LAMMPS (30 Jul 2021) 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 = 3.8890873 3.8890873 3.8890873 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58822.4450444068 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_924736622203_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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15509.144 -15509.144 -15640 -15640 253.15 253.15 58822.445 58822.445 2376.1322 2376.1322 1000 -15378.534 -15378.534 -15507.752 -15507.752 249.98121 249.98121 59512.247 59512.247 -1434.2833 -1434.2833 Loop time of 203.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.447 hours/ns, 4.921 timesteps/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 | 202.17 | 202.17 | 202.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16678 | 0.16678 | 0.16678 | 0.0 | 0.08 Output | 0.00022714 | 0.00022714 | 0.00022714 | 0.0 | 0.00 Modify | 0.76799 | 0.76799 | 0.76799 | 0.0 | 0.38 Other | | 0.104 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15378.534 -15378.534 -15507.752 -15507.752 249.98121 249.98121 59512.247 59512.247 -1434.2833 -1434.2833 2000 -15381.663 -15381.663 -15512.953 -15512.953 253.98888 253.98888 59442.732 59442.732 165.41886 165.41886 Loop time of 212.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.140 hours/ns, 4.697 timesteps/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 | 211.88 | 211.88 | 211.88 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16083 | 0.16083 | 0.16083 | 0.0 | 0.08 Output | 0.00023753 | 0.00023753 | 0.00023753 | 0.0 | 0.00 Modify | 0.75631 | 0.75631 | 0.75631 | 0.0 | 0.36 Other | | 0.104 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15381.663 -15381.663 -15512.953 -15512.953 253.98888 253.98888 59442.732 59442.732 165.41886 165.41886 3000 -15384.52 -15384.52 -15513.108 -15513.108 248.76219 248.76219 59489.607 59489.607 -1289.9538 -1289.9538 Loop time of 192.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.465 hours/ns, 5.196 timesteps/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 | 191.57 | 191.57 | 191.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14679 | 0.14679 | 0.14679 | 0.0 | 0.08 Output | 0.00027523 | 0.00027523 | 0.00027523 | 0.0 | 0.00 Modify | 0.65769 | 0.65769 | 0.65769 | 0.0 | 0.34 Other | | 0.09768 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15384.52 -15384.52 -15513.108 -15513.108 248.76219 248.76219 59489.607 59489.607 -1289.9538 -1289.9538 4000 -15378.007 -15378.007 -15509.872 -15509.872 255.10329 255.10329 59500.739 59500.739 -1085.7569 -1085.7569 Loop time of 223.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.211 hours/ns, 4.465 timesteps/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 | 222.88 | 222.88 | 222.88 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.07 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.80694 | 0.80694 | 0.80694 | 0.0 | 0.36 Other | | 0.1085 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15378.007 -15378.007 -15509.872 -15509.872 255.10329 255.10329 59500.739 59500.739 -1085.7569 -1085.7569 5000 -15384.743 -15384.743 -15517.017 -15517.017 255.89225 255.89225 59421.115 59421.115 428.84121 428.84121 Loop time of 221.137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.427 hours/ns, 4.522 timesteps/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 | 220.07 | 220.07 | 220.07 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.07 Output | 0.00018253 | 0.00018253 | 0.00018253 | 0.0 | 0.00 Modify | 0.7982 | 0.7982 | 0.7982 | 0.0 | 0.36 Other | | 0.1079 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 246.820191759198, Press = -722.441080585822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15384.743 -15384.743 -15517.017 -15517.017 255.89225 255.89225 59421.115 59421.115 428.84121 428.84121 6000 -15380.51 -15380.51 -15511.542 -15511.542 253.48905 253.48905 59433.587 59433.587 831.19845 831.19845 Loop time of 205.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.023 hours/ns, 4.871 timesteps/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 | 204.28 | 204.28 | 204.28 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.08 Output | 0.00018145 | 0.00018145 | 0.00018145 | 0.0 | 0.00 Modify | 0.74106 | 0.74106 | 0.74106 | 0.0 | 0.36 Other | | 0.101 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.019683564202, Press = -12.2708041131425 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15380.51 -15380.51 -15511.542 -15511.542 253.48905 253.48905 59433.587 59433.587 831.19845 831.19845 7000 -15382.705 -15382.705 -15514.061 -15514.061 254.11862 254.11862 59427.399 59427.399 667.86056 667.86056 Loop time of 215.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.731 hours/ns, 4.651 timesteps/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 | 213.97 | 213.97 | 213.97 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.08 Output | 0.00018252 | 0.00018252 | 0.00018252 | 0.0 | 0.00 Modify | 0.79115 | 0.79115 | 0.79115 | 0.0 | 0.37 Other | | 0.1055 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9433741295, Press = -16.0180155866916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15382.705 -15382.705 -15514.061 -15514.061 254.11862 254.11862 59427.399 59427.399 667.86056 667.86056 8000 -15386.227 -15386.227 -15518.017 -15518.017 254.95652 254.95652 59454.363 59454.363 -680.23638 -680.23638 Loop time of 218.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.737 hours/ns, 4.573 timesteps/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 | 217.57 | 217.57 | 217.57 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16286 | 0.16286 | 0.16286 | 0.0 | 0.07 Output | 0.00021902 | 0.00021902 | 0.00021902 | 0.0 | 0.00 Modify | 0.80809 | 0.80809 | 0.80809 | 0.0 | 0.37 Other | | 0.1063 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.095234693694, Press = -15.6473248202426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15386.227 -15386.227 -15518.017 -15518.017 254.95652 254.95652 59454.363 59454.363 -680.23638 -680.23638 9000 -15381.042 -15381.042 -15512.62 -15512.62 254.54613 254.54613 59503.143 59503.143 -1604.0418 -1604.0418 Loop time of 221.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.423 hours/ns, 4.522 timesteps/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 | 220.03 | 220.03 | 220.03 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16467 | 0.16467 | 0.16467 | 0.0 | 0.07 Output | 0.00027617 | 0.00027617 | 0.00027617 | 0.0 | 0.00 Modify | 0.82513 | 0.82513 | 0.82513 | 0.0 | 0.37 Other | | 0.1072 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312022.0 ave 312022 max 312022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312022 Ave neighs/atom = 78.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.727452157343, Press = -7.69438836622271 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15381.042 -15381.042 -15512.62 -15512.62 254.54613 254.54613 59503.143 59503.143 -1604.0418 -1604.0418 10000 -15385.18 -15385.18 -15513.093 -15513.093 247.45678 247.45678 59476.16 59476.16 -805.37094 -805.37094 Loop time of 208.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.854 hours/ns, 4.801 timesteps/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 | 207.25 | 207.25 | 207.25 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15641 | 0.15641 | 0.15641 | 0.0 | 0.08 Output | 0.00024802 | 0.00024802 | 0.00024802 | 0.0 | 0.00 Modify | 0.76166 | 0.76166 | 0.76166 | 0.0 | 0.37 Other | | 0.102 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312012.0 ave 312012 max 312012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312012 Ave neighs/atom = 78.003000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.806788329513, Press = -1.41422003036464 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15385.18 -15385.18 -15513.093 -15513.093 247.45678 247.45678 59476.16 59476.16 -805.37094 -805.37094 11000 -15378.093 -15378.093 -15510.986 -15510.986 257.09011 257.09011 59417.965 59417.965 1438.2944 1438.2944 Loop time of 212.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.979 hours/ns, 4.710 timesteps/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 | 211.29 | 211.29 | 211.29 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.08 Output | 0.00022785 | 0.00022785 | 0.00022785 | 0.0 | 0.00 Modify | 0.7737 | 0.7737 | 0.7737 | 0.0 | 0.36 Other | | 0.1046 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.649957407557, Press = 0.313534009140655 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15378.093 -15378.093 -15510.986 -15510.986 257.09011 257.09011 59417.965 59417.965 1438.2944 1438.2944 12000 -15383.761 -15383.761 -15513.217 -15513.217 250.44314 250.44314 59417.204 59417.204 1063.7962 1063.7962 Loop time of 223.