LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66167.2499448559 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_616482358807_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.25 66167.25 2779.9252 2779.9252 1000 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 Loop time of 57.2723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.509 ns/day, 15.909 hours/ns, 17.460 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.118 | 57.118 | 57.118 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022691 | 0.022691 | 0.022691 | 0.0 | 0.04 Output | 0.00016965 | 0.00016965 | 0.00016965 | 0.0 | 0.00 Modify | 0.11998 | 0.11998 | 0.11998 | 0.0 | 0.21 Other | | 0.01112 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13075.332 -13075.332 -13255.138 -13255.138 347.8471 347.8471 67710.433 67710.433 -1538.9085 -1538.9085 2000 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31245 218.31245 Loop time of 63.0652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.518 hours/ns, 15.857 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.912 | 62.912 | 62.912 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.04 Output | 0.00015674 | 0.00015674 | 0.00015674 | 0.0 | 0.00 Modify | 0.11945 | 0.11945 | 0.11945 | 0.0 | 0.19 Other | | 0.01142 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277944 ave 277944 max 277944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277944 Ave neighs/atom = 69.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13094.78 -13094.78 -13266.554 -13266.554 332.30904 332.30904 67471.76 67471.76 218.31245 218.31245 3000 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99509 222.99509 Loop time of 63.3555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.599 hours/ns, 15.784 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.202 | 63.202 | 63.202 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.04 Output | 8.6002e-05 | 8.6002e-05 | 8.6002e-05 | 0.0 | 0.00 Modify | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.19 Other | | 0.01097 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280600 ave 280600 max 280600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280600 Ave neighs/atom = 70.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13081.147 -13081.147 -13252.397 -13252.397 331.29504 331.29504 67556.434 67556.434 222.99509 222.99509 4000 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21553 -234.21553 Loop time of 63.081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.523 hours/ns, 15.853 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.929 | 62.929 | 62.929 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.04 Output | 9.1872e-05 | 9.1872e-05 | 9.1872e-05 | 0.0 | 0.00 Modify | 0.11911 | 0.11911 | 0.11911 | 0.0 | 0.19 Other | | 0.01092 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279128 ave 279128 max 279128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279128 Ave neighs/atom = 69.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13091.546 -13091.546 -13261.599 -13261.599 328.97885 328.97885 67536.983 67536.983 -234.21553 -234.21553 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83331 336.83331 67526.848 67526.848 43.342877 43.342877 Loop time of 63.1665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.546 hours/ns, 15.831 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 | 63.016 | 63.016 | 63.016 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 0.03 Output | 4.9263e-05 | 4.9263e-05 | 4.9263e-05 | 0.0 | 0.00 Modify | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.19 Other | | 0.01067 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279716 ave 279716 max 279716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279716 Ave neighs/atom = 69.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.076764452366, Press = -155.577772283408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83331 336.83331 67526.848 67526.848 43.342877 43.342877 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00232 -412.00232 Loop time of 63.1426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.540 hours/ns, 15.837 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.987 | 62.987 | 62.987 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.04 Output | 5.3731e-05 | 5.3731e-05 | 5.3731e-05 | 0.0 | 0.00 Modify | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.19 Other | | 0.01086 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279662 ave 279662 max 279662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279662 Ave neighs/atom = 69.9155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721096295777, Press = 14.8609616309605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00232 -412.00232 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.45281 332.45281 67451.203 67451.203 832.23778 832.23778 Loop time of 63.1713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.548 hours/ns, 15.830 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 | 63.017 | 63.017 | 63.017 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.03 Output | 5.3401e-05 | 5.3401e-05 | 5.3401e-05 | 0.0 | 0.00 Modify | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.19 Other | | 0.01089 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279358 ave 279358 max 279358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279358 Ave neighs/atom = 69.8395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.2072048357, Press = -20.0077084491081 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.45281 332.45281 67451.203 67451.203 832.23778 832.23778 8000 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0263 -1389.0263 Loop time of 63.2058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.557 hours/ns, 15.821 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.051 | 63.051 | 63.051 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021966 | 0.021966 | 0.021966 | 0.0 | 0.03 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.19 