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 = 3.8890872 3.8890872 3.8890872 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890872 38.890872 38.890872) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890872 38.890872 38.890872) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58822.4426779163 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_046547823135_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 58822.443 58822.443 2376.1662 2376.1662 1000 -15378.534 -15378.534 -15507.752 -15507.752 249.98121 249.98121 59512.247 59512.247 -1434.2802 -1434.2802 Loop time of 436.72 on 1 procs for 1000 steps with 4000 atoms Performance: 0.198 ns/day, 121.311 hours/ns, 2.290 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 | 435.59 | 435.59 | 435.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22207 | 0.22207 | 0.22207 | 0.0 | 0.05 Output | 0.00026513 | 0.00026513 | 0.00026513 | 0.0 | 0.00 Modify | 0.79804 | 0.79804 | 0.79804 | 0.0 | 0.18 Other | | 0.1096 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 -1434.2802 -1434.2802 2000 -15381.663 -15381.663 -15512.953 -15512.953 253.98887 253.98887 59442.732 59442.732 165.41949 165.41949 Loop time of 431.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.952 hours/ns, 2.316 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 | 430.76 | 430.76 | 430.76 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21357 | 0.21357 | 0.21357 | 0.0 | 0.05 Output | 0.00026863 | 0.00026863 | 0.00026863 | 0.0 | 0.00 Modify | 0.74465 | 0.74465 | 0.74465 | 0.0 | 0.17 Other | | 0.106 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 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: 559528.0 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.88200 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 -15512.953 253.98887 253.98887 59442.732 59442.732 165.41949 165.41949 3000 -15384.52 -15384.52 -15513.108 -15513.108 248.76219 248.76219 59489.607 59489.607 -1289.9546 -1289.9546 Loop time of 460.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.908 hours/ns, 2.172 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 | 459.33 | 459.33 | 459.33 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22124 | 0.22124 | 0.22124 | 0.0 | 0.05 Output | 0.00021591 | 0.00021591 | 0.00021591 | 0.0 | 0.00 Modify | 0.80587 | 0.80587 | 0.80587 | 0.0 | 0.18 Other | | 0.1112 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 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: 559728.0 ave 559728 max 559728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559728 Ave neighs/atom = 139.93200 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 -1289.9546 -1289.9546 4000 -15378.007 -15378.007 -15509.872 -15509.872 255.10329 255.10329 59500.739 59500.739 -1085.756 -1085.756 Loop time of 458.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.410 hours/ns, 2.180 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 | 457.55 | 457.55 | 457.55 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21962 | 0.21962 | 0.21962 | 0.0 | 0.05 Output | 0.00022071 | 0.00022071 | 0.00022071 | 0.0 | 0.00 Modify | 0.79824 | 0.79824 | 0.79824 | 0.0 | 0.17 Other | | 0.1107 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 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: 559686.0 ave 559686 max 559686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559686 Ave neighs/atom = 139.92150 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 -1085.756 -1085.756 5000 -15384.743 -15384.743 -15517.017 -15517.017 255.89225 255.89225 59421.115 59421.115 428.84186 428.84186 Loop time of 452.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.782 hours/ns, 2.208 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 | 451.69 | 451.69 | 451.69 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21938 | 0.21938 | 0.21938 | 0.0 | 0.05 Output | 0.00021427 | 0.00021427 | 0.00021427 | 0.0 | 0.00 Modify | 0.79656 | 0.79656 | 0.79656 | 0.0 | 0.18 Other | | 0.1101 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194.00 ave 8194 max 8194 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: 559742.0 ave 559742 max 559742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559742 Ave neighs/atom = 139.93550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 246.820192707338, Press = -722.44096775727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 59421.115 428.84186 428.84186 6000 -15380.51 -15380.51 -15511.542 -15511.542 253.48905 253.48905 59433.587 59433.587 831.19914 831.19914 Loop time of 439.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.197 ns/day, 122.029 hours/ns, 2.276 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 | 438.2 | 438.2 | 438.2 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21396 | 0.21396 | 0.21396 | 0.0 | 0.05 Output | 0.00017746 | 0.00017746 | 0.00017746 | 0.0 | 0.00 Modify | 0.78712 | 0.78712 | 0.78712 | 0.0 | 0.18 Other | | 0.1072 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 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: 559764.0 ave 559764 max 559764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559764 Ave neighs/atom = 139.94100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.019683424471, Press = -12.2707486507869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 59433.587 831.19914 831.19914 7000 -15382.705 -15382.705 -15514.061 -15514.061 254.11861 254.11861 59427.399 59427.399 667.86101 667.86101 Loop time of 442.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.033 hours/ns, 2.258 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 | 441.8 | 441.8 | 441.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21669 | 0.21669 | 0.21669 | 0.0 | 0.05 Output | 0.00018037 | 0.00018037 | 0.00018037 | 0.0 | 0.00 Modify | 0.80032 | 0.80032 | 0.80032 | 0.0 | 0.18 Other | | 0.1082 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 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: 559692.0 ave 559692 max 559692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559692 Ave neighs/atom = 139.92300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943374184735, Press = -16.0180051297072 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 -15514.061 254.11861 254.11861 59427.399 59427.399 667.86101 667.86101 8000 -15386.227 -15386.227 -15518.017 -15518.017 254.95651 254.95651 59454.363 59454.363 -680.23233 -680.23233 Loop time of 397.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.348 hours/ns, 2.517 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 | 396.26 | 396.26 | 396.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19839 | 0.19839 | 0.19839 | 0.0 | 0.05 Output | 0.00021227 | 0.00021227 | 0.00021227 | 0.0 | 0.00 Modify | 0.69181 | 0.69181 | 0.69181 | 0.0 | 0.17 Other | | 0.1009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 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: 559776.0 ave 559776 max 559776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559776 Ave neighs/atom = 139.94400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.095234546895, Press = -15.6473222516108 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 -15518.017 254.95651 254.95651 59454.363 59454.363 -680.23233 -680.23233 9000 -15381.042 -15381.042 -15512.62 -15512.62 254.54615 254.54615 59503.143 59503.143 -1604.0377 -1604.0377 Loop time of 390.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.486 hours/ns, 2.560 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 | 389.58 | 389.58 | 389.58 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19776 | 0.19776 | 0.19776 | 0.0 | 0.05 Output | 0.00018179 | 0.00018179 | 0.00018179 | 0.0 | 0.00 Modify | 0.67498 | 0.67498 | 0.67498 | 0.0 | 0.17 Other | | 0.09791 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 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: 559732.0 ave 559732 max 559732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559732 Ave neighs/atom = 139.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.727453444013, Press = -7.69436984496239 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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 -15512.62 254.54615 254.54615 59503.143 59503.143 -1604.0377 -1604.0377 10000 -15385.179 -15385.179 -15513.093 -15513.093 247.45691 247.45691 59476.161 59476.161 -805.37092 -805.37092 Loop time of 449.