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 = 5.2351865 5.2351865 5.2351865 Created orthogonal box = (0 0 0) to (52.351865 52.351865 52.351865) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (52.351865 52.351865 52.351865) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1122) WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 143481.684999044 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_946046425752_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 -210.40147 -210.40147 -341.25757 -341.25757 253.15 253.15 143481.68 143481.68 974.12929 974.12929 1000 41.875727 41.875727 -89.575219 -89.575219 254.30077 254.30077 430090.96 430090.96 89.306833 89.306833 Loop time of 7.05211 on 1 procs for 1000 steps with 4000 atoms Performance: 12.252 ns/day, 1.959 hours/ns, 141.802 timesteps/s, 567.206 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3823 | 6.3823 | 6.3823 | 0.0 | 90.50 Neigh | 0.49482 | 0.49482 | 0.49482 | 0.0 | 7.02 Comm | 0.026676 | 0.026676 | 0.026676 | 0.0 | 0.38 Output | 0.00012467 | 0.00012467 | 0.00012467 | 0.0 | 0.00 Modify | 0.13477 | 0.13477 | 0.13477 | 0.0 | 1.91 Other | | 0.01337 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 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: 163436 ave 163436 max 163436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163436 Ave neighs/atom = 40.859 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 254.226534233398, Press = 90.183855228364 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) = 3.846 | 3.846 | 3.846 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 41.875727 41.875727 -89.575219 -89.575219 254.30077 254.30077 430090.96 430090.96 89.306833 89.306833 2000 104.33267 104.33267 -26.162404 -26.162404 252.45157 252.45157 1639828.7 1639828.7 61.85788 61.85788 Loop time of 2.70265 on 1 procs for 1000 steps with 4000 atoms Performance: 31.969 ns/day, 0.751 hours/ns, 370.008 timesteps/s, 1.480 Matom-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 | 2.1351 | 2.1351 | 2.1351 | 0.0 | 79.00 Neigh | 0.41423 | 0.41423 | 0.41423 | 0.0 | 15.33 Comm | 0.018814 | 0.018814 | 0.018814 | 0.0 | 0.70 Output | 6.8979e-05 | 6.8979e-05 | 6.8979e-05 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 4.54 Other | | 0.0117 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2376 ave 2376 max 2376 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: 45088 ave 45088 max 45088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45088 Ave neighs/atom = 11.272 Neighbor list builds = 74 Dangerous builds = 0 flag: Temp = 252.869332973283, Press = 85.8477114881069 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 = 24 24 24 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) = 3.513 | 3.513 | 3.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 104.33267 104.33267 -26.162404 -26.162404 252.45157 252.45157 1639828.7 1639828.7 61.85788 61.85788 3000 123.84727 123.84727 -7.3788218 -7.3788218 253.86578 253.86578 8590030.9 8590030.9 15.108936 15.108936 Loop time of 1.1293 on 1 procs for 1000 steps with 4000 atoms Performance: 76.507 ns/day, 0.314 hours/ns, 885.502 timesteps/s, 3.542 Matom-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 | 0.6831 | 0.6831 | 0.6831 | 0.0 | 60.49 Neigh | 0.3015 | 0.3015 | 0.3015 | 0.0 | 26.70 Comm | 0.014305 | 0.014305 | 0.014305 | 0.0 | 1.27 Output | 6.1606e-05 | 6.1606e-05 | 6.1606e-05 | 0.0 | 0.01 Modify | 0.11934 | 0.11934 | 0.11934 | 0.0 | 10.57 Other | | 0.01099 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1245 ave 1245 max 1245 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: 10704 ave 10704 max 10704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10704 Ave neighs/atom = 2.676 Neighbor list builds = 138 Dangerous builds = 0 flag: Temp = 252.73535548242, Press = 61.2568886663093 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 = 41 41 41 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) = 3.783 | 3.783 | 3.783 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 123.84727 123.84727 -7.3788218 -7.3788218 253.86578 253.86578 8590030.9 8590030.9 15.108936 15.108936 4000 124.8467 124.8467 -2.053031 -2.053031 245.49614 245.49614 45700075 45700075 2.8970707 2.8970707 Loop time of 0.756576 on 1 procs for 1000 steps with 4000 atoms Performance: 114.199 ns/day, 0.210 hours/ns, 1321.744 timesteps/s, 5.287 Matom-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 | 0.30879 | 0.30879 | 0.30879 | 0.0 | 40.81 Neigh | 0.30384 | 0.30384 | 0.30384 | 0.0 | 40.16 Comm | 0.013154 | 0.013154 | 0.013154 | 0.0 | 1.74 Output | 6.6264e-05 | 6.6264e-05 | 6.6264e-05 | 0.0 | 0.01 Modify | 0.11836 | 0.11836 | 0.11836 | 0.0 | 15.64 Other | | 0.01237 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 670 ave 670 max 670 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: 2756 ave 2756 max 2756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2756 Ave neighs/atom = 0.689 Neighbor list builds = 227 Dangerous builds = 0 flag: Temp = 252.797005448185, Press = 43.9029743022279 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 = 71 71 71 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) = 5.082 | 5.082 | 5.082 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 124.8467 124.8467 -2.053031 -2.053031 245.49614 245.49614 45700075 45700075 2.8970707 2.8970707 5000 130.83337 130.83337 -0.47938892 -0.47938892 254.03344 254.03344 2.3445863e+08 2.3445863e+08 0.59471317 0.59471317 Loop time of 1.17203 on 1 procs for 1000 steps with 4000 atoms Performance: 73.718 ns/day, 0.326 hours/ns, 853.219 timesteps/s, 3.413 Matom-step/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22151 | 0.22151 | 0.22151 | 0.0 | 18.90 Neigh | 0.77717 | 0.77717 | 0.77717 | 0.0 | 66.31 Comm | 0.017895 | 0.017895 | 0.017895 | 0.0 | 1.53 Output | 8.0682e-05 | 8.0682e-05 | 8.0682e-05 | 0.0 | 0.01 Modify | 0.13875 | 0.13875 | 0.13875 | 0.0 | 11.84 Other | | 0.01663 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 386 ave 386 max 386 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: 716 ave 716 max 716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716 Ave neighs/atom = 0.179 Neighbor list builds = 368 Dangerous builds = 0 ERROR: System volume 234458633.306684 A^3 has become larger than 143481684.999044 A^3. Aborting calculation. Total wall time: 0:00:13 0:00:11