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.127 hours/ns, 4.471 timesteps/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 | 222.55 | 222.55 | 222.55 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16479 | 0.16479 | 0.16479 | 0.0 | 0.07 Output | 0.00023633 | 0.00023633 | 0.00023633 | 0.0 | 0.00 Modify | 0.83136 | 0.83136 | 0.83136 | 0.0 | 0.37 Other | | 0.1081 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829853772156, Press = -4.70525633340656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15383.761 -15383.761 -15513.217 -15513.217 250.44314 250.44314 59417.204 59417.204 1063.7962 1063.7962 13000 -15375.625 -15375.625 -15510.792 -15510.792 261.4903 261.4903 59449.047 59449.047 399.97075 399.97075 Loop time of 199.956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.543 hours/ns, 5.001 timesteps/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 | 198.98 | 198.98 | 198.98 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15672 | 0.15672 | 0.15672 | 0.0 | 0.08 Output | 0.00025039 | 0.00025039 | 0.00025039 | 0.0 | 0.00 Modify | 0.7244 | 0.7244 | 0.7244 | 0.0 | 0.36 Other | | 0.09872 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92516993313, Press = -4.15387928125905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15375.625 -15375.625 -15510.792 -15510.792 261.4903 261.4903 59449.047 59449.047 399.97075 399.97075 14000 -15383.066 -15383.066 -15513.968 -15513.968 253.23831 253.23831 59491.789 59491.789 -1335.1481 -1335.1481 Loop time of 217.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.480 hours/ns, 4.593 timesteps/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 | 216.65 | 216.65 | 216.65 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16239 | 0.16239 | 0.16239 | 0.0 | 0.07 Output | 0.00022804 | 0.00022804 | 0.00022804 | 0.0 | 0.00 Modify | 0.80404 | 0.80404 | 0.80404 | 0.0 | 0.37 Other | | 0.1063 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.989901476161, Press = -5.10639113580249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15383.066 -15383.066 -15513.968 -15513.968 253.23831 253.23831 59491.789 59491.789 -1335.1481 -1335.1481 15000 -15384.446 -15384.446 -15512.564 -15512.564 247.85392 247.85392 59475.624 59475.624 -674.81829 -674.81829 Loop time of 223.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.134 hours/ns, 4.471 timesteps/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 | 222.58 | 222.58 | 222.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16593 | 0.16593 | 0.16593 | 0.0 | 0.07 Output | 0.00048376 | 0.00048376 | 0.00048376 | 0.0 | 0.00 Modify | 0.82921 | 0.82921 | 0.82921 | 0.0 | 0.37 Other | | 0.1075 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964711302506, Press = -1.31611438252142 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15384.446 -15384.446 -15512.564 -15512.564 247.85392 247.85392 59475.624 59475.624 -674.81829 -674.81829 16000 -15381.135 -15381.135 -15512.955 -15512.955 255.01476 255.01476 59455.503 59455.503 -37.732795 -37.732795 Loop time of 220.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.347 hours/ns, 4.528 timesteps/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 | 219.75 | 219.75 | 219.75 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.07 Output | 0.00031374 | 0.00031374 | 0.00031374 | 0.0 | 0.00 Modify | 0.8233 | 0.8233 | 0.8233 | 0.0 | 0.37 Other | | 0.1072 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914247939861, Press = -1.6151027735936 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15381.135 -15381.135 -15512.955 -15512.955 255.01476 255.01476 59455.503 59455.503 -37.732795 -37.732795 17000 -15382.363 -15382.363 -15512.232 -15512.232 251.24051 251.24051 59453.247 59453.247 -98.140478 -98.140478 Loop time of 193.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.760 hours/ns, 5.167 timesteps/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 | 192.61 | 192.61 | 192.61 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.08 Output | 0.00017875 | 0.00017875 | 0.00017875 | 0.0 | 0.00 Modify | 0.6841 | 0.6841 | 0.6841 | 0.0 | 0.35 Other | | 0.09591 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024.0 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957129685398, Press = -1.12577884145261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15382.363 -15382.363 -15512.232 -15512.232 251.24051 251.24051 59453.247 59453.247 -98.140478 -98.140478 18000 -15381.102 -15381.102 -15512.546 -15512.546 254.28604 254.28604 59449.807 59449.807 68.569554 68.569554 Loop time of 191.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.078 hours/ns, 5.233 timesteps/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 | 190.17 | 190.17 | 190.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.08 Output | 0.0001834 | 0.0001834 | 0.0001834 | 0.0 | 0.00 Modify | 0.67007 | 0.67007 | 0.67007 | 0.0 | 0.35 Other | | 0.09531 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994302603497, Press = -2.86595371100192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim,ir kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15361.023 -15361.023 -15503.493 -15503.493 275.6183 275.6183 59531.852 59531.852 -1196.0859 -1196.0859 19000 -15360.979 -15360.979 -15505.166 -15505.166 278.93954 278.93954 59440.388 59440.388 1654.4757 1654.4757 Loop time of 214.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.635 hours/ns, 4.658 timesteps/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 | 213.63 | 213.63 | 213.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16373 | 0.16373 | 0.16373 | 0.0 | 0.08 Output | 0.00017717 | 0.00017717 | 0.00017717 | 0.0 | 0.00 Modify | 0.78627 | 0.78627 | 0.78627 | 0.0 | 0.37 Other | | 0.1037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.48199471946, Press = -2.1751518089743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15360.979 -15360.979 -15505.166 -15505.166 278.93954 278.93954 59440.388 59440.388 1654.4757 1654.4757 20000 -15362.531 -15362.531 -15504.992 -15504.992 275.60142 275.60142 59527.517 59527.517 -1256.7982 -1256.7982 Loop time of 222.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.778 hours/ns, 4.496 timesteps/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 | 221.31 | 221.31 | 221.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16603 | 0.16603 | 0.16603 | 0.0 | 0.07 Output | 0.00018616 | 0.00018616 | 0.00018616 | 0.0 | 0.00 Modify | 0.82219 | 0.82219 | 0.82219 | 0.0 | 0.37 Other | | 0.1068 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.535492621265, Press = -1.23207474712271 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15362.531 -15362.531 -15504.992 -15504.992 275.60142 275.60142 59527.517 59527.517 -1256.7982 -1256.7982 21000 -15358.83 -15358.83 -15503.602 -15503.602 280.07062 280.07062 59517.777 59517.777 -632.85948 -632.85948 Loop time of 216.605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.168 hours/ns, 4.617 timesteps/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 | 215.55 | 215.55 | 215.55 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16385 | 0.16385 | 0.16385 | 0.0 | 0.08 Output | 0.00024524 | 0.00024524 | 0.00024524 | 0.0 | 0.00 Modify | 0.79218 | 0.79218 | 0.79218 | 0.0 | 0.37 Other | | 0.1039 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.502788942358, Press = -5.77452191296407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15358.83 -15358.83 -15503.602 -15503.602 280.07062 280.07062 59517.777 59517.777 -632.85948 -632.85948 22000 -15363.174 -15363.174 -15504.744 -15504.744 273.87643 273.87643 59469.712 59469.712 727.64933 727.64933 Loop time of 221.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.399 hours/ns, 4.524 timesteps/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 | 219.94 | 219.94 | 219.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.08 Output | 0.00018528 | 0.00018528 | 0.00018528 | 0.0 | 0.00 Modify | 0.82356 | 0.82356 | 0.82356 | 0.0 | 0.37 Other | | 0.1056 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.49766491185, Press = 0.125940021867781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15363.174 -15363.174 -15504.744 -15504.744 273.87643 273.87643 59469.712 59469.712 727.64933 727.64933 23000 -15368.412 -15368.412 -15505.667 -15505.667 265.53001 265.53001 59480.053 59480.053 123.63668 123.63668 Loop time of 199.