LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.526318 5.526318 5.526318 Created orthogonal box = (0 0 0) to (55.26318 55.26318 55.26318) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (55.26318 55.26318 55.26318) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296) Initial system volume: 168774.809224151 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: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_714124634215_000#item-citation - pair reaxff command: - fix qeq/reaxff command: The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 10 10 10 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 443 | 443 | 443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -308694.36 -13386.255 -312188.79 -13537.787 293.15 293.15 168774.81 168774.81 946.43814 958.97845 1000 -304809.7 -13217.799 -308402.38 -13373.593 301.39292 301.39292 169618.78 169618.78 -424.83822 -430.46732 Loop time of 419.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.605 hours/ns, 2.382 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.68 | 383.68 | 383.68 | 0.0 | 91.40 Neigh | 0.5876 | 0.5876 | 0.5876 | 0.0 | 0.14 Comm | 0.058815 | 0.058815 | 0.058815 | 0.0 | 0.01 Output | 0.00019552 | 0.00019552 | 0.00019552 | 0.0 | 0.00 Modify | 35.386 | 35.386 | 35.386 | 0.0 | 8.43 Other | | 0.06253 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421713 ave 421713 max 421713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421713 Ave neighs/atom = 105.42825 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -304809.7 -13217.799 -308402.38 -13373.593 301.39292 301.39292 169618.78 169618.78 -424.83822 -430.46732 2000 -305089.98 -13229.954 -308598.66 -13382.104 294.34548 294.34548 169546.11 169546.11 -389.85809 -395.02371 Loop time of 504.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.193 hours/ns, 1.981 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 459.93 | 459.93 | 459.93 | 0.0 | 91.13 Neigh | 1.0776 | 1.0776 | 1.0776 | 0.0 | 0.21 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.02 Output | 0.00011654 | 0.00011654 | 0.00011654 | 0.0 | 0.00 Modify | 43.527 | 43.527 | 43.527 | 0.0 | 8.62 Other | | 0.05063 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422515 ave 422515 max 422515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422515 Ave neighs/atom = 105.62875 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -305089.98 -13229.954 -308598.66 -13382.104 294.34548 294.34548 169546.11 169546.11 -389.85809 -395.02371 3000 -305102.45 -13230.494 -308630.44 -13383.482 295.96598 295.96598 169440.7 169440.7 409.88719 415.31819 Loop time of 400.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.271 hours/ns, 2.496 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 365.07 | 365.07 | 365.07 | 0.0 | 91.13 Neigh | 0.91003 | 0.91003 | 0.91003 | 0.0 | 0.23 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.03 Output | 0.00011033 | 0.00011033 | 0.00011033 | 0.0 | 0.00 Modify | 34.44 | 34.44 | 34.44 | 0.0 | 8.60 Other | | 0.04888 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422423 ave 422423 max 422423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422423 Ave neighs/atom = 105.60575 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -305102.45 -13230.494 -308630.44 -13383.482 295.96598 295.96598 169440.7 169440.7 409.88719 415.31819 4000 -305106.58 -13230.673 -308580.84 -13381.332 291.45913 291.45913 169453.03 169453.03 43.391242 43.966176 Loop time of 305.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.283 ns/day, 84.951 hours/ns, 3.270 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.89 | 278.89 | 278.89 | 0.0 | 91.19 Neigh | 0.6445 | 0.6445 | 0.6445 | 0.0 | 0.21 Comm | 0.10307 | 0.10307 | 0.10307 | 0.0 | 0.03 Output | 0.0001232 | 0.0001232 | 0.0001232 | 0.0 | 0.00 Modify | 26.148 | 26.148 | 26.148 | 0.0 | 8.55 Other | | 0.03642 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421929 ave 421929 max 421929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421929 Ave neighs/atom = 105.48225 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -305106.58 -13230.673 -308580.84 -13381.332 291.45913 291.45913 169453.03 169453.03 43.391242 43.966176 5000 -305114.1 -13231 -308647.76 -13384.234 296.44185 296.44185 169599.79 169599.79 -1070.3304 -1084.5123 Loop time of 306.