Other | | 0.01078 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280514 ave 280514 max 280514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280514 Ave neighs/atom = 70.1285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932388222818, Press = 6.96142285487547 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.107 -13087.107 -13255.957 -13255.957 326.65257 326.65257 67669.13 67669.13 -1389.0263 -1389.0263 9000 -13091.531 -13091.531 -13261.172 -13261.172 328.18288 328.18288 67428.825 67428.825 954.72905 954.72905 Loop time of 62.9588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.372 ns/day, 17.489 hours/ns, 15.883 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.804 | 62.804 | 62.804 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022095 | 0.022095 | 0.022095 | 0.0 | 0.04 Output | 8.502e-05 | 8.502e-05 | 8.502e-05 | 0.0 | 0.00 Modify | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.19 Other | | 0.01052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278096 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 69.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691169882067, Press = -1.64761690592323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13091.531 -13091.531 -13261.172 -13261.172 328.18288 328.18288 67428.825 67428.825 954.72905 954.72905 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.1552 334.1552 67589.821 67589.821 -722.64757 -722.64757 Loop time of 63.2796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.578 hours/ns, 15.803 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.124 | 63.124 | 63.124 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.04 Output | 4.9313e-05 | 4.9313e-05 | 4.9313e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.19 Other | | 0.011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280390 ave 280390 max 280390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280390 Ave neighs/atom = 70.0975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.429301139656, Press = -1.63277834921327 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.1552 334.1552 67589.821 67589.821 -722.64757 -722.64757 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8094 566.8094 Loop time of 63.0888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.525 hours/ns, 15.851 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.934 | 62.934 | 62.934 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.03 Output | 0.00012232 | 0.00012232 | 0.00012232 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.19 Other | | 0.01093 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279172 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.409156854869, Press = 1.39601327590321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8094 566.8094 12000 -13087.222 -13087.222 -13259.121 -13259.121 332.55076 332.55076 67574.858 67574.858 -420.90115 -420.90115 Loop time of 63.486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.635 hours/ns, 15.751 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 | 63.329 | 63.329 | 63.329 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022334 | 0.022334 | 0.022334 | 0.0 | 0.04 Output | 0.00016604 | 0.00016604 | 0.00016604 | 0.0 | 0.00 Modify | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.19 Other | | 0.01111 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280244 ave 280244 max 280244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280244 Ave neighs/atom = 70.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.171938319284, Press = -3.21810151000863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13087.222 -13087.222 -13259.121 -13259.121 332.55076 332.55076 67574.858 67574.858 -420.90115 -420.90115 13000 -13089.219 -13089.219 -13262.85 -13262.85 335.90106 335.90106 67490.851 67490.851 256.5616 256.5616 Loop time of 63.1975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.555 hours/ns, 15.823 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 | 63.043 | 63.043 | 63.043 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021993 | 0.021993 | 0.021993 | 0.0 | 0.03 Output | 0.00014576 | 0.00014576 | 0.00014576 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.19 Other | | 0.01083 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279318 ave 279318 max 279318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279318 Ave neighs/atom = 69.8295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.233505499218, Press = 4.84645266646145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13089.219 -13089.219 -13262.85 -13262.85 335.90106 335.90106 67490.851 67490.851 256.5616 256.5616 14000 -13086.705 -13086.705 -13259.71 -13259.71 334.68946 334.68946 67534.623 67534.623 -34.333772 -34.333772 Loop time of 63.5479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.652 hours/ns, 15.736 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 | 63.392 | 63.392 | 63.392 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 0.03 Output | 4.8972e-05 | 4.8972e-05 | 4.8972e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.19 Other | | 0.01097 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279930 ave 279930 max 279930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279930 Ave neighs/atom = 69.9825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.168121553606, Press = -6.88489278715668 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13086.705 -13086.705 -13259.71 -13259.71 334.68946 334.68946 67534.623 67534.623 -34.333772 -34.333772 15000 -13091.208 -13091.208 -13258.398 -13258.398 323.44106 323.44106 67578.093 67578.093 -589.10683 -589.10683 Loop time of 63.3748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.604 hours/ns, 15.779 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 | 63.219 | 63.219 | 63.219 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 0.03 Output | 9.8776e-05 | 9.8776e-05 | 9.8776e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 0.19 