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.895 hours/ns, 2.224 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 | 448.48 | 448.48 | 448.48 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21914 | 0.21914 | 0.21914 | 0.0 | 0.05 Output | 0.00028579 | 0.00028579 | 0.00028579 | 0.0 | 0.00 Modify | 0.81337 | 0.81337 | 0.81337 | 0.0 | 0.18 Other | | 0.1089 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 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: 559648.0 ave 559648 max 559648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559648 Ave neighs/atom = 139.91200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.806798068556, Press = -1.41420046177416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15385.179 -15385.179 -15513.093 -15513.093 247.45691 247.45691 59476.161 59476.161 -805.37092 -805.37092 11000 -15378.093 -15378.093 -15510.986 -15510.986 257.08991 257.08991 59417.965 59417.965 1438.3011 1438.3011 Loop time of 444.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.388 hours/ns, 2.251 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 | 443.07 | 443.07 | 443.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2186 | 0.2186 | 0.2186 | 0.0 | 0.05 Output | 0.00029591 | 0.00029591 | 0.00029591 | 0.0 | 0.00 Modify | 0.79809 | 0.79809 | 0.79809 | 0.0 | 0.18 Other | | | 0.09906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 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: 559588.0 ave 559588 max 559588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559588 Ave neighs/atom = 139.89700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.990192221428, Press = -14.0936451927098 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15320.768 -15320.768 -15482.965 -15482.965 313.78233 313.78233 59606.707 59606.707 -643.13444 -643.13444 12000 -15324.517 -15324.517 -15483.264 -15483.264 307.10694 307.10694 59635.379 59635.379 -1836.02 -1836.02 Loop time of 442.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 122.873 hours/ns, 2.261 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 | 441.24 | 441.24 | 441.24 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21339 | 0.21339 | 0.21339 | 0.0 | 0.05 Output | 0.00022546 | 0.00022546 | 0.00022546 | 0.0 | 0.00 Modify | 0.78438 | 0.78438 | 0.78438 | 0.0 | 0.18 Other | | 0.1061 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 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: 559344.0 ave 559344 max 559344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559344 Ave neighs/atom = 139.83600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.971071850934, Press = -10.676296936048 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15324.517 -15324.517 -15483.264 -15483.264 307.10694 307.10694 59635.379 59635.379 -1836.02 -1836.02 13000 -15323.359 -15323.359 -15481.902 -15481.902 306.71257 306.71257 59610.62 59610.62 -762.63042 -762.63042 Loop time of 467.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.785 hours/ns, 2.140 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 | 466.07 | 466.07 | 466.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21793 | 0.21793 | 0.21793 | 0.0 | 0.05 Output | 0.00018177 | 0.00018177 | 0.00018177 | 0.0 | 0.00 Modify | 0.8264 | 0.8264 | 0.8264 | 0.0 | 0.18 Other | | 0.1107 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 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: 559432.0 ave 559432 max 559432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559432 Ave neighs/atom = 139.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.012426465953, Press = -5.91123352035549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15323.359 -15323.359 -15481.902 -15481.902 306.71257 306.71257 59610.62 59610.62 -762.63042 -762.63042 14000 -15315.76 -15315.76 -15480.202 -15480.202 318.12417 318.12417 59656.693 59656.693 -2035.9742 -2035.9742 Loop time of 454.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.260 hours/ns, 2.200 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 | 453.42 | 453.42 | 453.42 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21451 | 0.21451 | 0.21451 | 0.0 | 0.05 Output | 0.00018154 | 0.00018154 | 0.00018154 | 0.0 | 0.00 Modify | 0.79838 | 0.79838 | 0.79838 | 0.0 | 0.18 Other | | 0.1075 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 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: 559372.0 ave 559372 max 559372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559372 Ave neighs/atom = 139.84300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.02590286432, Press = -3.19607217997397 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15315.76 -15315.76 -15480.202 -15480.202 318.12417 318.12417 59656.693 59656.693 -2035.9742 -2035.9742 15000 -15325.39 -15325.39 -15486.431 -15486.431 311.54469 311.54469 59594.93 59594.93 -689.82181 -689.82181 Loop time of 457.793 on 1 procs for 1000 steps with 4000 atoms Pemance: 0.193 ns/day, 124.131 hours/ns, 2.238 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 | 445.74 | 445.74 | 445.74 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21943 | 0.21943 | 0.21943 | 0.0 | 0.05 Output | 0.00027992 | 0.00027992 | 0.00027992 | 0.0 | 0.00 Modify | 0.80348 | 0.80348 | 0.80348 | 0.0 | 0.18 Other | | 0.1088 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 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: 559728.0 ave 559728 max 559728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559728 Ave neighs/atom = 139.93200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.964872742179, Press = -1.31624288361837 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15384.442 -15384.442 -15512.563 -15512.563 247.85788 247.85788 59475.623 59475.623 -674.59294 -674.59294 16000 -15381.131 -15381.131 -15512.953 -15512.953 255.01801 255.01801 59455.509 59455.509 -37.624199 -37.624199 Loop time of 459.788 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.719 hours/ns, 2.175 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 | 458.62 | 458.62 | 458.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22257 | 0.22257 | 0.22257 | 0.0 | 0.05 Output | 0.00022803 | 0.00022803 | 0.00022803 | 0.0 | 0.00 Modify | 0.83254 | 0.83254 | 0.83254 | 0.0 | 0.18 Other | | 0.1104 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 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: 559656.0 ave 559656 max 559656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559656 Ave neighs/atom = 139.91400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914718906213, Press = -1.61613673250122 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15381.131 -15381.131 -15512.953 -15512.953 255.01801 255.01801 59455.509 59455.509 -37.624199 -37.624199 17000 -15382.409 -15382.409 -15512.254 -15512.254 251.19275 251.19275 59453.167 59453.167 -98.702452 -98.702452 Loop time of 453.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.030 hours/ns, 2.204 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 | 452.55 | 452.55 | 452.55 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22179 | 0.22179 | 0.22179 | 0.0 | 0.05 Output | 0.00017927 | 0.00017927 | 0.00017927 | 0.0 | 0.00 Modify | 0.82276 | 0.82276 | 0.82276 | 0.0 | 0.18 Other | | 0.109 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 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: 559734.0 ave 559734 max 559734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559734 Ave neighs/atom = 139.93350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955746756689, Press = -1.1237843254233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15382.409 -15382.409 -15512.254 -15512.254 251.19275 251.19275 59453.167 59453.167 -98.702452 -98.702452 18000 -15381.051 -15381.051 -15512.511 -15512.511 254.31828 254.31828 59450.24 59450.24 59.320092 59.320092 Loop time of 453.