesteps/s, 235.306 katom-step/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3549 | 8.3549 | 8.3549 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022152 | 0.022152 | 0.022152 | 0.0 | 0.26 Output | 5.6596e-05 | 5.6596e-05 | 5.6596e-05 | 0.0 | 0.00 Modify | 0.11399 | 0.11399 | 0.11399 | 0.0 | 1.34 Other | | 0.008494 | | | 0.10 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 = 272.96927401603, Press = -9.2126471616759 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 -8104.7205 -8104.7205 -8175.9883 -8175.9883 275.81357 275.81357 23394.048 23394.048 530.23666 530.23666 3000 -8101.674 -8101.674 -8172.566 -8172.566 274.35962 274.35962 23404.278 23404.278 -670.9425 -670.9425 Loop time of 6.30257 on 1 procs for 1000 steps with 2000 atoms Performance: 13.709 ns/day, 1.751 hours/ns, 158.666 timesteps/s, 317.331 katom-step/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2031 | 6.2031 | 6.2031 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020701 | 0.020701 | 0.020701 | 0.0 | 0.33 Output | 5.9402e-05 | 5.9402e-05 | 5.9402e-05 | 0.0 | 0.00 Modify | 0.07072 | 0.07072 | 0.07072 | 0.0 | 1.12 Other | | 0.007941 | | | 0.13 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 23397.4369165184 LAMMPS calculation completed 7505705225 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 7.52718 on 1 procs for 1000 steps with 2000 atoms Performance: 11.478 ns/day, 2.091 hours/ns, 132.852 timesteps/s, 265.704 katom-step/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4051 | 7.4051 | 7.4051 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019434 | 0.019434 | 0.019434 | 0.0 | 0.26 Output | 6.5092e-05 | 6.5092e-05 | 6.5092e-05 | 0.0 | 0.00 Modify | 0.096104 | 0.096104 | 0.096104 | 0.0 | 1.28 Other | | 0.006516 | | | 0.09 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 5.5045 on 1 procs for 1000 steps with 2000 atoms Performance: 15.696 ns/day, 1.529 hours/ns, 181.670 timesteps/s, 363.339 katom-step/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4077 | 5.4077 | 5.4077 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 0.50 Output | 4.3031e-05 | 4.3031e-05 | 4.3031e-05 | 0.0 | 0.00 Modify | 0.062915 | 0.062915 | 0.062915 | 0.0 | 1.14 Other | | 0.006073 | | | 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