Other | | 0.01097 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279866 ave 279866 max 279866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279866 Ave neighs/atom = 69.9665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.262927163699, Press = 2.90772232785346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13091.208 -13091.208 -13258.398 -13258.398 323.44106 323.44106 67578.093 67578.093 -589.10683 -589.10683 16000 -13084.306 -13084.306 -13260.263 -13260.263 340.40086 340.40086 67482.39 67482.39 557.23825 557.23825 Loop time of 63.1807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.550 hours/ns, 15.828 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 | 63.025 | 63.025 | 63.025 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 0.03 Output | 5.5345e-05 | 5.5345e-05 | 5.5345e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.19 Other | | 0.01088 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279172 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.251090801623, Press = -0.838706492872338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13084.306 -13084.306 -13260.263 -13260.263 340.40086 340.40086 67482.39 67482.39 557.23825 557.23825 17000 -13091.93 -13091.93 -13262.393 -13262.393 329.77186 329.77186 67587.526 67587.526 -846.98002 -846.98002 Loop time of 63.2023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.556 hours/ns, 15.822 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 | 63.048 | 63.048 | 63.048 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021923 | 0.021923 | 0.021923 | 0.0 | 0.03 Output | 9.4478e-05 | 9.4478e-05 | 9.4478e-05 | 0.0 | 0.00 Modify | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.19 Other | | 0.01094 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280254 ave 280254 max 280254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280254 Ave neighs/atom = 70.0635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.156460040058, Press = 0.152761608919976 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13091.93 -13091.93 -13262.393 -13262.393 329.77186 329.77186 67587.526 67587.526 -846.98002 -846.98002 18000 -13086.45 -13086.45 -13260.154 -13260.154 336.04142 336.04142 67465.102 67465.102 708.19322 708.19322 Loop time of 63.2678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 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 | 63.112 | 63.112 | 63.112 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022229 | 0.022229 | 0.022229 | 0.0 | 0.04 Output | 5.0525e-05 | 5.0525e-05 | 5.0525e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 0.19 Other | | 0.01106 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279310 ave 279310 max 279310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279310 Ave neighs/atom = 69.8275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.183316200826, Press = 0.700679769178694 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13086.45 -13086.45 -13260.154 -13260.154 336.04142 336.04142 67465.102 67465.102 708.19322 708.19322 19000 -13093.38 -13093.38 -13263.823 -13263.823 329.73213 329.73213 67580.089 67580.089 -908.86446 -908.86446 Loop time of 63.2817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.578 hours/ns, 15.802 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 | 63.127 | 63.127 | 63.127 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021898 | 0.021898 | 0.021898 | 0.0 | 0.03 Output | 0.00017033 | 0.00017033 | 0.00017033 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.19 Other | | 0.01087 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280432 ave 280432 max 280432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280432 Ave neighs/atom = 70.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.069593022077, Press = -2.11228383032915 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13093.38 -13093.38 -13263.823 -13263.823 329.73213 329.73213 67580.089 67580.089 -908.86446 -908.86446 20000 -13084.82 -13084.82 -13257.963 -13257.963 334.95867 334.95867 67491.353 67491.353 536.73328 536.73328 Loop time of 63.2524 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.570 hours/ns, 15.810 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 | 63.097 | 63.097 | 63.097 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 0.03 Output | 5.6005e-05 | 5.6005e-05 | 5.6005e-05 | 0.0 | 0.00 Modify | 0.1223 | 0.1223 | 0.1223 | 0.0 | 0.19 Other | | 0.01081 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279434 ave 279434 max 279434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279434 Ave neighs/atom = 69.8585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.108703154144, Press = 4.53832425378187 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13084.82 -13084.82 -13257.963 -13257.963 334.95867 334.95867 67491.353 67491.353 536.73328 536.73328 21000 -13085.645 -13085.645 -13259.748 -13259.748 336.81328 336.81328 67521.503 67521.503 176.20187 176.20187 Loop time of 63.1861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.552 hours/ns, 15.826 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 | 63.03 | 63.03 | 63.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022242 | 0.022242 | 0.022242 | 0.0 | 0.04 Output | 5.9902e-05 | 5.9902e-05 | 5.9902e-05 | 0.0 | 0.00 Modify | 0.12285 | 0.12285 | 0.12285 | 0.0 | 0.19 Other | | 0.01093 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280072 ave 280072 max 280072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280072 Ave neighs/atom = 70.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.089533805207, Press = -1.76578593171145 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13085.645 -13085.645 -13259.748 -13259.748 336.81328 336.81328 67521.503 67521.503 176.20187 176.20187 22000 -13082.133 -13082.133 -13259.764 -13259.764 343.63912 343.63912 67596.656 67596.656 -673.3523 -673.3523 Loop time of 63.