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.078 hours/ns, 2.203 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 | 452.73 | 452.73 | 452.73 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22121 | 0.22121 | 0.22121 | 0.0 | 0.05 Output | 0.00027046 | 0.00027046 | 0.00027046 | 0.0 | 0.00 Modify | 0.8239 | 0.8239 | 0.8239 | 0.0 | 0.18 Other | | 0.1099 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 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: 559732.0 ave 559732 max 559732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559732 Ave neighs/atom = 139.93300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994437596598, Press = -2.88285828165938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15381.051 -15381.051 -15512.511 -15512.511 254.31828 254.31828 59450.24 59450.24 59.320092 59.320092 19000 -15383.873 -15383.873 -15513.566 -15513.566 250.89879 250.89879 59484.087 59484.087 -1191.9873 -1191.9873 Loop time of 457.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.068 hours/ns, 2.186 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 | 456.29 | 456.29 | 456.29 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22076 | 0.22076 | 0.22076 | 0.0 | 0.05 Output | 0.00017962 | 0.00017962 | 0.00017962 | 0.0 | 0.00 Modify | 0.83013 | 0.83013 | 0.83013 | 0.0 | 0.18 Other | | 0.1094 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 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: 559698.0 ave 559698 max 559698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559698 Ave neighs/atom = 139.92450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927889074551, Press = -4.22368875256588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15383.873 -15383.873 -15513.566 -15513.566 250.89879 250.89879 59484.087 59484.087 -1191.9873 -1191.9873 20000 -15380.722 -15380.722 -15510.313 -15510.313 250.7025 250.7025 59482.597 59482.597 -775.67936 -775.67936 Loop time of 455.387 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.496 hours/ns, 2.196 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 | 454.22 | 454.22 | 454.22 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22187 | 0.22187 | 0.22187 | 0.0 | 0.05 Output | 0.00018856 | 0.00018856 | 0.00018856 | 0.0 | 0.00 Modify | 0.83184 | 0.83184 | 0.83184 | 0.0 | 0.18 Other | | 0.1118 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 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: 559688.0 ave 559688 max 559688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559688 Ave neighs/atom = 139.92200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968899960874, Press = 0.5717218041154 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15380.722 -15380.722 -15510.313 -15510.313 250.7025 250.7025 59482.597 59482.597 -775.67936 -775.67936 21000 -15377.575 -15377.575 -15511.606 -15511.606 259.29189 259.29189 59412.572 59412.572 1500.6141 1500.6141 Loop time of 456.705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 126.862 hours/ns, 2.190 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 | 455.53 | 455.53 | 455.53 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22306 | 0.22306 | 0.22306 | 0.0 | 0.05 Output | 0.00023558 | 0.00023558 | 0.00023558 | 0.0 | 0.00 Modify | 0.8352 | 0.8352 | 0.8352 | 0.0 | 0.18 Other | | 0.1121 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 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: 559654.0 ave 559654 max 559654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559654 Ave neighs/atom = 139.91350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.032557174423, Press = 0.351450839177104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15377.575 -15377.575 -15511.606 -15511.606 259.29189 259.29189 59412.572 59412.572 1500.6141 1500.6141 22000 -15382.134 -15382.134 -15512.272 -15512.272 251.76009 251.76009 59441.199 59441.199 404.61743 404.61743 Loop time of 458.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 127.283 hours/ns, 2.182 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 | 457.05 | 457.05 | 457.05 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22165 | 0.22165 | 0.22165 | 0.0 | 0.05 Output | 0.00023307 | 0.00023307 | 0.00023307 | 0.0 | 0.00 Modify | 0.83016 | 0.83016 | 0.83016 | 0.0 | 0.18 Other | | 0.1108 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 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: 559694.0 ave 559694 max 559694 min Histogram: 1 0 0 0 0 0 00 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.88250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387692397531, Press = -5.87760199997056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15323.321 -15323.321 -15484.093 -15484.093 311.02383 311.02383 59605.995 59605.995 -745.5107 -745.5107 23000 -15315.221 -15315.221 -15483.159 -15483.159 324.88814 324.88814 59645.204 59645.204 -1854.3252 -1854.3252 Loop time of 465.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.402 hours/ns, 2.147 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 | 464.68 | 464.68 | 464.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21936 | 0.21936 | 0.21936 | 0.0 | 0.05 Output | 0.00018345 | 0.00018345 | 0.00018345 | 0.0 | 0.00 Modify | 0.83725 | 0.83725 | 0.83725 | 0.0 | 0.18 Other | | 0.1122 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 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: 559426.0 ave 559426 max 559426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559426 Ave neighs/atom = 139.85650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374685535793, Press = -4.75810582407347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15315.221 -15315.221 -15483.159 -15483.159 324.88814 324.88814 59645.204 59645.204 -1854.3252 -1854.3252 24000 -15322.097 -15322.097 -15483.645 -15483.645 312.52532 312.52532 59633.336 59633.336 -1546.7099 -1546.7099 Loop time of 466.341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.539 hours/ns, 2.144 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 | 465.17 | 465.17 | 465.17 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22072 | 0.22072 | 0.22072 | 0.0 | 0.05 Output | 0.0002378 | 0.0002378 | 0.0002378 | 0.0 | 0.00 Modify | 0.84082 | 0.84082 | 0.84082 | 0.0 | 0.18 Other | | 0.1128 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171.00 ave 8171 max 8171 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: 559454.0 ave 559454 max 559454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559454 Ave neighs/atom = 139.86350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378716370914, Press = -3.35272105918845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15322.097 -15322.097 -15483.645 -15483.645 312.52532 312.52532 59633.336 59633.336 -1546.7099 -1546.7099 25000 -15326.533 -15326.533 -15487.726 -15487.726 311.8375 311.8375 59616.749 59616.749 -1547.0373 -1547.0373 Loop time of 465.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.344 hours/ns, 2.148 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 | 464.48 | 464.48 | 464.48 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 0.05 Output | 0.0001803 | 0.0001803 | 0.0001803 | 0.0 | 0.00 Modify | 0.82358 | 0.82358 | 0.82358 | 0.0 | 0.18 Other | | 0.111 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 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: 559400.0 ave 559400 max 559400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559400 Ave neighs/atom = 139.85000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.350186299096, Press = -2.88087433478027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15326.533 -15326.533 -15487.726 -15487.726 311.8375 311.8375 59616.749 59616.749 -1547.0373 -1547.0373 26000 -15324.074 -15324.074 -15484.048 -15484.048 309.48154 309.48154 59629.995 59629.995 -1596.2595 -1596.2595 Loop time of 453.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.067 hours/ns, 2.203 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 | 452.71 | 452.71 | 452.