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.282 ns/day, 85.093 hours/ns, 3.264 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.28 | 279.28 | 279.28 | 0.0 | 91.17 Neigh | 0.52961 | 0.52961 | 0.52961 | 0.0 | 0.17 Comm | 0.064557 | 0.064557 | 0.064557 | 0.0 | 0.02 Output | 7.6083e-05 | 7.6083e-05 | 7.6083e-05 | 0.0 | 0.00 Modify | 26.447 | 26.447 | 26.447 | 0.0 | 8.63 Other | | 0.01895 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421900 ave 421900 max 421900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421900 Ave neighs/atom = 105.475 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 291.112764930955, Press = -111.585291049292 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -305114.1 -13231 -308647.76 -13384.234 296.44185 296.44185 169599.79 169599.79 -1070.3304 -1084.5123 6000 -305106.82 -13230.684 -308593.84 -13381.895 292.52914 292.52914 169471.96 169471.96 67.852873 68.751924 Loop time of 219.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.965 hours/ns, 4.556 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.3 | 200.3 | 200.3 | 0.0 | 91.26 Neigh | 0.44858 | 0.44858 | 0.44858 | 0.0 | 0.20 Comm | 0.052541 | 0.052541 | 0.052541 | 0.0 | 0.02 Output | 8.2845e-05 | 8.2845e-05 | 8.2845e-05 | 0.0 | 0.00 Modify | 18.659 | 18.659 | 18.659 | 0.0 | 8.50 Other | | 0.01768 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422337 ave 422337 max 422337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422337 Ave neighs/atom = 105.58425 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.243618192365, Press = 4.97382877994473 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -305106.82 -13230.684 -308593.84 -13381.895 292.52914 292.52914 169471.96 169471.96 67.852873 68.751924 7000 -305066.38 -13228.93 -308583.29 -13381.438 295.03629 295.03629 169467.8 169467.8 393.5513 398.76586 Loop time of 178.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.710 hours/ns, 5.588 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.07 | 163.07 | 163.07 | 0.0 | 91.12 Neigh | 0.44362 | 0.44362 | 0.44362 | 0.0 | 0.25 Comm | 0.048496 | 0.048496 | 0.048496 | 0.0 | 0.03 Output | 6.9861e-05 | 6.9861e-05 | 6.9861e-05 | 0.0 | 0.00 Modify | 15.376 | 15.376 | 15.376 | 0.0 | 8.59 Other | | 0.01888 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422119 ave 422119 max 422119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422119 Ave neighs/atom = 105.52975 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.220486980107, Press = 1.63870333709351 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -305066.38 -13228.93 -308583.29 -13381.438 295.03629 295.03629 169467.8 169467.8 393.5513 398.76586 8000 -305069.55 -13229.068 -308574.56 -13381.059 294.03795 294.03795 169463.99 169463.99 131.20514 132.94361 Loop time of 172.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.500 ns/day, 47.968 hours/ns, 5.791 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.24 | 157.24 | 157.24 | 0.0 | 91.05 Neigh | 0.40001 | 0.40001 | 0.40001 | 0.0 | 0.23 Comm | 0.048526 | 0.048526 | 0.048526 | 0.0 | 0.03 Output | 7.9258e-05 | 7.9258e-05 | 7.9258e-05 | 0.0 | 0.00 Modify | 14.971 | 14.971 | 14.971 | 0.0 | 8.67 Other | | 0.02895 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422033 ave 422033 max 422033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422033 Ave neighs/atom = 105.50825 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.130313901869, Press = -1.84565930923965 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -305069.55 -13229.068 -308574.56 -13381.059 294.03795 294.03795 169463.99 169463.99 131.20514 132.94361 9000 -305062.09 -13228.744 -308591.1 -13381.777 296.05142 296.05142 169601.22 169601.22 -1107.4072 -1122.0803 Loop time of 164.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.525 ns/day, 45.740 hours/ns, 6.073 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.93 | 149.93 | 149.93 | 0.0 | 91.06 Neigh | 0.3768 | 0.3768 | 0.3768 | 0.0 | 0.23 Comm | 0.03876 | 0.03876 | 0.03876 | 0.0 | 0.02 Output | 8.2144e-05 | 8.2144e-05 | 8.2144e-05 | 0.0 | 0.00 Modify | 14.293 | 14.293 | 14.293 | 0.0 | 8.68 Other | | 0.01931 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421518 ave 421518 max 421518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421518 Ave neighs/atom = 105.3795 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 292.748767796578, Press = 5.83550632169278 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -305062.09 -13228.744 -308591.1 -13381.777 296.05142 296.05142 169601.22 169601.22 -1107.4072 -1122.0803 10000 -305079.11 -13229.482 -308521.4 -13378.754 288.77635 288.77635 169522.56 169522.56 88.583608 89.757341 Loop time of 166.