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.376 hours/ns, 5.016 timesteps/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 | 198.4 | 198.4 | 198.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.08 Output | 0.00018188 | 0.00018188 | 0.00018188 | 0.0 | 0.00 Modify | 0.704 | 0.704 | 0.704 | 0.0 | 0.35 Other | | 0.09757 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439972524913, Press = -3.03127152942551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15368.412 -15368.412 -15505.667 -15505.667 265.53001 265.53001 59480.053 59480.053 123.63668 123.63668 24000 -15360.446 -15360.446 -15502.763 -15502.763 275.32196 275.32196 59481.945 59481.945 577.88948 577.88948 Loop time of 207.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.510 hours/ns, 4.830 timesteps/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 | 206.04 | 206.04 | 206.04 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15701 | 0.15701 | 0.15701 | 0.0 | 0.08 Output | 0.00017989 | 0.00017989 | 0.00017989 | 0.0 | 0.00 Modify | 0.74189 | 0.74189 | 0.74189 | 0.0 | 0.36 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376425112188, Press = -1.90404533864985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15360.446 -15360.446 -15502.763 -15502.763 275.32196 275.32196 59481.945 59481.945 577.88948 577.88948 25000 -15366.721 -15366.721 -15505.336 -15505.336 268.1599 268.1599 59453.949 59453.949 1037.3886 1037.3886 Loop time of 191.295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.137 hours/ns, 5.228 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.39 | 190.39 | 190.39 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.08 Output | 0.0001813 | 0.0001813 | 0.0001813 | 0.0 | 0.00 Modify | 0.66201 | 0.66201 | 0.66201 | 0.0 | 0.35 Other | | 0.09373 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.28885145843, Press = -0.832268550099632 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15366.721 -15366.721 -15505.336 -15505.336 268.1599 268.1599 59453.949 59453.949 1037.3886 1037.3886 26000 -15364.351 -15364.351 -15504.89 -15504.89 271.8836 271.8836 59525.344 59525.344 -1116.7938 -1116.7938 Loop time of 191.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.305 hours/ns, 5.211 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.99 | 190.99 | 190.99 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.08 Output | 0.00022852 | 0.00022852 | 0.00022852 | 0.0 | 0.00 Modify | 0.66574 | 0.66574 | 0.66574 | 0.0 | 0.35 Other | | 0.09431 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312064.0 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.254180028106, Press = -1.63471713230927 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15364.351 -15364.351 -15504.89 -15504.89 271.8836 271.8836 59525.344 59525.344 -1116.7938 -1116.7938 27000 -15358.698 -15358.698 -15502.577 -15502.577 278.34453 278.34453 59469.323 59469.323 1075.7464 1075.7464 Loop time of 192.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.442 hours/ns, 5.198 timesteps/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 | 191.48 | 191.48 | 191.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.08 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.66904 | 0.66904 | 0.66904 | 0.0 | 0.35 Other | | 0.09449 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.258766990437, Press = -2.01369985813455 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15358.698 -15358.698 -15502.577 -15502.577 278.34453 278.34453 59469.323 59469.323 1075.7464 1075.7464 28000 -15362.807 -15362.807 -15504.298 -15504.298 273.72339 273.72339 59493.004 59493.004 76.739964 76.739964 Loop time of 224.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.339 hours/ns, 4.456 timesteps/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 | 223.32 | 223.32 | 223.32 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.167 | 0.167 | 0.167 | 0.0 | 0.07 Output | 0.00027961 | 0.00027961 | 0.00027961 | 0.0 | 0.00 Modify | 0.82147 | 0.82147 | 0.82147 | 0.0 | 0.37 Other | | 0.1065 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.324870744552, Press = -0.297339311839179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15362.807 -15362.807 -15504.298 -15504.298 273.72339 273.72339 59493.004 59493.004 76.739964 76.739964 29000 -15357.763 -15357.763 -15500.58 -15500.58 276.28946 276.28946 59561.933 59561.933 -1719.2574 -1719.2574 Loop time of 218.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.591 hours/ns, 4.584 timesteps/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 | 217.06 | 217.06 | 217.06 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16346 | 0.16346 | 0.16346 | 0.0 | 0.07 Output | 0.00018138 | 0.00018138 | 0.00018138 | 0.0 | 0.00 Modify | 0.80037 | 0.80037 | 0.80037 | 0.0 | 0.37 Other | | 0.1047 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.354204051963, Press = -1.31086258697973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15357.763 -15357.763 -15500.58 -15500.58 276.28946 276.28946 59561.933 59561.933 -1719.2574 -1719.2574 30000 -15361.716 -15361.716 -15503.325 -15503.325 273.95131 273.95131 59457.7 59457.7 1181.477 1181.477 Loop time of 208.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.881 hours/ns, 4.799 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.37 | 207.37 | 207.37 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15806 | 0.15806 | 0.15806 | 0.0 | 0.08 Output | 0.00018055 | 0.00018055 | 0.00018055 | 0.0 | 0.00 Modify | 0.74815 | 0.74815 | 0.74815 | 0.0 | 0.36 Other | | 0.1002 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360477837931, Press = -1.56128732879755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15361.716 -15361.716 -15503.325 -15503.325 273.95131 273.95131 59457.7 59457.7 1181.477 1181.477 31000 -15362.773 -15362.773 -15502.747 -15502.747 270.78865 270.78865 59526.683 59526.683 -918.20292 -918.20292 Loop time of 220.158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.155 hours/ns, 4.542 timesteps/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 | 219.08 | 219.08 | 219.08 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.08 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.80796 | 0.80796 | 0.80796 | 0.0 | 0.37 Other | | 0.1058 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346282699868, Press = -0.453210944432091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15362.773 -15362.773 -15502.747 -15502.747 270.78865 270.78865 59526.683 59526.683 -918.20292 -918.20292 32000 -15357.121 -15357.121 -15502.144 -15502.144 280.55601 280.55601 59507.461 59507.461 -186.9421 -186.9421 Loop time of 224.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.299 hours/ns, 4.459 timesteps/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 | 223.18 | 223.18 | 223.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16694 | 0.16694 | 0.16694 | 0.0 | 0.07 Output | 0.00018037 | 0.00018037 | 0.00018037 | 0.0 | 0.00 Modify | 0.8191 | 0.8191 | 0.8191 | 0.0 | 0.37 Other | | 0.107 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312012.0 ave 312012 max 312012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312012 Ave neighs/atom = 78.003000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.342400687849, Press = -1.52599813130755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15357.121 -15357.121 -15502.144 -15502.144 280.55601 280.55601 59507.461 59507.461 -186.9421 -186.9421 33000 -15364.045 -15364.045 -15505.619 -15505.619 273.88384 273.88384 59456.629 59456.629 937.1045 937.1045 Loop time of 225.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.749 hours/ns, 4.427 timesteps/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 | 224.78 | 224.78 | 224.78 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.07 Output | 0.00025072 | 0.00025072 | 0.00025072 | 0.0 | 0.00 Modify | 0.83691 | 0.83691 | 0.83691 | 0.0 | 0.37 Other | | 0.108 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407589759061, Press = -0.55164920611057 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15364.045 -15364.045 -15505.619 -15505.619 273.88384 273.88384 59456.629 59456.629 937.1045 937.1045 34000 -15359.884 -15359.884 -15502.897 -15502.897 276.66801 276.66801 59514.591 59514.591 -425.21636 -425.21636 Loop time of 223.