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 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 | 63.112 | 63.112 | 63.112 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.03 Output | 4.5306e-05 | 4.5306e-05 | 4.5306e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.19 Other | | 0.01078 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279848 ave 279848 max 279848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279848 Ave neighs/atom = 69.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.216780836529, Press = 0.620339786393502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13082.133 -13082.133 -13259.764 -13259.764 343.63912 343.63912 67596.656 67596.656 -673.3523 -673.3523 23000 -13090.024 -13090.024 -13261.912 -13261.912 332.529 332.529 67488.716 67488.716 294.09892 294.09892 Loop time of 63.1888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.552 hours/ns, 15.826 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 | 63.035 | 63.035 | 63.035 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.03 Output | 5.2629e-05 | 5.2629e-05 | 5.2629e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.19 Other | | 0.01073 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279222 ave 279222 max 279222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279222 Ave neighs/atom = 69.8055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.317669939594, Press = -0.399322483216235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13090.024 -13090.024 -13261.912 -13261.912 332.529 332.529 67488.716 67488.716 294.09892 294.09892 24000 -13082.931 -13082.931 -13259.036 -13259.036 340.68654 340.68654 67593.17 67593.17 -590.0055 -590.0055 Loop time of 63.3224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.590 hours/ns, 15.792 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 | 63.168 | 63.168 | 63.168 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 0.03 Output | 5.8971e-05 | 5.8971e-05 | 5.8971e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.19 Other | | 0.01086 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280046 ave 280046 max 280046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280046 Ave neighs/atom = 70.0115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.484087523991, Press = 0.338286255621863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13082.931 -13082.931 -13259.036 -13259.036 340.68654 340.68654 67593.17 67593.17 -590.0055 -590.0055 25000 -13088.723 -13088.723 -13260.31 -13260.31 331.94596 331.94596 67413.185 67413.185 1233.9326 1233.9326 Loop time of 63.2578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.572 hours/ns, 15.808 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 | 63.102 | 63.102 | 63.102 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.03 Output | 0.00011987 | 0.00011987 | 0.00011987 | 0.0 | 0.00 Modify | 0.12236 | 0.12236 | 0.12236 | 0.0 | 0.19 Other | | 0.01099 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279274 ave 279274 max 279274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279274 Ave neighs/atom = 69.8185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570260810803, Press = -0.505115975615763 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13088.723 -13088.723 -13260.31 -13260.31 331.94596 331.94596 67413.185 67413.185 1233.9326 1233.9326 26000 -13080.565 -13080.565 -13254.972 -13254.972 337.4008 337.4008 67661.674 67661.674 -1166.2185 -1166.2185 Loop time of 63.2432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.568 hours/ns, 15.812 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 | 63.088 | 63.088 | 63.088 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.03 Output | 4.4854e-05 | 4.4854e-05 | 4.4854e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.19 Other | | 0.01089 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280396 ave 280396 max 280396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280396 Ave neighs/atom = 70.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.636521892873, Press = 0.210013954335378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13080.565 -13080.565 -13254.972 -13254.972 337.4008 337.4008 67661.674 67661.674 -1166.2185 -1166.2185 27000 -13088.626 -13088.626 -13258.695 -13258.695 329.0116 329.0116 67444.421 67444.421 1058.3602 1058.3602 Loop time of 63.1381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.538 hours/ns, 15.838 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 | 62.984 | 62.984 | 62.984 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.03 Output | 5.1236e-05 | 5.1236e-05 | 5.1236e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.19 Other | | 0.01076 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278316 ave 278316 max 278316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278316 Ave neighs/atom = 69.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.743122233363, Press = 0.701454225830183 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13088.626 -13088.626 -13258.695 -13258.695 329.0116 329.0116 67444.421 67444.421 1058.3602 1058.3602 28000 -13083.343 -13083.343 -13257.571 -13257.571 337.05557 337.05557 67613.382 67613.382 -762.43643 -762.43643 Loop time of 63.471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.631 hours/ns, 15.755 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 | 63.316 | 63.316 | 63.316 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022098 | 0.022098 | 0.022098 | 0.0 | 0.03 Output | 4.4724e-05 | 4.4724e-05 | 4.4724e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.19 Other | | 0.01083 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280588 ave 280588 max 280588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280588 Ave neighs/atom = 70.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807702740821, Press = -1.32052272790332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13083.343 -13083.343 -13257.571 -13257.571 337.05557 337.05557 67613.382 67613.382 -762.43643 -762.43643 29000 -13088.798 -13088.798 -13262.816 -13262.816 336.64961 336.64961 67494.147 67494.147 232.52475 232.52475 Loop time of 63.