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. Lattice spacing in x,y,z = 6.3035111 6.3035111 6.3035111 Created orthogonal box = (0 0 0) to (63.035111 63.035111 63.035111) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (63.035111 63.035111 63.035111) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 250465.295928465 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/MO_316045643888_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 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -25412.001 -25412.001 -25756.462 -25756.462 333.15 333.15 250465.3 250465.3 1468.9651 1468.9651 1000 -25031.022 -25031.022 -25404.48 -25404.48 361.19534 361.19534 254025.81 254025.81 -360.44427 -360.44427 Loop time of 17.6364 on 1 procs for 1000 steps with 8000 atoms Performance: 4.899 ns/day, 4.899 hours/ns, 56.701 timesteps/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 | 17.353 | 17.353 | 17.353 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02693 | 0.02693 | 0.02693 | 0.0 | 0.15 Output | 0.00017874 | 0.00017874 | 0.00017874 | 0.0 | 0.00 Modify | 0.23592 | 0.23592 | 0.23592 | 0.0 | 1.34 Other | | 0.01991 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -25031.022 -25031.022 -25404.48 -25404.48 361.19534 361.19534 254025.81 254025.81 -360.44427 -360.44427 2000 -25069.342 -25069.342 -25396.918 -25396.918 316.81867 316.81867 253837.73 253837.73 -109.27894 -109.27894 Loop time of 21.7207 on 1 procs for 1000 steps with 8000 atoms Performance: 3.978 ns/day, 6.034 hours/ns, 46.039 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 | 21.441 | 21.441 | 21.441 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 0.12 Output | 8.3167e-05 | 8.3167e-05 | 8.3167e-05 | 0.0 | 0.00 Modify | 0.23356 | 0.23356 | 0.23356 | 0.0 | 1.08 Other | | 0.01882 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288708 ave 288708 max 288708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288708 Ave neighs/atom = 36.0885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -25069.342 -25069.342 -25396.918 -25396.918 316.81867 316.81867 253837.73 253837.73 -109.27894 -109.27894 3000 -25052.344 -25052.344 -25399.978 -25399.978 336.21879 336.21879 253862.27 253862.27 8.9502103 8.9502103 Loop time of 21.7684 on 1 procs for 1000 steps with 8000 atoms Performance: 3.969 ns/day, 6.047 hours/ns, 45.938 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 | 21.489 | 21.489 | 21.489 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 0.12 Output | 7.2757e-05 | 7.2757e-05 | 7.2757e-05 | 0.0 | 0.00 Modify | 0.23351 | 0.23351 | 0.23351 | 0.0 | 1.07 Other | | 0.0187 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 289092 ave 289092 max 289092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289092 Ave neighs/atom = 36.1365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -25052.344 -25052.344 -25399.978 -25399.978 336.21879 336.21879 253862.27 253862.27 8.9502103 8.9502103 4000 -25062.338 -25062.338 -25393.603 -25393.603 320.38754 320.38754 253632.41 253632.41 383.15077 383.15077 Loop time of 21.763 on 1 procs for 1000 steps with 8000 atoms Performance: 3.970 ns/day, 6.045 hours/ns, 45.950 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 | 21.483 | 21.483 | 21.483 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 0.12 Output | 5.9823e-05 | 5.9823e-05 | 5.9823e-05 | 0.0 | 0.00 Modify | 0.23361 | 0.23361 | 0.23361 | 0.0 | 1.07 Other | | 0.01892 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288874 ave 288874 max 288874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288874 Ave neighs/atom = 36.10925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -25062.338 -25062.338 -25393.603 -25393.603 320.38754 320.38754 253632.41 253632.41 383.15077 383.15077 5000 -25056.876 -25056.876 -25406.598 -25406.598 338.23812 338.23812 253877.98 253877.98 -152.73612 -152.73612 Loop time of 21.8203 on 1 procs for 1000 steps with 8000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.829 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 | 21.54 | 21.54 | 21.54 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026821 | 0.026821 | 0.026821 | 0.0 | 0.12 Output | 5.4402e-05 | 5.4402e-05 | 5.4402e-05 | 0.0 | 0.00 Modify | 0.2343 | 0.2343 | 0.2343 | 0.0 | 1.07 Other | | 0.0188 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 289416 ave 289416 max 289416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289416 Ave neighs/atom = 36.