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 = 5.2528657 5.2528657 5.2528657 Created orthogonal box = (0 0 0) to (52.528657 52.528657 52.528657) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (52.528657 52.528657 52.528657) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 144940.209626461 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_908645784389_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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -243.77408 -243.77408 -374.63018 -374.63018 253.15 253.15 144940.21 144940.21 964.32682 964.32682 1000 12.136341 12.136341 -116.79079 -116.79079 249.41828 249.41828 370869.41 370869.41 62.002198 62.002198 Loop time of 5.15962 on 1 procs for 1000 steps with 4000 atoms Performance: 16.745 ns/day, 1.433 hours/ns, 193.813 timesteps/s, 775.250 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 | 4.5482 | 4.5482 | 4.5482 | 0.0 | 88.15 Neigh | 0.44204 | 0.44204 | 0.44204 | 0.0 | 8.57 Comm | 0.02509 | 0.02509 | 0.02509 | 0.0 | 0.49 Output | 9.8765e-05 | 9.8765e-05 | 9.8765e-05 | 0.0 | 0.00 Modify | 0.13201 | 0.13201 | 0.13201 | 0.0 | 2.56 Other | | 0.01215 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4429 ave 4429 max 4429 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: 189910 ave 189910 max 189910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189910 Ave neighs/atom = 47.4775 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.887824409427, Press = 64.8364196461646 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 15 15 15 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) = 3.848 | 3.848 | 3.848 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 12.136341 12.136341 -116.79079 -116.79079 249.41828 249.41828 370869.41 370869.41 62.002198 62.002198 2000 88.905082 88.905082 -42.420205 -42.420205 254.05767 254.05767 1124873.2 1124873.2 67.973108 67.973108 Loop time of 2.55124 on 1 procs for 1000 steps with 4000 atoms Performance: 33.866 ns/day, 0.709 hours/ns, 391.966 timesteps/s, 1.568 Matom-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 | 1.9963 | 1.9963 | 1.9963 | 0.0 | 78.25 Neigh | 0.3947 | 0.3947 | 0.3947 | 0.0 | 15.47 Comm | 0.019167 | 0.019167 | 0.019167 | 0.0 | 0.75 Output | 6.0323e-05 | 6.0323e-05 | 6.0323e-05 | 0.0 | 0.00 Modify | 0.13004 | 0.13004 | 0.13004 | 0.0 | 5.10 Other | | 0.01098 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2815 ave 2815 max 2815 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: 64996 ave 64996 max 64996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64996 Ave neighs/atom = 16.249 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 252.862618132192, Press = 71.5678853449472 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 21 21 21 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) = 3.491 | 3.491 | 3.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 88.905082 88.905082 -42.420205 -42.420205 254.05767 254.05767 1124873.2 1124873.2 67.973108 67.973108 3000 119.93551 119.93551 -12.469658 -12.469658 256.14677 256.14677 5619753.3 5619753.3 21.939679 21.939679 Loop time of 1.08367 on 1 procs for 1000 steps with 4000 atoms Performance: 79.729 ns/day, 0.301 hours/ns, 922.793 timesteps/s, 3.691 Matom-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 | 0.61157 | 0.61157 | 0.61157 | 0.0 | 56.43 Neigh | 0.3285 | 0.3285 | 0.3285 | 0.0 | 30.31 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 1.36 Output | 3.7019e-05 | 3.7019e-05 | 3.7019e-05 | 0.0 | 0.00 Modify | 0.11795 | 0.11795 | 0.11795 | 0.0 | 10.88 Other | | 0.01086 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1450 ave 1450 max 1450 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 3.906 Neighbor list builds = 118 Dangerous builds = 0 flag: Temp = 252.865204082645, Press = 58.5526958692013 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 36 36 36 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) = 3.676 | 3.676 | 3.676 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 119.93551 119.93551 -12.469658 -12.469658 256.14677 256.14677 5619753.3 5619753.3 21.939679 21.939679 4000 126.62132 126.62132 -3.8098143 -3.8098143 252.32788 252.32788 30062352 30062352 4.4598268 4.4598268 Loop time of 0.69402 on 1 procs for 1000 steps with 4000 atoms Performance: 124.492 ns/day, 0.193 hours/ns, 1440.881 timesteps/s, 5.764 Matom-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 | 0.26622 | 0.26622 | 0.26622 | 0.0 | 38.36 Neigh | 0.28684 | 0.28684 | 0.28684 | 0.0 | 41.33 Comm | 0.012692 | 0.012692 | 0.012692 | 0.0 | 1.83 Output | 3.8392e-05 | 3.8392e-05 | 3.8392e-05 | 0.0 | 0.01 Modify | 0.11649 | 0.11649 | 0.11649 | 0.0 | 16.78 Other | | 0.01174 | | | 1.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 753 ave 753 max 753 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: 4198 ave 4198 max 4198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4198 Ave neighs/atom = 1.0495 Neighbor list builds = 204 Dangerous builds = 0 flag: Temp = 252.846598666981, Press = 43.2013827768036 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 62 62 62 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) = 4.555 | 4.555 | 4.555 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 126.62132 126.62132 -3.8098143 -3.8098143 252.32788 252.32788 30062352 30062352 4.4598268 4.4598268 5000 129.12394 129.12394 -1.0884768 -1.0884768 251.90474 251.90474 1.5663996e+08 1.5663996e+08 0.87726137 0.87726137 Loop time of 0.807394 on 1 procs for 1000 steps with 4000 atoms Performance: 107.011 ns/day, 0.224 hours/ns, 1238.553 timesteps/s, 4.954 Matom-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 | 0.17062 | 0.17062 | 0.17062 | 0.0 | 21.13 Neigh | 0.4937 | 0.4937 | 0.4937 | 0.0 | 61.15 Comm | 0.013406 | 0.013406 | 0.013406 | 0.0 | 1.66 Output | 3.8542e-05 | 3.8542e-05 | 3.8542e-05 | 0.0 | 0.00 Modify | 0.11655 | 0.11655 | 0.11655 | 0.0 | 14.44 Other | | 0.01308 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1144 Ave neighs/atom = 0.286 Neighbor list builds = 312 Dangerous builds = 0 ERROR: System volume 156639963.322226 A^3 has become larger than 144940209.626461 A^3. Aborting calculation. Total wall time: 0:00:10