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.602 hours/ns, 15.781 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 | 63.211 | 63.211 | 63.211 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 0.03 Output | 0.00011226 | 0.00011226 | 0.00011226 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.19 Other | | 0.01084 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278942 ave 278942 max 278942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278942 Ave neighs/atom = 69.7355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761434319791, Press = 1.55781882656991 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13088.798 -13088.798 -13262.816 -13262.816 336.64961 336.64961 67494.147 67494.147 232.52475 232.52475 30000 -13089.34 -13089.34 -13260.85 -13260.85 331.79628 331.79628 67520.045 67520.045 -1.8987488 -1.8987488 Loop time of 63.3642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.601 hours/ns, 15.782 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 | 63.209 | 63.209 | 63.209 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022006 | 0.022006 | 0.022006 | 0.0 | 0.03 Output | 5.2088e-05 | 5.2088e-05 | 5.2088e-05 | 0.0 | 0.00 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.19 Other | | 0.01092 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279928 ave 279928 max 279928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279928 Ave neighs/atom = 69.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808687803593, Press = -1.23239634557342 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13089.34 -13089.34 -13260.85 -13260.85 331.79628 331.79628 67520.045 67520.045 -1.8987488 -1.8987488 31000 -13088.575 -13088.575 -13258.958 -13258.958 329.61702 329.61702 67547.775 67547.775 -123.16397 -123.16397 Loop time of 63.4175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.616 hours/ns, 15.769 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 | 63.262 | 63.262 | 63.262 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.04 Output | 0.00013409 | 0.00013409 | 0.00013409 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.19 Other | | 0.01098 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279684 ave 279684 max 279684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279684 Ave neighs/atom = 69.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831926360529, Press = 0.703924847058994 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13088.575 -13088.575 -13258.958 -13258.958 329.61702 329.61702 67547.775 67547.775 -123.16397 -123.16397 32000 -13084.293 -13084.293 -13259.377 -13259.377 338.71302 338.71302 67502.264 67502.264 395.50108 395.50108 Loop time of 63.2453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.568 hours/ns, 15.811 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 | 63.092 | 63.092 | 63.092 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.03 Output | 4.5355e-05 | 4.5355e-05 | 4.5355e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.19 Other | | 0.01056 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279678 ave 279678 max 279678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279678 Ave neighs/atom = 69.9195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921233010289, Press = -0.59137448818497 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13084.293 -13084.293 -13259.377 -13259.377 338.71302 338.71302 67502.264 67502.264 395.50108 395.50108 33000 -13085.273 -13085.273 -13257.584 -13257.584 333.34736 333.34736 67620.782 67620.782 -841.76818 -841.76818 Loop time of 63.3348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.593 hours/ns, 15.789 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 | 63.18 | 63.18 | 63.18 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 0.03 Output | 4.3361e-05 | 4.3361e-05 | 4.3361e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.19 Other | | 0.01082 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279968 ave 279968 max 279968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279968 Ave neighs/atom = 69.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.964830333705, Press = 0.621644061960965 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13085.273 -13085.273 -13257.584 -13257.584 333.34736 333.34736 67620.782 67620.782 -841.76818 -841.76818 34000 -13091.565 -13091.565 -13262.122 -13262.122 329.95492 329.95492 67345.028 67345.028 1937.1428 1937.1428 Loop time of 63.6374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.677 hours/ns, 15.714 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 | 63.481 | 63.481 | 63.481 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 0.03 Output | 5.3451e-05 | 5.3451e-05 | 5.3451e-05 | 0.0 | 0.00 Modify | 0.12302 | 0.12302 | 0.12302 | 0.0 | 0.19 Other | | 0.01105 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278766 ave 278766 max 278766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278766 Ave neighs/atom = 69.6915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.996423380275, Press = -0.388814389286775 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13091.565 -13091.565 -13262.122 -13262.122 329.95492 329.95492 67345.028 67345.028 1937.1428 1937.1428 35000 -13084.543 -13084.543 -13256.605 -13256.605 332.86486 332.86486 67641.817 67641.817 -1029.7948 -1029.7948 Loop time of 63.8491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.736 hours/ns, 15.662 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 | 63.695 | 63.695 | 63.695 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 0.03 Output | 5.4092e-05 | 5.4092e-05 | 5.4092e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.19 Other | | 0.01048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281226 ave 281226 max 281226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281226 Ave neighs/atom = 70.3065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.928682794358, Press = -0.373250297718511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13084.543 -13084.543 -13256.605 -13256.605 332.86486 332.86486 67641.817 67641.817 -1029.7948 -1029.7948 36000 -13093.116 -13093.116 -13262.222 -13262.222 327.14705 327.14705 67467.611 67467.611 493.84062 493.84062 Loop time of 63.5747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.660 hours/ns, 15.730 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 | 63.42 | 63.42 | 63.