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.167 hours/ns, 4.468 timesteps/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 | 222.69 | 222.69 | 222.69 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16972 | 0.16972 | 0.16972 | 0.0 | 0.08 Output | 0.00017935 | 0.00017935 | 0.00017935 | 0.0 | 0.00 Modify | 0.8296 | 0.8296 | 0.8296 | 0.0 | 0.37 Other | | 0.1072 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417295332003, Press = -1.81951727188918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15359.884 -15359.884 -15502.897 -15502.897 276.66801 276.66801 59514.591 59514.591 -425.21636 -425.21636 35000 -15362.882 -15362.882 -15504.075 -15504.075 273.14816 273.14816 59468.749 59468.749 809.2197 809.2197 Loop time of 219.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.844 hours/ns, 4.565 timesteps/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 | 217.96 | 217.96 | 217.96 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16569 | 0.16569 | 0.16569 | 0.0 | 0.08 Output | 0.00022034 | 0.00022034 | 0.00022034 | 0.0 | 0.00 Modify | 0.80577 | 0.80577 | 0.80577 | 0.0 | 0.37 Other | | 0.1061 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.419817140379, Press = -1.11999317535822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15362.882 -15362.882 -15504.075 -15504.075 273.14816 273.14816 59468.749 59468.749 809.2197 809.2197 36000 -15362.63 -15362.63 -15504.609 -15504.609 274.6677 274.6677 59508.012 59508.012 -501.03795 -501.03795 Loop time of 221.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.468 hours/ns, 4.519 timesteps/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 | 220.18 | 220.18 | 220.18 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16706 | 0.16706 | 0.16706 | 0.0 | 0.08 Output | 0.00023881 | 0.00023881 | 0.00023881 | 0.0 | 0.00 Modify | 0.82496 | 0.82496 | 0.82496 | 0.0 | 0.37 Other | | 0.1064 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467042940324, Press = -1.52912850965552 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15362.63 -15362.63 -15504.609 -15504.609 274.6677 274.6677 59508.012 59508.012 -501.03795 -501.03795 37000 -15360.771 -15360.771 -15502.258 -15502.258 273.71581 273.71581 59506.264 59506.264 -153.99747 -153.99747 Loop time of 218.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.746 hours/ns, 4.573 timesteps/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 | 217.62 | 217.62 | 217.62 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16449 | 0.16449 | 0.16449 | 0.0 | 0.08 Output | 0.00018193 | 0.00018193 | 0.00018193 | 0.0 | 0.00 Modify | 0.7989 | 0.7989 | 0.7989 | 0.0 | 0.37 Other | | 0.1045 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.477123232302, Press = -0.751282175268183 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15360.771 -15360.771 -15502.258 -15502.258 273.71581 273.71581 59506.264 59506.264 -153.99747 -153.99747 38000 -15362.202 -15362.202 -15504.512 -15504.512 275.30889 275.30889 59510.768 59510.768 -534.81936 -534.81936 Loop time of 207.927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.758 hours/ns, 4.809 timesteps/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 | 206.92 | 206.92 | 206.92 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15647 | 0.15647 | 0.15647 | 0.0 | 0.08 Output | 0.00018357 | 0.00018357 | 0.00018357 | 0.0 | 0.00 Modify | 0.74508 | 0.74508 | 0.74508 | 0.0 | 0.36 Other | | 0.1012 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.512582386845, Press = -1.02054225379599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15362.202 -15362.202 -15504.512 -15504.512 275.30889 275.30889 59510.768 59510.768 -534.81936 -534.81936 39000 -15358.768 -15358.768 -15502.431 -15502.431 277.92502 277.92502 59493.315 59493.315 191.57632 191.57632 Loop time of 195.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.439 hours/ns, 5.103 timesteps/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 | 195.05 | 195.05 | 195.05 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.08 Output | 0.00021818 | 0.00021818 | 0.00021818 | 0.0 | 0.00 Modify | 0.68354 | 0.68354 | 0.68354 | 0.0 | 0.35 Other | | 0.09549 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50938292305, Press = -1.34222925812076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15358.768 -15358.768 -15502.431 -15502.431 277.92502 277.92502 59493.315 59493.315 191.57632 191.57632 40000 -15364.915 -15364.915 -15505.272 -15505.272 271.5302 271.5302 59452.735 59452.735 1144.5474 1144.5474 Loop time of 214.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.509 hours/ns, 4.668 timesteps/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 | 213.18 | 213.18 | 213.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.08 Output | 0.00018217 | 0.00018217 | 0.00018217 | 0.0 | 0.00 Modify | 0.77984 | 0.77984 | 0.77984 | 0.0 | 0.36 Other | | 0.1037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.512593568392, Press = -0.960375819272275 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15364.915 -15364.915 -15505.272 -15505.272 271.5302 271.5302 59452.735 59452.735 1144.5474 1144.5474 41000 -15359.442 -15359.442 -15501.969 -15501.969 275.72796 275.72796 59589.285 59589.285 -2893.7351 -2893.7351 Loop time of 218.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.778 hours/ns, 4.570 timesteps/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 | 217.73 | 217.73 | 217.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16424 | 0.16424 | 0.16424 | 0.0 | 0.08 Output | 0.0012828 | 0.0012828 | 0.0012828 | 0.0 | 0.00 Modify | 0.79689 | 0.79689 | 0.79689 | 0.0 | 0.36 Other | | 0.1053 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.536206622111, Press = -1.5975185964151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15359.442 -15359.442 -15501.969 -15501.969 275.72796 275.72796 59589.285 59589.285 -2893.7351 -2893.7351 42000 -15361.382 -15361.382 -15502.997 -15502.997 273.96274 273.96274 59492.883 59492.883 97.509257 97.509257 Loop time of 223.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.196 hours/ns, 4.466 timesteps/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 | 222.8 | 222.8 | 222.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.07 Output | 0.00017915 | 0.00017915 | 0.00017915 | 0.0 | 0.00 Modify | 0.83011 | 0.83011 | 0.83011 | 0.0 | 0.37 Other | | 0.1081 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.536833297212, Press = -0.767637699616812 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15361.382 -15361.382 -15502.997 -15502.997 273.96274 273.96274 59492.883 59492.883 97.509257 97.509257 43000 -15361.664 -15361.664 -15505.503 -15505.503 278.26693 278.26693 59515.771 59515.771 -918.99701 -918.99701 Loop time of 218.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.798 hours/ns, 4.569 timesteps/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 | 217.8 | 217.8 | 217.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16513 | 0.16513 | 0.16513 | 0.0 | 0.08 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.79891 | 0.79891 | 0.79891 | 0.0 | 0.37 Other | | 0.105 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.583330512498, Press = -1.19682594807827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15361.664 -15361.664 -15505.503 -15505.503 278.26693 278.26693 59515.771 59515.771 -918.99701 -918.99701 44000 -15359.553 -15359.553 -15502.652 -15502.652 276.83554 276.83554 59462.227 59462.227 1233.9556 1233.9556 Loop time of 225.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.503 hours/ns, 4.444 timesteps/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 | 223.9 | 223.9 | 223.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16955 | 0.16955 | 0.16955 | 0.0 | 0.08 Output | 0.00018256 | 0.00018256 | 0.00018256 | 0.0 | 0.00 Modify | 0.83213 | 0.83213 | 0.83213 | 0.0 | 0.37 Other | | 0.1072 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.586232296502, Press = -0.190191660321923 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15359.553 -15359.553 -15502.652 -15502.652 276.83554 276.83554 59462.227 59462.227 1233.9556 1233.9556 45000 -15362.914 -15362.914 -15504.496 -15504.496 273.90065 273.90065 59519.169 59519.169 -973.23553 -973.23553 Loop time of 224.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.303 hours/ns, 4.458 timesteps/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 | 223.19 | 223.19 | 223.