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 = 5.2468697 5.2468697 5.2468697 Created orthogonal box = (0 0 0) to (52.468697 52.468697 52.468697) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (52.468697 52.468697 52.468697) create_atoms CPU = 0.001 seconds Initial system volume: 144444.444190373 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_398194508715_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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 7 7 7 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) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -218.32006 -218.32006 -349.17616 -349.17616 253.15 253.15 144444.44 144444.44 967.63645 967.63645 1000 34.375343 34.375343 -97.515831 -97.515831 255.15242 255.15242 432963.37 432963.37 86.477013 86.477013 Loop time of 26.8002 on 1 procs for 1000 steps with 4000 atoms Performance: 3.224 ns/day, 7.444 hours/ns, 37.313 timesteps/s, 149.253 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 | 25.205 | 25.205 | 25.205 | 0.0 | 94.05 Neigh | 1.4055 | 1.4055 | 1.4055 | 0.0 | 5.24 Comm | 0.045938 | 0.045938 | 0.045938 | 0.0 | 0.17 Output | 0.00029674 | 0.00029674 | 0.00029674 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.47 Other | | 0.01618 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 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: 809814 ave 809814 max 809814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809814 Ave neighs/atom = 202.4535 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 253.449942010249, Press = 85.6114895034011 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 9 9 9 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) = 9.521 | 9.521 | 9.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 34.375343 34.375343 -97.515831 -97.515831 255.15242 255.15242 432963.37 432963.37 86.477013 86.477013 2000 105.16266 105.16266 -27.857306 -27.857306 257.33615 257.33615 1579715.6 1579715.6 64.432966 64.432966 Loop time of 10.0551 on 1 procs for 1000 steps with 4000 atoms Performance: 8.593 ns/day, 2.793 hours/ns, 99.452 timesteps/s, 397.807 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 | 8.8916 | 8.8916 | 8.8916 | 0.0 | 88.43 Neigh | 0.98598 | 0.98598 | 0.98598 | 0.0 | 9.81 Comm | 0.032133 | 0.032133 | 0.032133 | 0.0 | 0.32 Output | 6.5342e-05 | 6.5342e-05 | 6.5342e-05 | 0.0 | 0.00 Modify | 0.13222 | 0.13222 | 0.13222 | 0.0 | 1.31 Other | | 0.01311 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4760 ave 4760 max 4760 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: 225786 ave 225786 max 225786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225786 Ave neighs/atom = 56.4465 Neighbor list builds = 70 Dangerous builds = 0 flag: Temp = 252.632474713645, Press = 81.8761613074537 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 14 14 14 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) = 7.22 | 7.22 | 7.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 105.16266 105.16266 -27.857306 -27.857306 257.33615 257.33615 1579715.6 1579715.6 64.432966 64.432966 3000 123.52509 123.52509 -7.5972733 -7.5972733 253.6651 253.6651 8288159.2 8288159.2 15.891937 15.891937 Loop time of 3.59821 on 1 procs for 1000 steps with 4000 atoms Performance: 24.012 ns/day, 1.000 hours/ns, 277.916 timesteps/s, 1.112 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 | 2.5008 | 2.5008 | 2.5008 | 0.0 | 69.50 Neigh | 0.91415 | 0.91415 | 0.91415 | 0.0 | 25.41 Comm | 0.025858 | 0.025858 | 0.025858 | 0.0 | 0.72 Output | 4.5756e-05 | 4.5756e-05 | 4.5756e-05 | 0.0 | 0.00 Modify | 0.14366 | 0.14366 | 0.14366 | 0.0 | 3.99 Other | | 0.01366 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2402 ave 2402 max 2402 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: 46190 ave 46190 max 46190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46190 Ave neighs/atom = 11.5475 Neighbor list builds = 137 Dangerous builds = 0 flag: Temp = 252.526927147847, Press = 59.6695402349142 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.506 | 6.506 | 6.506 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 123.52509 123.52509 -7.5972733 -7.5972733 253.6651 253.6651 8288159.2 8288159.2 15.891937 15.891937 4000 127.47428 127.47428 -2.0284582 -2.0284582 250.53183 250.53183 44337110 44337110 3.0543015 3.0543015 Loop time of 1.28904 on 1 procs for 1000 steps with 4000 atoms Performance: 67.027 ns/day, 0.358 hours/ns, 775.773 timesteps/s, 3.103 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 | 0.65409 | 0.65409 | 0.65409 | 0.0 | 50.74 Neigh | 0.48336 | 0.48336 | 0.48336 | 0.0 | 37.50 Comm | 0.01817 | 0.01817 | 0.01817 | 0.0 | 1.41 Output | 2.8924e-05 | 2.8924e-05 | 2.8924e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 9.42 Other | | 0.01192 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1234 ave 1234 max 1234 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: 10526 ave 10526 max 10526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10526 Ave neighs/atom = 2.6315 Neighbor list builds = 224 Dangerous builds = 0 flag: Temp = 252.715829248795, Press = 42.9186099801238 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, 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 : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.775 | 6.775 | 6.775 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 127.47428 127.47428 -2.0284582 -2.0284582 250.53183 250.53183 44337110 44337110 3.0543015 3.0543015 5000 130.11868 130.11868 -0.47561109 -0.47561109 252.64351 252.64351 2.2844932e+08 2.2844932e+08 0.60716925 0.60716925 Loop time of 0.938442 on 1 procs for 1000 steps with 4000 atoms Performance: 92.068 ns/day, 0.261 hours/ns, 1065.596 timesteps/s, 4.262 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 | 0.3089 | 0.3089 | 0.3089 | 0.0 | 32.92 Neigh | 0.47789 | 0.47789 | 0.47789 | 0.0 | 50.92 Comm | 0.018604 | 0.018604 | 0.018604 | 0.0 | 1.98 Output | 2.8734e-05 | 2.8734e-05 | 2.8734e-05 | 0.0 | 0.00 Modify | 0.11893 | 0.11893 | 0.11893 | 0.0 | 12.67 Other | | 0.01409 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 684 ave 684 max 684 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: 2492 ave 2492 max 2492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2492 Ave neighs/atom = 0.623 Neighbor list builds = 366 Dangerous builds = 0 ERROR: System volume 228449323.466012 A^3 has become larger than 144444444.190373 A^3. Aborting calculation. Total wall time: 0:00:43 8