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21583 | 0.21583 | 0.21583 | 0.0 | 0.05 Output | 0.00018027 | 0.00018027 | 0.00018027 | 0.0 | 0.00 Modify | 0.8075 | 0.8075 | 0.8075 | 0.0 | 0.18 Other | | 0.1095 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 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: 559544.0 ave 559544 max 559544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559544 Ave neighs/atom = 139.88600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.227031096916, Press = -2.34326554642074 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15324.074 -15324.074 -15484.048 -15484.048 309.48154 309.48154 59629.995 59629.995 -1596.2595 -1596.2595 27000 -15324.084 -15324.084 -15484.677 -15484.677 310.67939 310.67939 59602.493 59602.493 -708.47398 -708.47398 Loop time of 468.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.184 ns/day, 130.270 hours/ns, 2.132 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 | 467.79 | 467.79 | 467.79 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22468 | 0.22468 | 0.22468 | 0.0 | 0.05 Output | 0.00018356 | 0.00018356 | 0.00018356 | 0.0 | 0.00 Modify | 0.84631 | 0.84631 | 0.84631 | 0.0 | 0.18 Other | | 0.1125 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 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: 559484.0 ave 559484 max 559484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559484 Ave neighs/atom = 139.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.208317606474, Press = -1.60884647018571 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15324.084 -15324.084 -15484.677 -15484.677 310.67939 310.67939 59602.493 59602.493 -708.47398 -708.47398 28000 -15322.182 -15322.182 -15484.797 -15484.797 314.58994 314.58994 59593.582 59593.582 -531.54681 -531.54681 Loop time of 458.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.434 hours/ns, 2.180 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 | 457.62 | 457.62 | 457.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21733 | 0.21733 | 0.21733 | 0.0 | 0.05 Output | 0.00025266 | 0.00025266 | 0.00025266 | 0.0 | 0.00 Modify | 0.80907 | 0.80907 | 0.80907 | 0.0 | 0.18 Other | | 0.1104 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 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: 559494.0 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.87350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.233519985094, Press = -0.707192852813919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15322.182 -15322.182 -15484.797 -15484.797 314.58994 314.58994 59593.582 59593.582 -531.54681 -531.54681 29000 -15321.436 -15321.436 -15484.167 -15484.167 314.8139 314.8139 59554.746 59554.746 838.03858 838.03858 Loop time of 412.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.638 hours/ns, 2.423 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 | 411.67 | 411.67 | 411.67 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20368 | 0.20368 | 0.20368 | 0.0 | 0.05 Output | 0.00018046 | 0.00018046 | 0.00018046 | 0.0 | 0.00 Modify | 0.71723 | 0.71723 | 0.71723 | 0.0 | 0.17 Other | | 0.1017 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 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: 559492.0 ave 559492 max 559492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559492 Ave neighs/atom = 139.87300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.226360715808, Press = -0.93848810392924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15321.436 -15321.436 -15484.167 -15484.167 314.8139 314.8139 59554.746 59554.746 838.03858 838.03858 30000 -15323.011 -15323.011 -15485.854 -15485.854 315.03202 315.03202 59561.481 59561.481 334.14494 334.14494 Loop time of 427.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.767 hours/ns, 2.339 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 | 426.51 | 426.51 | 426.51 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20783 | 0.20783 | 0.20783 | 0.0 | 0.05 Output | 0.0001807 | 0.0001807 | 0.0001807 | 0.0 | 0.00 Modify | 0.73959 | 0.73959 | 0.73959 | 0.0 | 0.17 Other | | 0.1035 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 559478.0 ave 559478 max 559478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559478 Ave neighs/atom = 139.86950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.305002294913, Press = -1.99038568561116 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15323.011 -15323.011 -15485.854 -15485.854 315.03202 315.03202 59561.481 59561.481 334.14494 334.14494 31000 -15321.14 -15321.14 -15482.029 -15482.029 311.25189 311.25189 59547.676 59547.676 1318.5183 1318.5183 Loop time of 430.484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.579 hours/ns, 2.323 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 | 429.43 | 429.43 | 429.43 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20931 | 0.20931 | 0.20931 | 0.0 | 0.05 Output | 0.00028945 | 0.00028945 | 0.00028945 | 0.0 | 0.00 Modify | 0.74432 | 0.74432 | 0.74432 | 0.0 | 0.17 Other | | 0.1039 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 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: 559578.0 ave 559578 max 559578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559578 Ave neighs/atom = 139.89450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351642094507, Press = -1.33444038499724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15321.14 -15321.14 -15482.029 -15482.029 311.25189 311.25189 59547.676 59547.676 1318.5183 1318.5183 32000 -15322.787 -15322.787 -15485.651 -15485.651 315.07116 315.07116 59581.846 59581.846 -156.29783 -156.29783 Loop time of 406.514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.920 hours/ns, 2.460 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 | 405.51 | 405.51 | 405.51 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2021 | 0.2021 | 0.2021 | 0.0 | 0.05 Output | 0.00018383 | 0.00018383 | 0.00018383 | 0.0 | 0.00 Modify | 0.69715 | 0.69715 | 0.69715 | 0.0 | 0.17 Other | | 0.1007 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171.00 ave 8171 max 8171 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: 559520.0 ave 559520 max 559520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559520 Ave neighs/atom = 139.88000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423189175139, Press = -1.60020662232555 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15322.787 -15322.787 -15485.651 -15485.651 315.07116 315.07116 59581.846 59581.846 -156.29783 -156.29783 33000 -15320.494 -15320.494 -15484.502 -15484.502 317.28439 317.28439 59561.093 59561.093 508.06476 508.06476 Loop time of 395.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.816 hours/ns, 2.529 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 | 394.37 | 394.37 | 394.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19782 | 0.19782 | 0.19782 | 0.0 | 0.05 Output | 0.00018194 | 0.00018194 | 0.00018194 | 0.0 | 0.00 Modify | 0.67286 | 0.67286 | 0.67286 | 0.0 | 0.17 Other | | 0.09815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 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: 559506.0 ave 559506 max 559506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559506 Ave neighs/atom = 139.87650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433152099744, Press = -1.73089804462111 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15320.494 -15320.494 -15484.502 -15484.502 317.28439 317.28439 59561.093 59561.093 508.06476 508.06476 34000 -15327.081 -15327.081 -15488.437 -15488.437 312.15378 312.15378 59538.395 59538.395 750.15279 750.15279 Loop time of 395.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.896 hours/ns, 2.528 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 | 394.66 | 394.66 | 394.66 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19947 | 0.19947 | 0.19947 | 0.0 | 0.05 Output | 0.00018577 | 0.00018577 | 0.00018577 | 0.0 | 0.00 Modify | 0.67348 | 0.67348 | 0.67348 | 0.0 | 0.17 Other | | 0.09808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 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: 559528.0 ave 559528 max 559528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559528 Ave neighs/atom = 139.88200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.486378664427, Press = -2.22782854351899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15327.081 -15327.081 -15488.437 -15488.437 312.15378 312.15378 59538.395 59538.395 750.15279 750.15279 35000 -15322.137 -15322.137 -15484.118 -15484.118 313.36334 313.36334 59535.428 59535.428 1383.3266 1383.3266 Loop time of 395.