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.03 Output | 5.313e-05 | 5.313e-05 | 5.313e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 0.19 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278586 ave 278586 max 278586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278586 Ave neighs/atom = 69.6465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910875205626, Press = 0.431453300737081 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13093.116 -13093.116 -13262.222 -13262.222 327.14705 327.14705 67467.611 67467.611 493.84062 493.84062 37000 -13085.822 -13085.822 -13257.814 -13257.814 332.73074 332.73074 67561.098 67561.098 -205.45335 -205.45335 Loop time of 63.9759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.771 hours/ns, 15.631 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 | 63.82 | 63.82 | 63.82 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02198 | 0.02198 | 0.02198 | 0.0 | 0.03 Output | 6.1746e-05 | 6.1746e-05 | 6.1746e-05 | 0.0 | 0.00 Modify | 0.1229 | 0.1229 | 0.1229 | 0.0 | 0.19 Other | | 0.01068 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280272 ave 280272 max 280272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280272 Ave neighs/atom = 70.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867992240755, Press = -0.528023019569738 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13085.822 -13085.822 -13257.814 -13257.814 332.73074 332.73074 67561.098 67561.098 -205.45335 -205.45335 38000 -13090.332 -13090.332 -13260.901 -13260.901 329.97904 329.97904 67515.083 67515.083 118.44666 118.44666 Loop time of 63.6208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.672 hours/ns, 15.718 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 | 63.466 | 63.466 | 63.466 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.03 Output | 9.1442e-05 | 9.1442e-05 | 9.1442e-05 | 0.0 | 0.00 Modify | 0.12242 | 0.12242 | 0.12242 | 0.0 | 0.19 Other | | 0.01072 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279278 ave 279278 max 279278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279278 Ave neighs/atom = 69.8195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840537136557, Press = 0.717420765459983 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13090.332 -13090.332 -13260.901 -13260.901 329.97904 329.97904 67515.083 67515.083 118.44666 118.44666 39000 -13088.009 -13088.009 -13257.713 -13257.713 328.30448 328.30448 67532.366 67532.366 140.2784 140.2784 Loop time of 63.7242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 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 | 63.57 | 63.57 | 63.57 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 0.03 Output | 5.6596e-05 | 5.6596e-05 | 5.6596e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.19 Other | | 0.01058 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279808 ave 279808 max 279808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279808 Ave neighs/atom = 69.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879641823077, Press = -0.94816960459385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13088.009 -13088.009 -13257.713 -13257.713 328.30448 328.30448 67532.366 67532.366 140.2784 140.2784 40000 -13081.412 -13081.412 -13256.616 -13256.616 338.94333 338.94333 67617.655 67617.655 -683.29075 -683.29075 Loop time of 63.5866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.663 hours/ns, 15.727 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 | 63.433 | 63.433 | 63.433 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 0.03 Output | 5.318e-05 | 5.318e-05 | 5.318e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.19 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279740 ave 279740 max 279740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279740 Ave neighs/atom = 69.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907331609466, Press = 1.15675057384392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13081.412 -13081.412 -13256.616 -13256.616 338.94333 338.94333 67617.655 67617.655 -683.29075 -683.29075 41000 -13087.416 -13087.416 -13258.526 -13258.526 331.02353 331.02353 67444.33 67444.33 1046.2411 1046.2411 Loop time of 63.9537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.765 hours/ns, 15.636 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 | 63.797 | 63.797 | 63.797 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022215 | 0.022215 | 0.022215 | 0.0 | 0.03 Output | 4.1007e-05 | 4.1007e-05 | 4.1007e-05 | 0.0 | 0.00 Modify | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.19 Other | | 0.01063 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNgh 282450 ave 282450 max 282450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282450 Ave neighs/atom = 70.6125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.025347002183, Press = 0.297540392316527 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13135.847 -13135.847 -13286.665 -13286.665 291.76881 291.76881 67309.692 67309.692 226.44118 226.44118 42000 -13129.826 -13129.826 -13283.124 -13283.124 296.56541 296.56541 67258.912 67258.912 1073.0191 1073.0191 Loop time of 63.