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16774 | 0.16774 | 0.16774 | 0.0 | 0.07 Output | 0.00023284 | 0.00023284 | 0.00023284 | 0.0 | 0.00 Modify | 0.82892 | 0.82892 | 0.82892 | 0.0 | 0.37 Other | | 0.107 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.565663952947, Press = -1.7551795776629 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15362.914 -15362.914 -15504.496 -15504.496 273.90065 273.90065 59519.169 59519.169 -973.23553 -973.23553 46000 -15355.157 -15355.157 -15500.896 -15500.896 281.94243 281.94243 59496.087 59496.087 394.26091 394.26091 Loop time of 211.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.756 hours/ns, 4.728 timesteps/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 | 210.49 | 210.49 | 210.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.08 Output | 0.00018193 | 0.00018193 | 0.00018193 | 0.0 | 0.00 Modify | 0.76892 | 0.76892 | 0.76892 | 0.0 | 0.36 Other | | 0.1029 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.568507712039, Press = -0.494811441148659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15355.157 -15355.157 -15500.896 -15500.896 281.94243 281.94243 59496.087 59496.087 394.26091 394.26091 47000 -15364.953 -15364.953 -15505.351 -15505.351 271.60852 271.60852 59514.227 59514.227 -761.15895 -761.15895 Loop time of 223.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.086 hours/ns, 4.474 timesteps/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 | 222.4 | 222.4 | 222.4 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16736 | 0.16736 | 0.16736 | 0.0 | 0.07 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.83136 | 0.83136 | 0.83136 | 0.0 | 0.37 Other | | 0.1083 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.590626961771, Press = -0.744581419263106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15364.953 -15364.953 -15505.351 -15505.351 271.60852 271.60852 59514.227 59514.227 -761.15895 -761.15895 48000 -15363.812 -15363.812 -15503.66 -15503.66 270.54477 270.54477 59467.592 59467.592 889.50416 889.50416 Loop time of 225.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.646 hours/ns, 4.434 timesteps/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 | 224.41 | 224.41 | 224.41 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16995 | 0.16995 | 0.16995 | 0.0 | 0.08 Output | 0.00017946 | 0.00017946 | 0.00017946 | 0.0 | 0.00 Modify | 0.83636 | 0.83636 | 0.83636 | 0.0 | 0.37 Other | | 0.1064 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312014.0 ave 312014 max 312014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312014 Ave neighs/atom = 78.003500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.574127721697, Press = -0.945001694928186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15363.812 -15363.812 -15503.66 -15503.66 270.54477 270.54477 59467.592 59467.592 889.50416 889.50416 49000 -15363.959 -15363.959 -15504.043 -15504.043 271.00177 271.00177 59541.816 59541.816 -1602.0938 -1602.0938 Loop time of 208.866 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 58.018 hours/ns, 4.788 timesteps/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 | 207.85 | 207.85 | 207.85 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.08 Output | 0.000178 | 0.000178 | 0.000178 | 0.0 | 0.00 Modify | 0.75345 | 0.75345 | 0.75345 | 0.0 | 0.36 Other | | 0.1002 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.511759805091, Press = 0.414537521036855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15363.959 -15363.959 -15504.043 -15504.043 271.00177 271.00177 59541.816 59541.816 -1602.0938 -1602.0938 50000 -15360.907 -15360.907 -15503.065 -15503.065 275.01479 275.01479 59503.679 59503.679 -231.16765 -231.16765 Loop time of 223.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.181 hours/ns, 4.467 timesteps/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 | 222.74 | 222.74 | 222.74 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16748 | 0.16748 | 0.16748 | 0.0 | 0.07 Output | 0.00017835 | 0.00017835 | 0.00017835 | 0.0 | 0.00 Modify | 0.83459 | 0.83459 | 0.83459 | 0.0 | 0.37 Other | | 0.1077 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.508704992717, Press = -1.78000001478314 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15360.907 -15360.907 -15503.065 -15503.065 275.01479 275.01479 59503.679 59503.679 -231.16765 -231.16765 51000 -15362.221 -15362.221 -15501.866 -15501.866 270.15266 270.15266 59474.72 59474.72 742.17563 742.17563 Loop time of 214.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.664 hours/ns, 4.656 timesteps/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 | 213.74 | 213.74 | 213.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.08 Output | 0.00029414 | 0.00029414 | 0.00029414 | 0.0 | 0.00 Modify | 0.77779 | 0.77779 | 0.77779 | 0.0 | 0.36 Other | | 0.1045 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312056.0 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.502371860831, Press = 0.150674236482232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15362.221 -15362.221 -15501.866 -15501.866 270.15266 270.15266 59474.72 59474.72 742.17563 742.17563 52000 -15365.896 -15365.896 -15504.554 -15504.554 268.24371 268.24371 59552.888 59552.888 -2062.7331 -2062.7331 Loop time of 211.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.780 hours/ns, 4.726 timesteps/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 | 210.58 | 210.58 | 210.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.08 Output | 0.00017959 | 0.00017959 | 0.00017959 | 0.0 | 0.00 Modify | 0.76582 | 0.76582 | 0.76582 | 0.0 | 0.36 Other | | 0.1021 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.505674091883, Press = -1.30274742184579 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15365.896 -15365.896 -15504.554 -15504.554 268.24371 268.24371 59552.888 59552.888 -2062.7331 -2062.7331 53000 -15360.916 -15360.916 -15502.797 -15502.797 274.47781 274.47781 59502.517 59502.517 -209.20917 -209.20917 Loop time of 214.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.533 hours/ns, 4.666 timesteps/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 | 213.27 | 213.27 | 213.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16508 | 0.16508 | 0.16508 | 0.0 | 0.08 Output | 0.00018344 | 0.00018344 | 0.00018344 | 0.0 | 0.00 Modify | 0.77936 | 0.77936 | 0.77936 | 0.0 | 0.36 Other | | 0.1033 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.49933634481, Press = 0.10525382434043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15360.916 -15360.916 -15502.797 -15502.797 274.47781 274.47781 59502.517 59502.517 -209.20917 -209.20917 54000 -15363.048 -15363.048 -15505.666 -15505.666 275.90331 275.90331 59512.739 59512.739 -629.60308 -629.60308 Loop time of 204.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.806 hours/ns, 4.890 timesteps/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 | 203.51 | 203.51 | 203.51 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15804 | 0.15804 | 0.15804 | 0.0 | 0.08 Output | 0.00018076 | 0.00018076 | 0.00018076 | 0.0 | 0.00 Modify | 0.73417 | 0.73417 | 0.73417 | 0.0 | 0.36 Other | | 0.0992 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.512519737499, Press = -1.28609015785754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15363.048 -15363.048 -15505.666 -15505.666 275.90331 275.90331 59512.739 59512.739 -629.60308 -629.60308 55000 -15360.332 -15360.332 -15504.908 -15504.908 279.69268 279.69268 59476.747 59476.747 459.83312 459.83312 Loop time of 219.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.987 hours/ns, 4.555 timesteps/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 | 218.47 | 218.47 | 218.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.08 Output | 0.00017946 | 0.00017946 | 0.00017946 | 0.0 | 0.00 Modify | 0.8122 | 0.8122 | 0.8122 | 0.0 | 0.37 Other | | 0.1049 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.511194756112, Press = -0.86957768461975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15360.332 -15360.332 -15504.908 -15504.908 279.69268 279.69268 59476.747 59476.747 459.83312 459.83312 56000 -15363.266 -15363.266 -15501.105 -15501.105 266.65792 266.65792 59527.838 59527.838 -773.14291 -773.14291 Loop time of 215.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.994 hours/ns, 4.630 timesteps/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 | 214.93 | 214.93 | 214.