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.769 hours/ns, 2.531 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 | 394.2 | 394.2 | 394.2 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19797 | 0.19797 | 0.19797 | 0.0 | 0.05 Output | 0.00018177 | 0.00018177 | 0.00018177 | 0.0 | 0.00 Modify | 0.67039 | 0.67039 | 0.67039 | 0.0 | 0.17 Other | | 0.09797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 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: 559636.0 ave 559636 max 559636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559636 Ave neighs/atom = 139.90900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438963867538, Press = -1.90459650227749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15322.137 -15322.137 -15484.118 -15484.118 313.36334 313.36334 59535.428 59535.428 1383.3266 1383.3266 36000 -15325.276 -15325.276 -15487.309 -15487.309 313.46364 313.46364 59522.787 59522.787 1475.6361 1475.6361 Loop time of 408.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.465 hours/ns, 2.448 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 | 407.47 | 407.47 | 407.47 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20391 | 0.20391 | 0.20391 | 0.0 | 0.05 Output | 0.00025618 | 0.00025618 | 0.00025618 | 0.0 | 0.00 Modify | 0.7023 | 0.7023 | 0.7023 | 0.0 | 0.17 Other | | 0.1003 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 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: 559624.0 ave 559624 max 559624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559624 Ave neighs/atom = 139.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.363697721782, Press = -3.16342999737355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15325.276 -15325.276 -15487.309 -15487.309 313.46364 313.46364 59522.787 59522.787 1475.6361 1475.6361 37000 -15321.728 -15321.728 -15485.037 -15485.037 315.93264 315.93264 59550.155 59550.155 855.54781 855.54781 Loop time of 466.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.616 hours/ns, 2.143 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 | 465.46 | 465.46 | 465.46 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21988 | 0.21988 | 0.21988 | 0.0 | 0.05 Output | 0.00018237 | 0.00018237 | 0.00018237 | 0.0 | 0.00 Modify | 0.82408 | 0.82408 | 0.82408 | 0.0 | 0.18 Other | | 0.1102 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 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: 559582.0 ave 559582 max 559582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559582 Ave neighs/atom = 139.89550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364019753974, Press = -2.81435457882328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15321.728 -15321.728 -15485.037 -15485.037 315.93264 315.93264 59550.155 59550.155 855.54781 855.54781 38000 -15321.78 -15321.78 -15484.135 -15484.135 314.08653 314.08653 59576.174 59576.174 194.00115 194.00115 Loop time of 462.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.547 hours/ns, 2.161 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 | 461.62 | 461.62 | 461.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21983 | 0.21983 | 0.21983 | 0.0 | 0.05 Output | 0.00018183 | 0.00018183 | 0.00018183 | 0.0 | 0.00 Modify | 0.81501 | 0.81501 | 0.81501 | 0.0 | 0.18 Other | | 0.1094 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 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: 559584.0 ave 559584 max 559584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559584 Ave neighs/atom = 139.89600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316839893069, Press = -2.00429378623331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15321.78 -15321.78 -15484.135 -15484.135 314.08653 314.08653 59576.174 59576.174 194.00115 194.00115 39000 -15329.896 -15329.896 -15487.348 -15487.348 304.60188 304.60188 59575.997 59575.997 -325.8269 -325.8269 Loop time of 465.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 129.185 hours/ns, 2.150 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 | 463.91 | 463.91 | 463.91 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22046 | 0.22046 | 0.22046 | 0.0 | 0.05 Output | 0.00023064 | 0.00023064 | 0.00023064 | 0.0 | 0.00 Modify | 0.82661 | 0.82661 | 0.82661 | 0.0 | 0.18 Other | | 0.1096 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 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: 559544.0 ave 559544 max 559544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559544 Ave neighs/atom = 139.88600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.297753437059, Press = -1.94582666444937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15329.896 -15329.896 -15487.348 -15487.348 304.60188 304.60188 59575.997 59575.997 -325.8269 -325.8269 40000 -15320.548 -15320.548 -15488.024 -15488.024 323.99396 323.99396 59612.643 59612.643 -1421.4408 -1421.4408 Loop time of 445.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.713 hours/ns, 2.245 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 | 444.25 | 444.25 | 444.25 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21437 | 0.21437 | 0.21437 | 0.0 | 0.05 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.79351 | 0.79351 | 0.79351 | 0.0 | 0.18 Other | | 0.1083 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 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: 559508.0 ave 559508 max 559508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559508 Ave neighs/atom = 139.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.250840888888, Press = -1.10397371263743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15320.548 -15320.548 -15488.024 -15488.024 323.99396 323.99396 59612.643 59612.643 -1421.4408 -1421.4408 41000 -15328.46 -15328.46 -15484.458 -15484.458 301.78842 301.78842 59603.265 59603.265 -839.11032 -839.11032 Loop time of 462.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.548 hours/ns, 2.161 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 | 461.62 | 461.62 | 461.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21952 | 0.21952 | 0.21952 | 0.0 | 0.05 Output | 0.00018429 | 0.00018429 | 0.00018429 | 0.0 | 0.00 Modify | 0.82008 | 0.82008 | 0.82008 | 0.0 | 0.18 Other | | 0.1095 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 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: 559538.0 ave 559538 max 559538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559538 Ave neighs/atom = 139.88450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.23168713942, Press = -1.3256125639166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15328.46 -15328.46 -15484.458 -15484.458 301.78842 301.78842 59603.265 59603.265 -839.11032 -839.11032 42000 -15321.152 -15321.152 -15484.342 -15484.342 315.70105 315.70105 59619.419 59619.419 -1220.7484 -1220.7484 Loop time of 419.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.638 hours/ns, 2.382 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 | 418.86 | 418.86 | 418.86 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20509 | 0.20509 | 0.20509 | 0.0 | 0.05 Output | 0.00018444 | 0.00018444 | 0.00018444 | 0.0 | 0.00 Modify | 0.72862 | 0.72862 | 0.72862 | 0.0 | 0.17 Other | | 0.1029 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 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: 559482.0 ave 559482 max 559482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559482 Ave neighs/atom = 139.87050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.183089106417, Press = -0.514569487190278 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15321.152 -15321.152 -15484.342 -15484.342 315.70105 315.70105 59619.419 59619.419 -1220.7484 -1220.7484 43000 -15321.569 -15321.569 -15484.25 -15484.25 314.71778 314.71778 59589.269 59589.269 -415.38028 -415.38028 Loop time of 394.26 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.517 hours/ns, 2.536 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 | 393.3 | 393.3 | 393.