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 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 | 63.447 | 63.447 | 63.447 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.03 Output | 4.0155e-05 | 4.0155e-05 | 4.0155e-05 | 0.0 | 0.00 Modify | 0.12258 | 0.12258 | 0.12258 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282726 ave 282726 max 282726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282726 Ave neighs/atom = 70.6815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.012710920173, Press = 0.22133724649144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13129.826 -13129.826 -13283.124 -13283.124 296.56541 296.56541 67258.912 67258.912 1073.0191 1073.0191 43000 -13138.174 -13138.174 -13285.657 -13285.657 285.31524 285.31524 67226.499 67226.499 1190.6025 1190.6025 Loop time of 63.5736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.659 hours/ns, 15.730 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 | 63.419 | 63.419 | 63.419 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.03 Output | 4.0176e-05 | 4.0176e-05 | 4.0176e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.19 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283346 ave 283346 max 283346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283346 Ave neighs/atom = 70.8365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.97739183811, Press = -0.780621114719207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13138.174 -13138.174 -13285.657 -13285.657 285.31524 285.31524 67226.499 67226.499 1190.6025 1190.6025 44000 -13130.174 -13130.174 -13283.117 -13283.117 295.87855 295.87855 67355.158 67355.158 -6.9020674 -6.9020674 Loop time of 63.3993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.611 hours/ns, 15.773 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 | 63.245 | 63.245 | 63.245 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 0.03 Output | 3.9754e-05 | 3.9754e-05 | 3.9754e-05 | 0.0 | 0.00 Modify | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283474 ave 283474 max 283474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283474 Ave neighs/atom = 70.8685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934025187193, Press = -0.639411749807102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13130.174 -13130.174 -13283.117 -13283.117 295.87855 295.87855 67355.158 67355.158 -6.9020674 -6.9020674 45000 -13135.903 -13135.903 -13285.541 -13285.541 289.48463 289.48463 67344.573 67344.573 -116.54352 -116.54352 Loop time of 63.5248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.646 hours/ns, 15.742 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 | 63.37 | 63.37 | 63.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.03 Output | 3.9825e-05 | 3.9825e-05 | 3.9825e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282386 ave 282386 max 282386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282386 Ave neighs/atom = 70.5965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916419004833, Press = -0.405315303240614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13135.903 -13135.903 -13285.541 -13285.541 289.48463 289.48463 67344.573 67344.573 -116.54352 -116.54352 46000 -13132.977 -13132.977 -13283.692 -13283.692 291.56918 291.56918 67371.432 67371.432 -278.81594 -278.81594 Loop time of 63.5022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.640 hours/ns, 15.747 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 | 63.348 | 63.348 | 63.348 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.03 Output | 3.8663e-05 | 3.8663e-05 | 3.8663e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282432 ave 282432 max 282432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282432 Ave neighs/atom = 70.608 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901973774788, Press = -0.227401861376063 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13132.977 -13132.977 -13283.692 -13283.692 291.56918 291.56918 67371.432 67371.432 -278.81594 -278.81594 47000 -13130.53 -13130.53 -13280.424 -13280.424 289.98021 289.98021 67425.233 67425.233 -641.58584 -641.58584 Loop time of 63.5592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.655 hours/ns, 15.733 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 | 63.405 | 63.405 | 63.405 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.03 Output | 3.6358e-05 | 3.6358e-05 | 3.6358e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.19 Other | | 0.01042 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282330 ave 282330 max 282330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282330 Ave neighs/atom = 70.5825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940687524458, Press = -0.143535812867192 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13130.53 -13130.53 -13280.424 -13280.424 289.98021 289.98021 67425.233 67425.233 -641.58584 -641.58584 48000 -13127.564 -13127.564 -13280.493 -13280.493 295.85198 295.85198 67443.222 67443.222 -829.58175 -829.58175 Loop time of 63.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.531 hours/ns, 15.845 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 | 62.957 | 62.957 | 62.957 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02181 | 0.02181 | 0.02181 | 0.0 | 0.03 Output | 3.8042e-05 | 3.8042e-05 | 3.8042e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.19 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281448 ave 281448 max 281448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281448 Ave neighs/atom = 70.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972084974892, Press = 0.359006728784176 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13127.564 -13127.564 -13280.493 -13280.493 295.85198 295.85198 67443.222 67443.222 -829.58175 -829.58175 49000 -13131.02 -13131.02 -13280.856 -13280.856 289.86882 289.86882 67345.693 67345.693 197.41675 197.41675 Loop time of 63.2992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.583 hours/ns, 15.798 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 | 63.146 | 63.146 | 63.146 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.03 Output | 3.8002e-05 | 3.8002e-05 | 3.8002e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.19 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281480 ave 281480 max 281480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281480 Ave neighs/atom = 70.