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.08 Output | 0.00018401 | 0.00018401 | 0.00018401 | 0.0 | 0.00 Modify | 0.78259 | 0.78259 | 0.78259 | 0.0 | 0.36 Other | | 0.1036 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312022.0 ave 312022 max 312022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312022 Ave neighs/atom = 78.005500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.507997472147, Press = -0.614032667305923 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15363.266 -15363.266 -15501.105 -15501.105 266.65792 266.65792 59527.838 59527.838 -773.14291 -773.14291 57000 -15362.007 -15362.007 -15503.277 -15503.277 273.29707 273.29707 59479.606 59479.606 497.35525 497.35525 Loop time of 208.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.881 hours/ns, 4.799 timesteps/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 | 207.36 | 207.36 | 207.36 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15951 | 0.15951 | 0.15951 | 0.0 | 0.08 Output | 0.00018141 | 0.00018141 | 0.00018141 | 0.0 | 0.00 Modify | 0.74882 | 0.74882 | 0.74882 | 0.0 | 0.36 Other | | 0.1009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312018.0 ave 312018 max 312018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312018 Ave neighs/atom = 78.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.513395490472, Press = -0.88920687088217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15362.007 -15362.007 -15503.277 -15503.277 273.29707 273.29707 59479.606 59479.606 497.35525 497.35525 58000 -15362.814 -15362.814 -15505.239 -15505.239 275.53093 275.53093 59485.425 59485.425 149.57869 149.57869 Loop time of 213.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.361 hours/ns, 4.679 timesteps/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 | 212.65 | 212.65 | 212.65 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.08 Output | 0.00018246 | 0.00018246 | 0.00018246 | 0.0 | 0.00 Modify | 0.77721 | 0.77721 | 0.77721 | 0.0 | 0.36 Other | | 0.1027 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312018.0 ave 312018 max 312018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312018 Ave neighs/atom = 78.004500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.516246390276, Press = -0.234870706191988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15362.814 -15362.814 -15505.239 -15505.239 275.53093 275.53093 59485.425 59485.425 149.57869 149.57869 59000 -15362.014 -15362.014 -15503.149 -15503.149 273.03598 273.03598 59473.692 59473.692 694.76993 694.76993 Loop time of 217.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.545 hours/ns, 4.588 timesteps/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 | 216.89 | 216.89 | 216.89 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16562 | 0.16562 | 0.16562 | 0.0 | 0.08 Output | 0.00017812 | 0.00017812 | 0.00017812 | 0.0 | 0.00 Modify | 0.80323 | 0.80323 | 0.80323 | 0.0 | 0.37 Other | | 0.1066 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474172961118, Press = -1.48030489980692 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15362.014 -15362.014 -15503.149 -15503.149 273.03598 273.03598 59473.692 59473.692 694.76993 694.76993 60000 -15364.596 -15364.596 -15505.815 -15505.815 273.19817 273.19817 59432.651 59432.651 1700.4972 1700.4972 Loop time of 218.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.695 hours/ns, 4.577 timesteps/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 | 217.43 | 217.43 | 217.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.08 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.80329 | 0.80329 | 0.80329 | 0.0 | 0.37 Other | | 0.1048 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.453286937044, Press = 0.0593853603387304 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15364.596 -15364.596 -15505.815 -15505.815 273.19817 273.19817 59432.651 59432.651 1700.4972 1700.4972 61000 -15355.397 -15355.397 -15500.285 -15500.285 280.29445 280.29445 59616.958 59616.958 -3496.2162 -3496.2162 Loop time of 210.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.379 hours/ns, 4.758 timesteps/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 | 209.14 | 209.14 | 209.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.08 Output | 0.0001813 | 0.0001813 | 0.0001813 | 0.0 | 0.00 Modify | 0.76169 | 0.76169 | 0.76169 | 0.0 | 0.36 Other | | 0.1024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468846959284, Press = -0.696661289567254 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15355.397 -15355.397 -15500.285 -15500.285 280.29445 280.29445 59616.958 59616.958 -3496.2162 -3496.2162 62000 -15363.372 -15363.372 -15505.717 -15505.717 275.37744 275.37744 59468.562 59468.562 658.54819 658.54819 Loop time of 225.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.664 hours/ns, 4.433 timesteps/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 | 224.47 | 224.47 | 224.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17097 | 0.17097 | 0.17097 | 0.0 | 0.08 Output | 0.00023208 | 0.00023208 | 0.00023208 | 0.0 | 0.00 Modify | 0.83784 | 0.83784 | 0.83784 | 0.0 | 0.37 Other | | 0.1073 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312008.0 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479007547006, Press = -0.423119846799613 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15363.372 -15363.372 -15505.717 -15505.717 275.37744 275.37744 59468.562 59468.562 658.54819 658.54819 63000 -15361.139 -15361.139 -15501.696 -15501.696 271.91693 271.91693 59536.688 59536.688 -1185.2322 -1185.2322 Loop time of 223.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.082 hours/ns, 4.474 timesteps/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 | 222.39 | 222.39 | 222.39 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16931 | 0.16931 | 0.16931 | 0.0 | 0.08 Output | 0.00021499 | 0.00021499 | 0.00021499 | 0.0 | 0.00 Modify | 0.82455 | 0.82455 | 0.82455 | 0.0 | 0.37 Other | | 0.1075 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496125246751, Press = -0.535020011260016 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15361.139 -15361.139 -15501.696 -15501.696 271.91693 271.91693 59536.688 59536.688 -1185.2322 -1185.2322 64000 -15362.717 -15362.717 -15504.236 -15504.236 273.77776 273.77776 59476.901 59476.901 440.66067 440.66067 Loop time of 222.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.801 hours/ns, 4.495 timesteps/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 | 221.39 | 221.39 | 221.39 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.08 Output | 0.00023128 | 0.00023128 | 0.00023128 | 0.0 | 0.00 Modify | 0.81868 | 0.81868 | 0.81868 | 0.0 | 0.37 Other | | 0.1069 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50921788167, Press = -0.990691289776784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15362.717 -15362.717 -15504.236 -15504.236 273.77776 273.77776 59476.901 59476.901 440.66067 440.66067 65000 -15363.411 -15363.411 -15506.241 -15506.241 276.31574 276.31574 59510.51 59510.51 -830.55106 -830.55106 Loop time of 201.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.065 hours/ns, 4.955 timesteps/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 | 200.86 | 200.86 | 200.86 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15737 | 0.15737 | 0.15737 | 0.0 | 0.08 Output | 0.00018587 | 0.00018587 | 0.00018587 | 0.0 | 0.00 Modify | 0.71635 | 0.71635 | 0.71635 | 0.0 | 0.35 Other | | 0.09967 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.528402543923, Press = 0.0920012628392402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15363.411 -15363.411 -15506.241 -15506.241 276.31574 276.31574 59510.51 59510.51 -830.55106 -830.55106 66000 -15360.855 -15360.855 -15504.351 -15504.351 277.6022 277.6022 59470.33 59470.33 612.56707 612.56707 Loop time of 218.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.705 hours/ns, 4.576 timesteps/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 | 217.47 | 217.47 | 217.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1674 | 0.1674 | 0.1674 | 0.0 | 0.08 Output | 0.00023625 | 0.00023625 | 0.00023625 | 0.0 | 0.00 Modify | 0.79816 | 0.79816 | 0.79816 | 0.0 | 0.37 Other | | 0.1054 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.517818198343, Press = -0.813746052435084 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15360.855 -15360.855 -15504.351 -15504.351 277.6022 277.6022 59470.33 59470.33 612.56707 612.56707 67000 -15367.38 -15367.38 -15505.808 -15505.808 267.79808 267.79808 59460.544 59460.544 603.34922 603.34922 Loop time of 217.575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.437 hours/ns, 4.596 timesteps/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 | 216.51 | 216.51 | 216.51 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16454 | 0.16454 | 0.16454 | 0.0 | 0.08 Output | 0.00060222 | 0.00060222 | 0.00060222 | 0.0 | 0.00 Modify | 0.79675 | 0.79675 | 0.79675 | 0.0 | 0.37 Other | | 0.105 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024.0 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493792455044, Press = -0.201673728252146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15367.38 -15367.38 -15505.808 -15505.808 267.79808 267.79808 59460.544 59460.544 603.34922 603.34922 68000 -15360.861 -15360.861 -15504.284 -15504.284 277.46164 277.46164 59521.903 59521.903 -927.23104 -927.23104 Loop time of 210.