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.722494200466, Press = -250.950990511987 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -25056.876 -25056.876 -25406.598 -25406.598 338.23812 338.23812 253877.98 253877.98 -152.73612 -152.73612 6000 -25058.464 -25058.464 -25401.965 -25401.965 332.22147 332.22147 254010.7 254010.7 -326.28362 -326.28362 Loop time of 21.7227 on 1 procs for 1000 steps with 8000 atoms Performance: 3.977 ns/day, 6.034 hours/ns, 46.035 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 | 21.437 | 21.437 | 21.437 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02682 | 0.02682 | 0.02682 | 0.0 | 0.12 Output | 6.6987e-05 | 6.6987e-05 | 6.6987e-05 | 0.0 | 0.00 Modify | 0.24023 | 0.24023 | 0.24023 | 0.0 | 1.11 Other | | 0.01885 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288526 ave 288526 max 288526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288526 Ave neighs/atom = 36.06575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.140488831846, Press = -7.08259993511425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -25058.464 -25058.464 -25401.965 -25401.965 332.22147 332.22147 254010.7 254010.7 -326.28362 -326.28362 7000 -25055.867 -25055.867 -25395.353 -25395.353 328.33807 328.33807 253644 253644 334.20867 334.20867 Loop time of 21.7578 on 1 procs for 1000 steps with 8000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.960 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 | 21.472 | 21.472 | 21.472 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026792 | 0.026792 | 0.026792 | 0.0 | 0.12 Output | 4.765e-05 | 4.765e-05 | 4.765e-05 | 0.0 | 0.00 Modify | 0.24025 | 0.24025 | 0.24025 | 0.0 | 1.10 Other | | 0.01875 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288350 ave 288350 max 288350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288350 Ave neighs/atom = 36.04375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028655542115, Press = 3.74521456336362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -25055.867 -25055.867 -25395.353 -25395.353 328.33807 328.33807 253644 253644 334.20867 334.20867 8000 -25060.309 -25060.309 -25408.807 -25408.807 337.05464 337.05464 253565.99 253565.99 396.78448 396.78448 Loop time of 21.8495 on 1 procs for 1000 steps with 8000 atoms Performance: 3.954 ns/day, 6.069 hours/ns, 45.768 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 | 21.563 | 21.563 | 21.563 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026804 | 0.026804 | 0.026804 | 0.0 | 0.12 Output | 5.3531e-05 | 5.3531e-05 | 5.3531e-05 | 0.0 | 0.00 Modify | 0.2404 | 0.2404 | 0.2404 | 0.0 | 1.10 Other | | 0.01881 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 289712 ave 289712 max 289712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289712 Ave neighs/atom = 36.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134588580925, Press = -5.94967617541986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -25060.309 -25060.309 -25408.807 -25408.807 337.05464 337.05464 253565.99 253565.99 396.78448 396.78448 9000 -25053.772 -25053.772 -25401.851 -25401.851 336.64931 336.64931 253930.28 253930.28 -165.86839 -165.86839 Loop time of 21.7812 on 1 procs for 1000 steps with 8000 atoms Performance: 3.967 ns/day, 6.050 hours/ns, 45.911 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 | 21.495 | 21.495 | 21.495 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026957 | 0.026957 | 0.026957 | 0.0 | 0.12 Output | 6.2819e-05 | 6.2819e-05 | 6.2819e-05 | 0.0 | 0.00 Modify | 0.24019 | 0.24019 | 0.24019 | 0.0 | 1.10 Other | | 0.01882 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 289038 ave 289038 max 289038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289038 Ave neighs/atom = 36.12975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.325549643918, Press = -5.64882411791886 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -25053.772 -25053.772 -25401.851 -25401.851 336.64931 336.64931 253930.28 253930.28 -165.86839 -165.86839 10000 -25053.81 -25053.81 -25408.031 -25408.031 342.58928 342.58928 254012.58 254012.58 -333.64879 -333.64879 Loop time of 21.7298 on 1 procs for 1000 steps with 8000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.020 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 | 21.444 | 21.444 | 21.444 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026758 | 0.026758 | 0.026758 | 0.0 | 0.12 Output | 5.3742e-05 | 5.3742e-05 | 5.3742e-05 | 0.0 | 0.00 Modify | 0.24029 | 0.24029 | 0.24029 | 0.0 | 1.11 Other | | 0.01874 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288490 ave 288490 max 288490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288490 Ave neighs/atom = 36.06125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.150445788594, Press = -1.81068129351748 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -25053.81 -25053.81 -25408.031 -25408.031 342.58928 342.58928 254012.58 254012.58 -333.64879 -333.64879 11000 -25057.606 -25057.606 -25398.768 -25398.768 329.9585 329.9585 253804.28 253804.28 70.176072 70.176072 Loop time of 21.7523 on 1 procs for 1000 steps with 8000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.972 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 | 21.466 | 21.466 | 21.466 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026851 | 0.026851 | 0.026851 | 0.0 | 0.12 Output | 5.8721e-05 | 5.8721e-05 | 5.8721e-05 | 0.0 | 0.00 Modify | 0.2404 | 0.2404 | 0.2404 | 0.0 | 1.11 Other | | 0.01878 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287972 ave 287972 max 287972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287972 Ave neighs/atom = 35.