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19528 | 0.19528 | 0.19528 | 0.0 | 0.05 Output | 0.00018037 | 0.00018037 | 0.00018037 | 0.0 | 0.00 Modify | 0.66819 | 0.66819 | 0.66819 | 0.0 | 0.17 Other | | 0.09668 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 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: 559416.0 ave 559416 max 559416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559416 Ave neighs/atom = 139.85400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166960904266, Press = -0.371241980528261 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15321.569 -15321.569 -15484.25 -15484.25 314.71778 314.71778 59589.269 59589.269 -415.38028 -415.38028 44000 -15322.213 -15322.213 -15485.319 -15485.319 315.53968 315.53968 59574.602 59574.602 106.98905 106.98905 Loop time of 395.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.796 hours/ns, 2.530 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 | 394.31 | 394.31 | 394.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19305 | 0.19305 | 0.19305 | 0.0 | 0.05 Output | 0.00017912 | 0.00017912 | 0.00017912 | 0.0 | 0.00 Modify | 0.67017 | 0.67017 | 0.67017 | 0.0 | 0.17 Other | | 0.09832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 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: 559486.0 ave 559486 max 559486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559486 Ave neighs/atom = 139.87150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.233928204166, Press = -1.31993988948506 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15322.213 -15322.213 -15485.319 -15485.319 315.53968 315.53968 59574.602 59574.602 106.98905 106.98905 45000 -15319.13 -15319.13 -15482.26 -15482.26 315.58547 315.58547 59584.227 59584.227 18.51439 18.51439 Loop time of 395.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.903 hours/ns, 2.527 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 | 394.69 | 394.69 | 394.69 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19415 | 0.19415 | 0.19415 | 0.0 | 0.05 Output | 0.00018198 | 0.00018198 | 0.00018198 | 0.0 | 0.00 Modify | 0.66886 | 0.66886 | 0.66886 | 0.0 | 0.17 Other | | 0.09791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 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: 559530.0 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.88250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.243421412955, Press = -0.90423858401199 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15319.13 -15319.13 -15482.26 -15482.26 315.58547 315.58547 59584.227 59584.227 18.51439 18.51439 46000 -15325.389 -15325.389 -15488.403 -15488.403 315.36229 315.36229 59535.46 59535.46 786.9858 786.9858 Loop time of 416.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.657 hours/ns, 2.402 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 | 415.35 | 415.35 | 415.35 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19975 | 0.19975 | 0.19975 | 0.0 | 0.05 Output | 0.00022844 | 0.00022844 | 0.00022844 | 0.0 | 0.00 Modify | 0.71646 | 0.71646 | 0.71646 | 0.0 | 0.17 Other | | 0.1014 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 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: 559504.0 ave 559504 max 559504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559504 Ave neighs/atom = 139.87600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275408865405, Press = -1.40654844273345 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15325.389 -15325.389 -15488.403 -15488.403 315.36229 315.36229 59535.46 59535.46 786.9858 786.9858 47000 -15326.682 -15326.682 -15487.241 -15487.241 310.61146 310.61146 59538.116 59538.116 825.09377 825.09377 Loop time of 406.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 112.945 hours/ns, 2.459 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 | 405.6 | 405.6 | 405.6 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19726 | 0.19726 | 0.19726 | 0.0 | 0.05 Output | 0.00018342 | 0.00018342 | 0.00018342 | 0.0 | 0.00 Modify | 0.7022 | 0.7022 | 0.7022 | 0.0 | 0.17 Other | | 0.102 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 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: 559546.0 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.88650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.259631593689, Press = -1.88183487667305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15326.682 -15326.682 -15487.241 -15487.241 310.61146 310.61146 59538.116 59538.116 825.09377 825.09377 48000 -15323.7 -15323.7 -15483.802 -15483.802 309.72652 309.72652 59529.495 59529.495 1576.508 1576.508 Loop time of 467.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.857 hours/ns, 2.139 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 | 466.31 | 466.31 | 466.31 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22032 | 0.22032 | 0.22032 | 0.0 | 0.05 Output | 0.00028981 | 0.00028981 | 0.00028981 | 0.0 | 0.00 Modify | 0.84546 | 0.84546 | 0.84546 | 0.0 | 0.18 Other | | 0.1114 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 559580.0 ave 559580 max 559580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559580 Ave neighs/atom = 139.89500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.207454340784, Press = -0.766393571239222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15323.7 -15323.7 -15483.802 -15483.802 309.72652 309.72652 59529.495 59529.495 1576.508 1576.508 49000 -15324.156 -15324.156 -15486.021 -15486.021 313.1381 313.1381 59518.543 59518.543 1741.6442 1741.6442 Loop time of 404.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.438 hours/ns, 2.470 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 | 403.78 | 403.78 | 403.78 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19397 | 0.19397 | 0.19397 | 0.0 | 0.05 Output | 0.00018061 | 0.00018061 | 0.00018061 | 0.0 | 0.00 Modify | 0.69546 | 0.69546 | 0.69546 | 0.0 | 0.17 Other | | 0.1028 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 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: 559494.0 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.87350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.207522060001, Press = -1.21949999680416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15324.156 -15324.156 -15486.021 -15486.021 313.1381 313.1381 59518.543 59518.543 1741.6442 1741.6442 50000 -15321.949 -15321.949 -15485.341 -15485.341 316.0926 316.0926 59500.941 59500.941 2441.2947 2441.2947 Loop time of 392.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.097 hours/ns, 2.546 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 | 391.79 | 391.79 | 391.79 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18989 | 0.18989 | 0.18989 | 0.0 | 0.05 Output | 0.0001803 | 0.0001803 | 0.0001803 | 0.0 | 0.00 Modify | 0.66805 | 0.66805 | 0.66805 | 0.0 | 0.17 Other | | 0.1007 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 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: 559590.0 ave 559590 max 559590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559590 Ave neighs/atom = 139.89750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.184021940962, Press = -1.58701300878677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15321.949 -15321.949 -15485.341 -15485.341 316.0926 316.0926 59500.941 59500.941 2441.2947 2441.2947 51000 -15325.439 -15325.439 -15484.479 -15484.479 307.67277 307.67277 59527.18 59527.18 1537.9892 1537.9892 Loop time of 393.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.195 hours/ns, 2.544 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 | 392.15 | 392.15 | 392.15 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18997 | 0.18997 | 0.18997 | 0.0 | 0.05 Output | 0.0001801 | 0.0001801 | 0.0001801 | 0.0 | 0.00 Modify | 0.66679 | 0.66679 | 0.66679 | 0.0 | 0.17 Other | | 0.1001 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 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: 559618.0 ave 559618 max 559618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559618 Ave neighs/atom = 139.90450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187344868508, Press = -1.69435514712273 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15325.439 -15325.439 -15484.479 -15484.479 307.67277 307.67277 59527.18 59527.18 1537.9892 1537.9892 52000 -15321.091 -15321.091 -15483.637 -15483.637 314.45713 314.45713 59623.621 59623.621 -1284.525 -1284.525 Loop time of 392.