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.465 hours/ns, 4.751 timesteps/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 | 209.44 | 209.44 | 209.44 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16291 | 0.16291 | 0.16291 | 0.0 | 0.08 Output | 0.00018345 | 0.00018345 | 0.00018345 | 0.0 | 0.00 Modify | 0.76339 | 0.76339 | 0.76339 | 0.0 | 0.36 Other | | 0.1016 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.483487420472, Press = -1.10704900165644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15360.861 -15360.861 -15504.284 -15504.284 277.46164 277.46164 59521.903 59521.903 -927.23104 -927.23104 69000 -15361.007 -15361.007 -15502.619 -15502.619 273.95754 273.95754 59497.899 59497.899 -83.850875 -83.850875 Loop time of 213.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.406 hours/ns, 4.676 timesteps/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 | 212.82 | 212.82 | 212.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16471 | 0.16471 | 0.16471 | 0.0 | 0.08 Output | 0.00018081 | 0.00018081 | 0.00018081 | 0.0 | 0.00 Modify | 0.7753 | 0.7753 | 0.7753 | 0.0 | 0.36 Other | | 0.1018 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461417836481, Press = -0.0504271879435634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15361.007 -15361.007 -15502.619 -15502.619 273.95754 273.95754 59497.899 59497.899 -83.850875 -83.850875 70000 -15365.47 -15365.47 -15505.123 -15505.123 270.16847 270.16847 59464.487 59464.487 779.12146 779.12146 Loop time of 224.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.466 hours/ns, 4.447 timesteps/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 | 223.77 | 223.77 | 223.77 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.08 Output | 0.00018324 | 0.00018324 | 0.00018324 | 0.0 | 0.00 Modify | 0.83282 | 0.83282 | 0.83282 | 0.0 | 0.37 Other | | 0.1064 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433447807363, Press = -1.16379660939384 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15365.47 -15365.47 -15505.123 -15505.123 270.16847 270.16847 59464.487 59464.487 779.12146 779.12146 71000 -15363.068 -15363.068 -15502.111 -15502.111 268.98908 268.98908 59498.605 59498.605 74.876941 74.876941 Loop time of 208.203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.834 hours/ns, 4.803 timesteps/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 | 207.19 | 207.19 | 207.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.08 Output | 0.00018131 | 0.00018131 | 0.00018131 | 0.0 | 0.00 Modify | 0.75458 | 0.75458 | 0.75458 | 0.0 | 0.36 Other | | 0.1009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448058473702, Press = 0.117775178995246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15363.068 -15363.068 -15502.111 -15502.111 268.98908 268.98908 59498.605 59498.605 74.876941 74.876941 72000 -15361.3 -15361.3 -15500.64 -15500.64 269.56199 269.56199 59492.42 59492.42 420.30093 420.30093 Loop time of 207.285 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.579 hours/ns, 4.824 timesteps/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 | 206.28 | 206.28 | 206.28 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.08 Output | 0.00021526 | 0.00021526 | 0.00021526 | 0.0 | 0.00 Modify | 0.74371 | 0.74371 | 0.74371 | 0.0 | 0.36 Other | | 0.1005 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.448768395195, Press = -0.460233419602649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -15361.3 -15361.3 -15500.64 -15500.64 269.56199 269.56199 59492.42 59492.42 420.30093 420.30093 73000 -15365.304 -15365.304 -15505.524 -15505.524 271.26368 271.26368 59502.957 59502.957 -484.58561 -484.58561 Loop time of 195.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.221 hours/ns, 5.123 timesteps/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 | 194.26 | 194.26 | 194.26 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.08 Output | 0.00018198 | 0.00018198 | 0.00018198 | 0.0 | 0.00 Modify | 0.68633 | 0.68633 | 0.68633 | 0.0 | 0.35 Other | | 0.09508 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312074.0 ave 312074 max 312074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312074 Ave neighs/atom = 78.018500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437359257603, Press = -0.490535045535535 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -15365.304 -15365.304 -15505.524 -15505.524 271.26368 271.26368 59502.957 59502.957 -484.58561 -484.58561 74000 -15359.215 -15359.215 -15502.378 -15502.378 276.95998 276.95998 59459.845 59459.845 1262.1113 1262.1113 Loop time of 191.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.287 hours/ns, 5.213 timesteps/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 | 190.92 | 190.92 | 190.92 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15151 | 0.15151 | 0.15151 | 0.0 | 0.08 Output | 0.00018027 | 0.00018027 | 0.00018027 | 0.0 | 0.00 Modify | 0.66816 | 0.66816 | 0.66816 | 0.0 | 0.35 Other | | 0.09399 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312024.0 ave 312024 max 312024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312024 Ave neighs/atom = 78.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418998029299, Press = -0.154011361518341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -15359.215 -15359.215 -15502.378 -15502.378 276.95998 276.95998 59459.845 59459.845 1262.1113 1262.1113 75000 -15364.521 -15364.521 -15500.218 -15500.218 262.51634 262.51634 59584.746 59584.746 -2602.5159 -2602.5159 Loop time of 220.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.216 hours/ns, 4.538 timesteps/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 | 219.3 | 219.3 | 219.3 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.08 Output | 0.0001777 | 0.0001777 | 0.0001777 | 0.0 | 0.00 Modify | 0.80684 | 0.80684 | 0.80684 | 0.0 | 0.37 Other | | 0.1052 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312056.0 ave 312056 max 312056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312056 Ave neighs/atom = 78.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423464973888, Press = -0.328787548135555 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -15364.521 -15364.521 -15500.218 -15500.218 262.51634 262.51634 59584.746 59584.746 -2602.5159 -2602.5159 76000 -15360.421 -15360.421 -15503.724 -15503.724 277.22952 277.22952 59482.162 59482.162 477.5257 477.5257 Loop time of 222.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.690 hours/ns, 4.503 timesteps/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 | 220.99 | 220.99 | 220.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16769 | 0.16769 | 0.16769 | 0.0 | 0.08 Output | 0.00018037 | 0.00018037 | 0.00018037 | 0.0 | 0.00 Modify | 0.81941 | 0.81941 | 0.81941 | 0.0 | 0.37 Other | | 0.1057 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412662436961, Press = -1.07151914468577 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -15360.421 -15360.421 -15503.724 -15503.724 277.22952 277.22952 59482.162 59482.162 477.5257 477.5257 77000 -15365.86 -15365.86 -15505.627 -15505.627 270.3876 270.3876 59483.369 59483.369 122.5126 122.5126 Loop time of 224.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.385 hours/ns, 4.453 timesteps/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 | 223.48 | 223.48 | 223.48 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16837 | 0.16837 | 0.16837 | 0.0 | 0.07 Output | 0.00028239 | 0.00028239 | 0.00028239 | 0.0 | 0.00 Modify | 0.82938 | 0.82938 | 0.82938 | 0.0 | 0.37 Other | | 0.1065 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397129434286, Press = -0.166111967372062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -15365.86 -15365.86 -15505.627 -15505.627 270.3876 270.3876 59483.369 59483.369 122.5126 122.5126 78000 -15362.046 -15362.046 -15503.022 -15503.022 272.72893 272.72893 59535.296 59535.296 -1246.1658 -1246.1658 Loop time of 223.