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.011400803473, Press = 0.767888460415261 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13131.02 -13131.02 -13280.856 -13280.856 289.86882 289.86882 67345.693 67345.693 197.41675 197.41675 50000 -13128.407 -13128.407 -13280.178 -13280.178 293.61228 293.61228 67281.721 67281.721 967.23362 967.23362 Loop time of 63.5545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.654 hours/ns, 15.735 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 | 63.4 | 63.4 | 63.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.03 Output | 3.721e-05 | 3.721e-05 | 3.721e-05 | 0.0 | 0.00 Modify | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282292 ave 282292 max 282292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282292 Ave neighs/atom = 70.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01676297187, Press = 0.36123406043208 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13128.407 -13128.407 -13280.178 -13280.178 293.61228 293.61228 67281.721 67281.721 967.23362 967.23362 51000 -13129.721 -13129.721 -13279.99 -13279.99 290.70608 290.70608 67294.53 67294.53 838.11148 838.11148 Loop time of 63.7022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.695 hours/ns, 15.698 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 | 63.548 | 63.548 | 63.548 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.03 Output | 3.8572e-05 | 3.8572e-05 | 3.8572e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282618 ave 282618 max 282618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282618 Ave neighs/atom = 70.6545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.072816540954, Press = -0.29317442787254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13129.721 -13129.721 -13279.99 -13279.99 290.70608 290.70608 67294.53 67294.53 838.11148 838.11148 52000 -13133.765 -13133.765 -13283.15 -13283.15 288.99508 288.99508 67346.845 67346.845 7.4713277 7.4713277 Loop time of 63.4152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.615 hours/ns, 15.769 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 | 63.261 | 63.261 | 63.261 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 0.03 Output | 3.8793e-05 | 3.8793e-05 | 3.8793e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282700 ave 282700 max 282700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282700 Ave neighs/atom = 70.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078131593202, Press = -0.389921927896569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13133.765 -13133.765 -13283.15 -13283.15 288.99508 288.99508 67346.845 67346.845 7.4713277 7.4713277 53000 -13128.704 -13128.704 -13280.386 -13280.386 293.43934 293.43934 67403.838 67403.838 -447.54845 -447.54845 Loop time of 63.5739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.659 hours/ns, 15.730 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 | 63.42 | 63.42 | 63.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.03 Output | 3.9224e-05 | 3.9224e-05 | 3.9224e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282344 ave 282344 max 282344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282344 Ave neighs/atom = 70.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.076980596827, Press = -0.241395730316112 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13128.704 -13128.704 -13280.386 -13280.386 293.43934 293.43934 67403.838 67403.838 -447.54845 -447.54845 54000 -13135.348 -13135.348 -13281.287 -13281.287 282.32941 282.32941 67369.773 67369.773 -171.25568 -171.25568 Loop time of 63.0828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.523 hours/ns, 15.852 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 | 62.93 | 62.93 | 62.93 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021484 | 0.021484 | 0.021484 | 0.0 | 0.03 Output | 3.6398e-05 | 3.6398e-05 | 3.6398e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.19 Other | | 0.01024 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281442 ave 281442 max 281442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281442 Ave neighs/atom = 70.3605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.078743984126, Press = 0.378442953203937 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13135.348 -13135.348 -13281.287 -13281.287 282.32941 282.32941 67369.773 67369.773 -171.25568 -171.25568 55000 -13128.743 -13128.743 -13281.822 -13281.822 296.14305 296.14305 67285.663 67285.663 918.58856 918.58856 Loop time of 63.3307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 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 | 63.177 | 63.177 | 63.177 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.03 Output | 3.5677e-05 | 3.5677e-05 | 3.5677e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.19 Other | | 0.01026 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282072 ave 282072 max 282072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282072 Ave neighs/atom = 70.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041668505915, Press = 0.700843799629844 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13128.743 -13128.743 -13281.822 -13281.822 296.14305 296.14305 67285.663 67285.663 918.58856 918.58856 56000 -13134.705 -13134.705 -13283.116 -13283.116 287.11224 287.11224 67227.097 67227.097 1398.8933 1398.8933 Loop time of 63.5403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.650 hours/ns, 15.738 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 | 63.386 | 63.386 | 63.386 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.03 Output | 4.263e-05 | 4.263e-05 | 4.263e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.19 Other | | 0.01027 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283052 ave 283052 max 283052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283052 Ave neighs/atom = 70.763 Neighbor list builds = 0 Dangerous builds = 0 67359.7583366955 LAMMPS calculation completed