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.124 hours/ns, 2.546 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 | 391.89 | 391.89 | 391.89 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1898 | 0.1898 | 0.1898 | 0.0 | 0.05 Output | 0.00018155 | 0.00018155 | 0.00018155 | 0.0 | 0.00 Modify | 0.66648 | 0.66648 | 0.66648 | 0.0 | 0.17 Other | | 0.1009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189.00 ave 8189 max 8189 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: 559530.0 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.88250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181042027275, Press = -1.24669116118229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15321.091 -15321.091 -15483.637 -15483.637 314.45713 314.45713 59623.621 59623.621 -1284.525 -1284.525 53000 -15325.256 -15325.256 -15484.263 -15484.263 307.61005 307.61005 59624.095 59624.095 -1623.0765 -1623.0765 Loop time of 393.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.177 hours/ns, 2.544 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 | 392.08 | 392.08 | 392.08 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19064 | 0.19064 | 0.19064 | 0.0 | 0.05 Output | 0.00017993 | 0.00017993 | 0.00017993 | 0.0 | 0.00 Modify | 0.66644 | 0.66644 | 0.66644 | 0.0 | 0.17 Other | | 0.1009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 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: 559472.0 ave 559472 max 559472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559472 Ave neighs/atom = 139.86800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19043004693, Press = -1.12832866114513 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15325.256 -15325.256 -15484.263 -15484.263 307.61005 307.61005 59624.095 59624.095 -1623.0765 -1623.0765 54000 -15322.259 -15322.259 -15483.789 -15483.789 312.49114 312.49114 59578.47 59578.47 78.683253 78.683253 Loop time of 393.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.183 hours/ns, 2.544 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 | 392.1 | 392.1 | 392.1 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19116 | 0.19116 | 0.19116 | 0.0 | 0.05 Output | 0.00018155 | 0.00018155 | 0.00018155 | 0.0 | 0.00 Modify | 0.666 | 0.666 | 0.666 | 0.0 | 0.17 Other | | 0.1017 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 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: 559494.0 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.87350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.210469574998, Press = -0.60987841765873 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15322.259 -15322.259 -15483.789 -15483.789 312.49114 312.49114 59578.47 59578.47 78.683253 78.683253 55000 -15322.784 -15322.784 -15484.697 -15484.697 313.23299 313.23299 59580.285 59580.285 -153.01803 -153.01803 Loop time of 393.139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.205 hours/ns, 2.544 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 | 392.18 | 392.18 | 392.18 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18944 | 0.18944 | 0.18944 | 0.0 | 0.05 Output | 0.00018132 | 0.00018132 | 0.00018132 | 0.0 | 0.00 Modify | 0.66867 | 0.66867 | 0.66867 | 0.0 | 0.17 Other | | 0.1001 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 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: 559546.0 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.88650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199312145381, Press = -1.1030037024713 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15322.784 -15322.784 -15484.697 -15484.697 313.23299 313.23299 59580.285 59580.285 -153.01803 -153.01803 56000 -15323.573 -15323.573 -15483.551 -15483.551 309.4883 309.4883 59592.212 59592.212 -388.89419 -388.89419 Loop time of 393.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.269 hours/ns, 2.542 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 | 392.4 | 392.4 | 392.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19139 | 0.19139 | 0.19139 | 0.0 | 0.05 Output | 0.00017952 | 0.00017952 | 0.00017952 | 0.0 | 0.00 Modify | 0.67061 | 0.67061 | 0.67061 | 0.0 | 0.17 Other | | 0.1013 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 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: 559508.0 ave 559508 max 559508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559508 Ave neighs/atom = 139.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.219148153484, Press = -1.38603764113691 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15323.573 -15323.573 -15483.551 -15483.551 309.4883 309.4883 59592.212 59592.212 -388.89419 -388.89419 57000 -15318.08 -15318.08 -15485.054 -15485.054 323.02366 323.02366 59655.487 59655.487 -2318.1631 -2318.1631 Loop time of 393.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.296 hours/ns, 2.542 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 | 392.5 | 392.5 | 392.5 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1915 | 0.1915 | 0.1915 | 0.0 | 0.05 Output | 0.00017991 | 0.00017991 | 0.00017991 | 0.0 | 0.00 Modify | 0.67184 | 0.67184 | 0.67184 | 0.0 | 0.17 Other | | 0.1014 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 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: 559466.0 ave 559466 max 559466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559466 Ave neighs/atom = 139.86650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.239041695047, Press = -1.29664134179112 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15318.08 -15318.08 -15485.054 -15485.054 323.02366 323.02366 59655.487 59655.487 -2318.1631 -2318.1631 58000 -15326.182 -15326.182 -15484.319 -15484.319 305.92701 305.92701 59637.308 59637.308 -1800.7643 -1800.7643 Loop time of 393.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.348 hours/ns, 2.540 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 | 392.69 | 392.69 | 392.69 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19095 | 0.19095 | 0.19095 | 0.0 | 0.05 Output | 0.00017978 | 0.00017978 | 0.00017978 | 0.0 | 0.00 Modify | 0.67044 | 0.67044 | 0.67044 | 0.0 | 0.17 Other | | 0.1021 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 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: 559412.0 ave 559412 max 559412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559412 Ave neighs/atom = 139.85300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.253468866631, Press = -0.899429021166409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15326.182 -15326.182 -15484.319 -15484.319 305.92701 305.92701 59637.308 59637.308 -1800.7643 -1800.7643 59000 -15320.323 -15320.323 -15480.928 -15480.928 310.70245 310.70245 59622.394 59622.394 -1057.6203 -1057.6203 Loop time of 393.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.342 hours/ns, 2.540 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 | 392.67 | 392.67 | 392.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19228 | 0.19228 | 0.19228 | 0.0 | 0.05 Output | 0.00024174 | 0.00024174 | 0.00024174 | 0.0 | 0.00 Modify | 0.6701 | 0.6701 | 0.6701 | 0.0 | 0.17 Other | | 0.1013 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 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: 559456.0 ave 559456 max 559456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559456 Ave neighs/atom = 139.86400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.273105028054, Press = -0.783026439397027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15320.323 -15320.323 -15480.928 -15480.928 310.70245 310.70245 59622.394 59622.394 -1057.6203 -1057.6203 60000 -15323.462 -15323.462 -15485.058 -15485.058 312.619 312.619 59592.196 59592.196 -498.74358 -498.74358 Loop time of 393.