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.159 hours/ns, 4.469 timesteps/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 | 222.68 | 222.68 | 222.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1679 | 0.1679 | 0.1679 | 0.0 | 0.08 Output | 0.0001804 | 0.0001804 | 0.0001804 | 0.0 | 0.00 Modify | 0.82341 | 0.82341 | 0.82341 | 0.0 | 0.37 Other | | 0.1068 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392644389216, Press = -0.765763037435004 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -15362.046 -15362.046 -15503.022 -15503.022 272.72893 272.72893 59535.296 59535.296 -1246.1658 -1246.1658 79000 -15359.737 -15359.737 -15501.319 -15501.319 273.89892 273.89892 59431.275 59431.275 2312.6473 2312.6473 Loop time of 226.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.807 hours/ns, 4.423 timesteps/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 | 225 | 225 | 225 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16947 | 0.16947 | 0.16947 | 0.0 | 0.07 Output | 0.00018234 | 0.00018234 | 0.00018234 | 0.0 | 0.00 Modify | 0.83304 | 0.83304 | 0.83304 | 0.0 | 0.37 Other | | 0.106 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372542479189, Press = -0.102779573753703 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -15359.737 -15359.737 -15501.319 -15501.319 273.89892 273.89892 59431.275 59431.275 2312.6473 2312.6473 80000 -15366.41 -15366.41 -15503.689 -15503.689 265.57387 265.57387 59511.907 59511.907 -703.5708 -703.5708 Loop time of 211.279 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.689 hours/ns, 4.733 timesteps/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 | 210.25 | 210.25 | 210.25 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16154 | 0.16154 | 0.16154 | 0.0 | 0.08 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.76773 | 0.76773 | 0.76773 | 0.0 | 0.36 Other | | 0.1024 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368968682466, Press = -0.205632822495227 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -15366.41 -15366.41 -15503.689 -15503.689 265.57387 265.57387 59511.907 59511.907 -703.5708 -703.5708 81000 -15361.086 -15361.086 -15502.108 -15502.108 272.81791 272.81791 59513.79 59513.79 -402.40374 -402.40374 Loop time of 196.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.713 hours/ns, 5.077 timesteps/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 | 196.02 | 196.02 | 196.02 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15304 | 0.15304 | 0.15304 | 0.0 | 0.08 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.00 Modify | 0.69154 | 0.69154 | 0.69154 | 0.0 | 0.35 Other | | 0.09602 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.349554615974, Press = -0.614389356067615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -15361.086 -15361.086 -15502.108 -15502.108 272.81791 272.81791 59513.79 59513.79 -402.40374 -402.40374 82000 -15359.778 -15359.778 -15500.75 -15500.75 272.72155 272.72155 59464.749 59464.749 1344.2452 1344.2452 Loop time of 222.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.689 hours/ns, 4.503 timesteps/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 | 220.99 | 220.99 | 220.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16709 | 0.16709 | 0.16709 | 0.0 | 0.08 Output | 0.00023523 | 0.00023523 | 0.00023523 | 0.0 | 0.00 Modify | 0.81599 | 0.81599 | 0.81599 | 0.0 | 0.37 Other | | 0.1049 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312030.0 ave 312030 max 312030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312030 Ave neighs/atom = 78.007500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.32986313096, Press = -0.643569167537684 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -15359.778 -15359.778 -15500.75 -15500.75 272.72155 272.72155 59464.749 59464.749 1344.2452 1344.2452 83000 -15363.274 -15363.274 -15506.248 -15506.248 276.59337 276.59337 59455.32 59455.32 973.22882 973.22882 Loop time of 197.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.972 hours/ns, 5.053 timesteps/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 | 196.95 | 196.95 | 196.95 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15288 | 0.15288 | 0.15288 | 0.0 | 0.08 Output | 0.00017966 | 0.00017966 | 0.00017966 | 0.0 | 0.00 Modify | 0.70206 | 0.70206 | 0.70206 | 0.0 | 0.35 Other | | 0.09688 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312058.0 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.014500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329426221877, Press = -0.507117803551745 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -15363.274 -15363.274 -15506.248 -15506.248 276.59337 276.59337 59455.32 59455.32 973.22882 973.22882 84000 -15361.896 -15361.896 -15504.045 -15504.045 274.997 274.997 59562.828 59562.828 -2196.5223 -2196.5223 Loop time of 223.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.219 hours/ns, 4.465 timesteps/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 | 222.89 | 222.89 | 222.89 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.07 Output | 0.00022561 | 0.00022561 | 0.00022561 | 0.0 | 0.00 Modify | 0.82058 | 0.82058 | 0.82058 | 0.0 | 0.37 Other | | 0.1059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.344671354359, Press = -0.528723960401126 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -15361.896 -15361.896 -15504.045 -15504.045 274.997 274.997 59562.828 59562.828 -2196.5223 -2196.5223 85000 -15370.147 -15370.147 -15505.875 -15505.875 262.57543 262.57543 59442.891 59442.891 1280.5606 1280.5606 Loop time of 224.498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.361 hours/ns, 4.454 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.39 | 223.39 | 223.39 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16634 | 0.16634 | 0.16634 | 0.0 | 0.07 Output | 0.00017952 | 0.00017952 | 0.00017952 | 0.0 | 0.00 Modify | 0.83455 | 0.83455 | 0.83455 | 0.0 | 0.37 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.322488043658, Press = -0.369659499902644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -15370.147 -15370.147 -15505.875 -15505.875 262.57543 262.57543 59442.891 59442.891 1280.5606 1280.5606 86000 -15361.927 -15361.927 -15504.698 -15504.698 276.20042 276.20042 59514.889 59514.889 -740.90537 -740.90537 Loop time of 212.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.926 hours/ns, 4.714 timesteps/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 | 211.1 | 211.1 | 211.1 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.07 Output | 0.00018027 | 0.00018027 | 0.00018027 | 0.0 | 0.00 Modify | 0.76813 | 0.76813 | 0.76813 | 0.0 | 0.36 Other | | 0.1032 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312040.0 ave 312040 max 312040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312040 Ave neighs/atom = 78.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.317914698938, Press = -0.428518313066938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -15361.927 -15361.927 -15504.698 -15504.698 276.20042 276.20042 59514.889 59514.889 -740.90537 -740.90537 87000 -15358.701 -15358.701 -15501.809 -15501.809 276.85326 276.85326 59460.107 59460.107 1321.7786 1321.7786 Loop time of 207.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.505 hours/ns, 4.831 timesteps/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 | 206.02 | 206.02 | 206.02 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15614 | 0.15614 | 0.15614 | 0.0 | 0.08 Output | 0.00021739 | 0.00021739 | 0.00021739 | 0.0 | 0.00 Modify | 0.74287 | 0.74287 | 0.74287 | 0.0 | 0.36 Other | | 0.09923 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.319968994129, Press = -0.619352737110476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -15358.701 -15358.701 -15501.809 -15501.809 276.85326 276.85326 59460.107 59460.107 1321.7786 1321.7786 88000 -15364.391 -15364.391 -15504.547 -15504.547 271.14216 271.14216 59516.095 59516.095 -858.96171 -858.96171 Loop time of 192.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.336 hours/ns, 5.208 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.1 | 191.1 | 191.1 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.08 Output | 0.00022382 | 0.00022382 | 0.00022382 | 0.0 | 0.00 Modify | 0.66925 | 0.66925 | 0.66925 | 0.0 | 0.35 Other | | 0.09319 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 59495.2018191182 LAMMPS calculation completed