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.155604219864, Press = -1.32173983409564 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -25057.606 -25057.606 -25398.768 -25398.768 329.9585 329.9585 253804.28 253804.28 70.176072 70.176072 12000 -25061.377 -25061.377 -25398.856 -25398.856 326.39777 326.39777 253804.29 253804.29 49.093662 49.093662 Loop time of 21.7964 on 1 procs for 1000 steps with 8000 atoms Performance: 3.964 ns/day, 6.055 hours/ns, 45.879 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 | 21.51 | 21.51 | 21.51 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027017 | 0.027017 | 0.027017 | 0.0 | 0.12 Output | 4.9373e-05 | 4.9373e-05 | 4.9373e-05 | 0.0 | 0.00 Modify | 0.24021 | 0.24021 | 0.24021 | 0.0 | 1.10 Other | | 0.01872 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288894 ave 288894 max 288894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288894 Ave neighs/atom = 36.11175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.273780605508, Press = -1.5008854121977 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -25061.377 -25061.377 -25398.856 -25398.856 326.39777 326.39777 253804.29 253804.29 49.093662 49.093662 13000 -25058.465 -25058.465 -25404.855 -25404.855 335.01635 335.01635 253825.8 253825.8 -11.904924 -11.904924 Loop time of 21.7727 on 1 procs for 1000 steps with 8000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.929 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 | 21.487 | 21.487 | 21.487 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 0.12 Output | 4.9634e-05 | 4.9634e-05 | 4.9634e-05 | 0.0 | 0.00 Modify | 0.24039 | 0.24039 | 0.24039 | 0.0 | 1.10 Other | | 0.01872 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 289146 ave 289146 max 289146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289146 Ave neighs/atom = 36.14325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.354338912433, Press = -0.613711371425355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -25058.465 -25058.465 -25404.855 -25404.855 335.01635 335.01635 253825.8 253825.8 -11.904924 -11.904924 14000 -25059.571 -25059.571 -25403.07 -25403.07 332.21884 332.21884 253715.22 253715.22 224.99707 224.99707 Loop time of 21.7663 on 1 procs for 1000 steps with 8000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.943 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 | 21.48 | 21.48 | 21.48 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026857 | 0.026857 | 0.026857 | 0.0 | 0.12 Output | 6.5454e-05 | 6.5454e-05 | 6.5454e-05 | 0.0 | 0.00 Modify | 0.24038 | 0.24038 | 0.24038 | 0.0 | 1.10 Other | | 0.01883 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288736 ave 288736 max 288736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288736 Ave neighs/atom = 36.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415350942017, Press = -1.43264133318373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -25059.571 -25059.571 -25403.07 -25403.07 332.21884 332.21884 253715.22 253715.22 224.99707 224.99707 15000 -25056.463 -25056.463 -25408.708 -25408.708 340.67798 340.67798 253892.81 253892.81 -90.80382 -90.80382 Loop time of 21.7505 on 1 procs for 1000 steps with 8000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.976 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 | 21.465 | 21.465 | 21.465 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026927 | 0.026927 | 0.026927 | 0.0 | 0.12 Output | 4.8772e-05 | 4.8772e-05 | 4.8772e-05 | 0.0 | 0.00 Modify | 0.23988 | 0.23988 | 0.23988 | 0.0 | 1.10 Other | | 0.01875 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288868 ave 288868 max 288868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288868 Ave neighs/atom = 36.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415013775481, Press = -1.92818177168546 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -25056.463 -25056.463 -25408.708 -25408.708 340.67798 340.67798 253892.81 253892.81 -90.80382 -90.80382 16000 -25060.79 -25060.79 -25405.281 -25405.281 333.17829 333.17829 253899.85 253899.85 -82.656152 -82.656152 Loop time of 21.7112 on 1 procs for 1000 steps with 8000 atoms Performance: 3.980 ns/day, 6.031 hours/ns, 46.059 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 | 21.425 | 21.425 | 21.425 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02684 | 0.02684 | 0.02684 | 0.0 | 0.12 Output | 4.8632e-05 | 4.8632e-05 | 4.8632e-05 | 0.0 | 0.00 Modify | 0.24017 | 0.24017 | 0.24017 | 0.0 | 1.11 Other | | 0.0187 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288184 ave 288184 max 288184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288184 Ave neighs/atom = 36.