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.211 hours/ns, 2.543 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 | 392.2 | 392.2 | 392.2 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19118 | 0.19118 | 0.19118 | 0.0 | 0.05 Output | 0.00018026 | 0.00018026 | 0.00018026 | 0.0 | 0.00 Modify | 0.67095 | 0.67095 | 0.67095 | 0.0 | 0.17 Other | | 0.1012 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 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: 559488.0 ave 559488 max 559488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559488 Ave neighs/atom = 139.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271464601981, Press = -0.387731229519405 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15323.462 -15323.462 -15485.058 -15485.058 312.619 312.619 59592.196 59592.196 -498.74358 -498.74358 61000 -15327.671 -15327.671 -15491.45 -15491.45 316.84195 316.84195 59575.688 59575.688 -764.53155 -764.53155 Loop time of 394.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.515 hours/ns, 2.536 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 | 393.29 | 393.29 | 393.29 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19026 | 0.19026 | 0.19026 | 0.0 | 0.05 Output | 0.00018053 | 0.00018053 | 0.00018053 | 0.0 | 0.00 Modify | 0.67299 | 0.67299 | 0.67299 | 0.0 | 0.17 Other | | 0.1005 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 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: 559462.0 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.86550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267801378113, Press = -0.689092761462001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15327.671 -15327.671 -15491.45 -15491.45 316.84195 316.84195 59575.688 59575.688 -764.53155 -764.53155 62000 -15320.949 -15320.949 -15484.501 -15484.501 316.40236 316.40236 59552.359 59552.359 872.43931 872.43931 Loop time of 393.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.342 hours/ns, 2.540 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 | 392.67 | 392.67 | 392.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19149 | 0.19149 | 0.19149 | 0.0 | 0.05 Output | 0.0001799 | 0.0001799 | 0.0001799 | 0.0 | 0.00 Modify | 0.67022 | 0.67022 | 0.67022 | 0.0 | 0.17 Other | | 0.1021 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 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: 559594.0 ave 559594 max 559594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559594 Ave neighs/atom = 139.89850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.24069282487, Press = -0.527377800686516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15320.949 -15320.949 -15484.501 -15484.501 316.40236 316.40236 59552.359 59552.359 872.43931 872.43931 63000 -15323.915 -15323.915 -15486.671 -15486.671 314.86403 314.86403 59556.262 59556.262 530.39285 530.39285 Loop time of 393.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.284 hours/ns, 2.542 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 | 392.46 | 392.46 | 392.46 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19203 | 0.19203 | 0.19203 | 0.0 | 0.05 Output | 0.00018087 | 0.00018087 | 0.00018087 | 0.0 | 0.00 Modify | 0.66943 | 0.66943 | 0.66943 | 0.0 | 0.17 Other | | 0.1019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 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: 559566.0 ave 559566 max 559566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559566 Ave neighs/atom = 139.89150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.237070965112, Press = -1.33165419862731 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15323.915 -15323.915 -15486.671 -15486.671 314.86403 314.86403 59556.262 59556.262 530.39285 530.39285 64000 -15325.202 -15325.202 -15485.726 -15485.726 310.54387 310.54387 59562.756 59562.756 390.18382 390.18382 Loop time of 393.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.324 hours/ns, 2.541 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 | 392.6 | 392.6 | 392.6 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19119 | 0.19119 | 0.19119 | 0.0 | 0.05 Output | 0.00017915 | 0.00017915 | 0.00017915 | 0.0 | 0.00 Modify | 0.6729 | 0.6729 | 0.6729 | 0.0 | 0.17 Other | | 0.1003 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 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: 559604.0 ave 559604 max 559604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559604 Ave neighs/atom = 139.90100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.272285244537, Press = -0.637644391697559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15325.202 -15325.202 -15485.726 -15485.726 310.54387 310.54387 59562.756 59562.756 390.18382 390.18382 65000 -15321.884 -15321.884 -15485.279 -15485.279 316.09958 316.09958 59563.677 59563.677 462.2499 462.2499 Loop time of 393.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.288 hours/ns, 2.542 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 | 392.47 | 392.47 | 392.47 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19249 | 0.19249 | 0.19249 | 0.0 | 0.05 Output | 0.00023828 | 0.00023828 | 0.00023828 | 0.0 | 0.00 Modify | 0.67165 | 0.67165 | 0.67165 | 0.0 | 0.17 Other | | 0.101 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 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: 559560.0 ave 559560 max 559560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559560 Ave neighs/atom = 139.89000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.274582717197, Press = -0.407240224957607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15321.884 -15321.884 -15485.279 -15485.279 316.09958 316.09958 59563.677 59563.677 462.2499 462.2499 66000 -15326.453 -15326.453 -15486.71 -15486.71 310.02845 310.02845 59565.56 59565.56 218.7885 218.7885 Loop time of 393.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 109.199 hours/ns, 2.544 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 | 392.15 | 392.15 | 392.15 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19126 | 0.19126 | 0.19126 | 0.0 | 0.05 Output | 0.00018126 | 0.00018126 | 0.00018126 | 0.0 | 0.00 Modify | 0.67216 | 0.67216 | 0.67216 | 0.0 | 0.17 Other | | 0.1016 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 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: 559536.0 ave 559536 max 559536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559536 Ave neighs/atom = 139.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.248564104216, Press = -0.521698532377785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15326.453 -15326.453 -15486.71 -15486.71 310.02845 310.02845 59565.56 59565.56 218.7885 218.7885 67000 -15322.52 -15322.52 -15485.964 -15485.964 316.19237 316.19237 59557.952 59557.952 382.42086 382.42086 Loop time of 432.545 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.151 hours/ns, 2.312 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 | 431.48 | 431.48 | 431.48 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20857 | 0.20857 | 0.20857 | 0.0 | 0.05 Output | 0.0001693 | 0.0001693 | 0.0001693 | 0.0 | 0.00 Modify | 0.75131 | 0.75131 | 0.75131 | 0.0 | 0.17 Other | | 0.1068 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 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: 559588.0 ave 559588 max 559588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559588 Ave neighs/atom = 139.89700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.219919467782, Press = -0.43379003108475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15322.52 -15322.52 -15485.964 -15485.964 316.19237 316.19237 59557.952 59557.952 382.42086 382.42086 68000 -15323.094 -15323.094 -15486.132 -15486.132 315.40807 315.40807 59557.764 59557.764 473.08213 473.08213 Loop time of 462.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.568 hours/ns, 2.161 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 | 461.68 | 461.68 | 461.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22289 | 0.22289 | 0.22289 | 0.0 | 0.05 Output | 0.00017303 | 0.00017303 | 0.00017303 | 0.0 | 0.00 Modify | 0.82597 | 0.82597 | 0.82597 | 0.0 | 0.18 Other | | 0.1129 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 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: 559516.0 ave 559516 max 559516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559516 Ave neighs/atom = 139.87900 Neighbor list builds = 0 Dangerous builds = 0 59576.8118379953 LAMMPS calculation completed