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.518 ns/day, 46.339 hours/ns, 5.994 timesteps/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 | 151.89 | 151.89 | 151.89 | 0.0 | 91.05 Neigh | 0.38241 | 0.38241 | 0.38241 | 0.0 | 0.23 Comm | 0.039582 | 0.039582 | 0.039582 | 0.0 | 0.02 Output | 6.7015e-05 | 6.7015e-05 | 6.7015e-05 | 0.0 | 0.00 Modify | 14.493 | 14.493 | 14.493 | 0.0 | 8.69 Other | | 0.01933 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422322 ave 422322 max 422322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422322 Ave neighs/atom = 105.5805 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 292.482010465129, Press = 0.550405614620125 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -305079.11 -13229.482 -308521.4 -13378.754 288.77635 288.77635 169522.56 169522.56 88.583608 89.757341 11000 -305092.63 -13230.068 -308578.12 -13381.214 292.4005 292.4005 169499.64 169499.64 -177.97284 -180.33098 Loop time of 171.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.505 ns/day, 47.520 hours/ns, 5.845 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.85 | 155.85 | 155.85 | 0.0 | 91.10 Neigh | 0.42254 | 0.42254 | 0.42254 | 0.0 | 0.25 Comm | 0.039237 | 0.039237 | 0.039237 | 0.0 | 0.02 Output | 6.0303e-05 | 6.0303e-05 | 6.0303e-05 | 0.0 | 0.00 Modify | 14.739 | 14.739 | 14.739 | 0.0 | 8.62 Other | | 0.01931 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422203 ave 422203 max 422203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422203 Ave neighs/atom = 105.55075 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 292.945615399375, Press = -0.634728682136812 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -305092.63 -13230.068 -308578.12 -13381.214 292.4005 292.4005 169499.64 169499.64 -177.97284 -180.33098 12000 -305134.76 -13231.895 -308580.8 -13381.33 289.09141 289.09141 169352.18 169352.18 1216.055 1232.1677 Loop time of 149.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.605 hours/ns, 6.677 timesteps/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 | 136.51 | 136.51 | 136.51 | 0.0 | 91.14 Neigh | 0.33985 | 0.33985 | 0.33985 | 0.0 | 0.23 Comm | 0.036295 | 0.036295 | 0.036295 | 0.0 | 0.02 Output | 6.8148e-05 | 6.8148e-05 | 6.8148e-05 | 0.0 | 0.00 Modify | 12.869 | 12.869 | 12.869 | 0.0 | 8.59 Other | | 0.01791 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 421929 ave 421929 max 421929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421929 Ave neighs/atom = 105.48225 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 293.034681263758, Press = 1.38274023744403 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -305134.76 -13231.895 -308580.8 -13381.33 289.09141 289.09141 169352.18 169352.18 1216.055 1232.1677 13000 -305051.32 -13228.277 -308550.91 -13380.034 293.58313 293.58313 169450.65 169450.65 280.97259 284.69548 Loop time of 149.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.579 ns/day, 41.440 hours/ns, 6.703 timesteps/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 | 138.98 | 138.98 | 138.98 | 0.0 | 90.72 Neigh | 0.32392 | 0.32392 | 0.32392 | 0.0 | 0.21 Comm | 0.037809 | 0.037809 | 0.037809 | 0.0 | 0.02 Output | 7.6704e-05 | 7.6704e-05 | 7.6704e-05 | 0.0 | 0.00 Modify | 13.832 | 13.832 | 13.832 | 0.0 | 9.03 Other | | 0.01752 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423275 ave 423275 max 423275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423275 Ave neighs/atom = 105.81875 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.082972979578, Press = 0.578275864773503 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -305630.3 -13253.384 -308846.03 -13392.831 269.77037 269.77037 169353.24 169353.24 787.4805 797.91462 14000 -305572.35 -13250.871 -308857.89 -13393.346 275.62686 275.62686 169533.18 169533.18 -974.23197 -987.14054 Loop time of 145.