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353032953303, Press = 0.0874196172968672 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -25060.79 -25060.79 -25405.281 -25405.281 333.17829 333.17829 253899.85 253899.85 -82.656152 -82.656152 17000 -25061.198 -25061.198 -25403.629 -25403.629 331.18636 331.18636 253471.95 253471.95 605.28981 605.28981 Loop time of 21.7567 on 1 procs for 1000 steps with 8000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.963 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 | 21.471 | 21.471 | 21.471 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026797 | 0.026797 | 0.026797 | 0.0 | 0.12 Output | 6.2127e-05 | 6.2127e-05 | 6.2127e-05 | 0.0 | 0.00 Modify | 0.24027 | 0.24027 | 0.24027 | 0.0 | 1.10 Other | | 0.01874 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288544 ave 288544 max 288544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288544 Ave neighs/atom = 36.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.319991383591, Press = -0.903637081231716 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -25061.198 -25061.198 -25403.629 -25403.629 331.18636 331.18636 253471.95 253471.95 605.28981 605.28981 18000 -25061.061 -25061.061 -25404.247 -25404.247 331.91681 331.91681 253922.04 253922.04 -173.94509 -173.94509 Loop time of 21.7744 on 1 procs for 1000 steps with 8000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.925 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 | 21.488 | 21.488 | 21.488 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026965 | 0.026965 | 0.026965 | 0.0 | 0.12 Output | 5.4332e-05 | 5.4332e-05 | 5.4332e-05 | 0.0 | 0.00 Modify | 0.24033 | 0.24033 | 0.24033 | 0.0 | 1.10 Other | | 0.01876 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 289190 ave 289190 max 289190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289190 Ave neighs/atom = 36.14875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31283528306, Press = -2.16763242191613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -25061.061 -25061.061 -25404.247 -25404.247 331.91681 331.91681 253922.04 253922.04 -173.94509 -173.94509 19000 -25055.785 -25055.785 -25407.367 -25407.367 340.03729 340.03729 254075.69 254075.69 -404.55518 -404.55518 Loop time of 21.7485 on 1 procs for 1000 steps with 8000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.980 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 | 21.462 | 21.462 | 21.462 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02686 | 0.02686 | 0.02686 | 0.0 | 0.12 Output | 4.9684e-05 | 4.9684e-05 | 4.9684e-05 | 0.0 | 0.00 Modify | 0.24046 | 0.24046 | 0.24046 | 0.0 | 1.11 Other | | 0.01869 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288464 ave 288464 max 288464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288464 Ave neighs/atom = 36.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274549833583, Press = -0.508406374518369 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -25055.785 -25055.785 -25407.367 -25407.367 340.03729 340.03729 254075.69 254075.69 -404.55518 -404.55518 20000 -25056.518 -25056.518 -25399.085 -25399.085 331.31881 331.31881 253718.85 253718.85 205.06883 205.06883 Loop time of 21.7475 on 1 procs for 1000 steps with 8000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.982 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 | 21.461 | 21.461 | 21.461 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027089 | 0.027089 | 0.027089 | 0.0 | 0.12 Output | 6.1065e-05 | 6.1065e-05 | 6.1065e-05 | 0.0 | 0.00 Modify | 0.24019 | 0.24019 | 0.24019 | 0.0 | 1.10 Other | | 0.01871 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 288060 ave 288060 max 288060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288060 Ave neighs/atom = 36.0075 Neighbor list builds = 0 Dangerous builds = 0 253831.201234042 LAMMPS calculation completed erated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -25139.12 -25139.12 -25444.668 -25444.668 295.51529 295.51529 253701.69 253701.69 -475.77633 -475.77633 21000 -25151.72 -25151.72 -25447.626 -25447.626 286.18944 286.18944 253563.92 253563.92 -283.67538 -283.67538 Loop time of 21.6231 on 1 procs for 1000 steps with 8000 atoms Performance: 3.996 ns/day, 6.006 hours/ns, 46.247 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 | 21.336 | 21.336 | 21.336 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 0.12 Output | 6.2468e-05 | 6.2468e-05 | 6.2468e-05 | 0.0 | 0.00 Modify | 0.24091 | 0.24091 | 0.24091 | 0.0 | 1.11 Other | | 0.01904 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 287612 ave 287612 max 287612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287612 Ave neighs/atom = 35.9515 Neighbor list builds = 0 Dangerous builds = 0 253411.89238808 LAMMPS calculation completed