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.595 ns/day, 40.362 hours/ns, 6.882 timesteps/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 | 132.14 | 132.14 | 132.14 | 0.0 | 90.94 Neigh | 0.30367 | 0.30367 | 0.30367 | 0.0 | 0.21 Comm | 0.034697 | 0.034697 | 0.034697 | 0.0 | 0.02 Output | 7.4679e-05 | 7.4679e-05 | 7.4679e-05 | 0.0 | 0.00 Modify | 12.807 | 12.807 | 12.807 | 0.0 | 8.81 Other | | 0.01649 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422354 ave 422354 max 422354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422354 Ave neighs/atom = 105.5885 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.241768020847, Press = 1.82240345395762 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -305572.35 -13250.871 -308857.89 -13393.346 275.62686 275.62686 169533.18 169533.18 -974.23197 -987.14054 15000 -305714.56 -13257.038 -308888.56 -13394.675 266.269 266.269 169467.35 169467.35 -432.76309 -438.4972 Loop time of 138.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.480 hours/ns, 7.219 timesteps/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 | 125.43 | 125.43 | 125.43 | 0.0 | 90.54 Neigh | 0.30247 | 0.30247 | 0.30247 | 0.0 | 0.22 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 0.02 Output | 0.00012972 | 0.00012972 | 0.00012972 | 0.0 | 0.00 Modify | 12.745 | 12.745 | 12.745 | 0.0 | 9.20 Other | | 0.01591 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423285 ave 423285 max 423285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423285 Ave neighs/atom = 105.82125 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.264697104265, Press = -0.466103970109548 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -305714.56 -13257.038 -308888.56 -13394.675 266.269 266.269 169467.35 169467.35 -432.76309 -438.4972 16000 -305580.54 -13251.226 -308827.38 -13392.023 272.37984 272.37984 169513.9 169513.9 -588.21655 -596.01042 Loop time of 138.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.624 ns/day, 38.439 hours/ns, 7.227 timesteps/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 | 125.25 | 125.25 | 125.25 | 0.0 | 90.51 Neigh | 0.341 | 0.341 | 0.341 | 0.0 | 0.25 Comm | 0.034314 | 0.034314 | 0.034314 | 0.0 | 0.02 Output | 9.0279e-05 | 9.0279e-05 | 9.0279e-05 | 0.0 | 0.00 Modify | 12.736 | 12.736 | 12.736 | 0.0 | 9.20 Other | | 0.01558 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422915 ave 422915 max 422915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422915 Ave neighs/atom = 105.72875 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.139450559998, Press = -0.325353136779812 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -305580.54 -13251.226 -308827.38 -13392.023 272.37984 272.37984 169513.9 169513.9 -588.21655 -596.01042 17000 -305688.76 -13255.919 -308880.94 -13394.345 267.79439 267.79439 169460.81 169460.81 -472.73519 -478.99893 Loop time of 138.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.383 hours/ns, 7.237 timesteps/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 | 125.08 | 125.08 | 125.08 | 0.0 | 90.52 Neigh | 0.34141 | 0.34141 | 0.34141 | 0.0 | 0.25 Comm | 0.034273 | 0.034273 | 0.034273 | 0.0 | 0.02 Output | 7.1123e-05 | 7.1123e-05 | 7.1123e-05 | 0.0 | 0.00 Modify | 12.706 | 12.706 | 12.706 | 0.0 | 9.20 Other | | 0.01573 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 423308 ave 423308 max 423308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423308 Ave neighs/atom = 105.827 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 273.086457718933, Press = 0.947866903202 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -305688.76 -13255.919 -308880.94 -13394.345 267.79439 267.79439 169460.81 169460.81 -472.73519 -478.99893 18000 -305566.9 -13250.635 -308874.2 -13394.053 277.45156 277.45156 169481.61 169481.61 -496.50215 -503.0808 Loop time of 138.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.395 hours/ns, 7.235 timesteps/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 | 125.12 | 125.12 | 125.12 | 0.0 | 90.52 Neigh | 0.34096 | 0.34096 | 0.34096 | 0.0 | 0.25 Comm | 0.034243 | 0.034243 | 0.034243 | 0.0 | 0.02 Output | 7.0612e-05 | 7.0612e-05 | 7.0612e-05 | 0.0 | 0.00 Modify | 12.708 | 12.708 | 12.708 | 0.0 | 9.19 Other | | 0.01571 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422930 ave 422930 max 422930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422930 Ave neighs/atom = 105.7325 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 272.983470701928, Press = 0.469713099065149 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -305566.9 -13250.635 -308874.2 -13394.053 277.45156 277.45156 169481.61 169481.61 -496.50215 -503.0808 19000 -305549.21 -13249.868 -308906.66 -13395.461 281.65973 281.65973 169215.8 169215.8 1357.9172 1375.9096 Loop time of 138.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.394 hours/ns, 7.235 timesteps/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 | 125.16 | 125.16 | 125.16 | 0.0 | 90.55 Neigh | 0.3027 | 0.3027 | 0.3027 | 0.0 | 0.22 Comm | 0.033558 | 0.033558 | 0.033558 | 0.0 | 0.02 Output | 7.9909e-05 | 7.9909e-05 | 7.9909e-05 | 0.0 | 0.00 Modify | 12.709 | 12.709 | 12.709 | 0.0 | 9.20 Other | | 0.01511 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422820 ave 422820 max 422820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422820 Ave neighs/atom = 105.705 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.946743353734, Press = 0.487815883262668 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -305549.21 -13249.868 -308906.66 -13395.461 281.65973 281.65973 169215.8 169215.8 1357.9172 1375.9096 20000 -305668.53 -13255.042 -308860.24 -13393.448 267.75497 267.75497 169272.86 169272.86 979.37608 992.35281 Loop time of 138.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.397 hours/ns, 7.234 timesteps/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 | 125.14 | 125.14 | 125.14 | 0.0 | 90.53 Neigh | 0.3406 | 0.3406 | 0.3406 | 0.0 | 0.25 Comm | 0.033759 | 0.033759 | 0.033759 | 0.0 | 0.02 Output | 7.9759e-05 | 7.9759e-05 | 7.9759e-05 | 0.0 | 0.00 Modify | 12.698 | 12.698 | 12.698 | 0.0 | 9.19 Other | | 0.01508 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422894 ave 422894 max 422894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422894 Ave neighs/atom = 105.7235 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 272.925119574177, Press = 0.922374452440203 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -305668.53 -13255.042 -308860.24 -13393.448 267.75497 267.75497 169272.86 169272.86 979.37608 992.35281 21000 -305677.68 -13255.438 -308953.53 -13397.493 274.8139 274.8139 169433.37 169433.37 -220.93324 -223.86061 Loop time of 138.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.407 hours/ns, 7.232 timesteps/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 | 125.13 | 125.13 | 125.13 | 0.0 | 90.50 Neigh | 0.34055 | 0.34055 | 0.34055 | 0.0 | 0.25 Comm | 0.033809 | 0.033809 | 0.033809 | 0.0 | 0.02 Output | 5.1246e-05 | 5.1246e-05 | 5.1246e-05 | 0.0 | 0.00 Modify | 12.744 | 12.744 | 12.744 | 0.0 | 9.22 Other | | 0.01443 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422989 ave 422989 max 422989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422989 Ave neighs/atom = 105.74725 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 272.970659599516, Press = -0.244099170534334 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -305677.68 -13255.438 -308953.53 -13397.493 274.8139 274.8139 169433.37 169433.37 -220.93324 -223.86061 22000 -305579.39 -13251.177 -308868.3 -13393.797 275.90867 275.90867 169432.95 169432.95 -382.51498 -387.58331 Loop time of 138.176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.382 hours/ns, 7.237 timesteps/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 | 125.1 | 125.1 | 125.1 | 0.0 | 90.54 Neigh | 0.30248 | 0.30248 | 0.30248 | 0.0 | 0.22 Comm | 0.033454 | 0.033454 | 0.033454 | 0.0 | 0.02 Output | 7.964e-05 | 7.964e-05 | 7.964e-05 | 0.0 | 0.00 Modify | 12.724 | 12.724 | 12.724 | 0.0 | 9.21 Other | | 0.01451 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422962 ave 422962 max 422962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422962 Ave neighs/atom = 105.7405 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 272.988935275068, Press = 0.498182629246049 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -305579.39 -13251.177 -308868.3 -13393.797 275.90867 275.90867 169432.95 169432.95 -382.51498 -387.58331 23000 -305493.11 -13247.435 -308783.07 -13390.101 275.99685 275.99685 169520.1 169520.1 -159.58223 -161.69669 Loop time of 138.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.352 hours/ns, 7.243 timesteps/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 | 125.02 | 125.02 | 125.02 | 0.0 | 90.55 Neigh | 0.30276 | 0.30276 | 0.30276 | 0.0 | 0.22 Comm | 0.033104 | 0.033104 | 0.033104 | 0.0 | 0.02 Output | 6.4571e-05 | 6.4571e-05 | 6.4571e-05 | 0.0 | 0.00 Modify | 12.696 | 12.696 | 12.696 | 0.0 | 9.20 Other | | 0.01444 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 422821 ave 422821 max 422821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422821 Ave neighs/atom = 105.70525 Neighbor list builds = 8 Dangerous builds = 0 169421.693029889 LAMMPS calculation completed