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 = 0.000 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_876687166519_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 57.4593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.504 ns/day, 15.961 hours/ns, 17.404 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 | 57.306 | 57.306 | 57.306 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022265 | 0.022265 | 0.022265 | 0.0 | 0.04 Output | 0.00013727 | 0.00013727 | 0.00013727 | 0.0 | 0.00 Modify | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.21 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: 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 61.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.035 hours/ns, 16.306 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 | 61.175 | 61.175 | 61.175 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 0.04 Output | 8.0061e-05 | 8.0061e-05 | 8.0061e-05 | 0.0 | 0.00 Modify | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.19 Other | | 0.01049 | | | 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 61.3719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.048 hours/ns, 16.294 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 | 61.222 | 61.222 | 61.222 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021682 | 0.021682 | 0.021682 | 0.0 | 0.04 Output | 6.0584e-05 | 6.0584e-05 | 6.0584e-05 | 0.0 | 0.00 Modify | 0.1181 | 0.1181 | 0.1181 | 0.0 | 0.19 Other | | 0.01046 | | | 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 ... updatete 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 -13148.555 -13148.555 -13286.704 -13286.704 267.25761 267.25761 67264.926 67264.926 488.09477 488.09477 4000 -13155.153 -13155.153 -13294.877 -13294.877 270.30611 270.30611 67251.439 67251.439 129.447 129.447 Loop time of 61.4661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.074 hours/ns, 16.269 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 | 61.316 | 61.316 | 61.316 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 0.04 Output | 5.2068e-05 | 5.2068e-05 | 5.2068e-05 | 0.0 | 0.00 Modify | 0.1183 | 0.1183 | 0.1183 | 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: 283000 ave 283000 max 283000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283000 Ave neighs/atom = 70.75 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 -13155.153 -13155.153 -13294.877 -13294.877 270.30611 270.30611 67251.439 67251.439 129.447 129.447 5000 -13152.484 -13152.484 -13293.204 -13293.204 272.23304 272.23304 67249.092 67249.092 312.25738 312.25738 Loop time of 61.8507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.181 hours/ns, 16.168 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 | 61.699 | 61.699 | 61.699 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.03 Output | 3.9134e-05 | 3.9134e-05 | 3.9134e-05 | 0.0 | 0.00 Modify | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.19 Other | | 0.0106 | | | 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: 284036 ave 284036 max 284036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284036 Ave neighs/atom = 71.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.979038779646, Press = 251.214951899799 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 -13152.484 -13152.484 -13293.204 -13293.204 272.23304 272.23304 67249.092 67249.092 312.25738 312.25738 6000 -13150.848 -13150.848 -13290.929 -13290.929 270.99692 270.99692 67244.098 67244.098 526.25978 526.25978 Loop time of 61.4626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.073 hours/ns, 16.270 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 | 61.308 | 61.308 | 61.308 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.04 Output | 4.0245e-05 | 4.0245e-05 | 4.0245e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.20 Other | | 0.01057 | | | 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: 283864 ave 283864 max 283864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283864 Ave neighs/atom = 70.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.681771083182, Press = 41.1029841012713 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 -13150.848 -13150.848 -13290.929 -13290.929 270.99692 270.99692 67244.098 67244.098 526.25978 526.25978 7000 -13154.266 -13154.266 -13293.225 -13293.225 268.82541 268.82541 67252.681 67252.681 169.47158 169.47158 Loop time of 61.5041 on 1 procs f for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.088 hours/ns, 16.256 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 | 61.345 | 61.345 | 61.345 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02835 | 0.02835 | 0.02835 | 0.0 | 0.05 Output | 4.1388e-05 | 4.1388e-05 | 4.1388e-05 | 0.0 | 0.00 Modify | 0.13183 | 0.13183 | 0.13183 | 0.0 | 0.21 Other | | 0.01185 | | | 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: 281838 ave 281838 max 281838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281838 Ave neighs/atom = 70.4595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.16581851598, Press = -4.16237662521135 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 -13132.505 -13132.505 -13284.442 -13284.442 293.93294 293.93294 67483.951 67483.951 -1587.5619 -1587.5619 8000 -13129.222 -13129.222 -13284.649 -13284.649 300.6839 300.6839 67430.538 67430.538 -900.11101 -900.11101 Loop time of 61.7606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.156 hours/ns, 16.192 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 | 61.588 | 61.588 | 61.588 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028254 | 0.028254 | 0.028254 | 0.0 | 0.05 Output | 8.4679e-05 | 8.4679e-05 | 8.4679e-05 | 0.0 | 0.00 Modify | 0.13274 | 0.13274 | 0.13274 | 0.0 | 0.21 Other | | 0.01179 | | | 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: 281374 ave 281374 max 281374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281374 Ave neighs/atom = 70.3435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969967752312, Press = 5.88814504934923 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 -13129.222 -13129.222 -13284.649 -13284.649 300.6839 300.6839 67430.538 67430.538 -900.11101 -900.11101 9000 -13130.205 -13130.205 -13280.096 -13280.096 289.97518 289.97518 67344.611 67344.611 304.62038 304.62038 Loop time of 61.6158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.115 hours/ns, 16.230 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 | 61.444 | 61.444 | 61.444 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 0.05 Output | 7.431e-05 | 7.431e-05 | 7.431e-05 | 0.0 | 0.00 Modify | 0.13193 | 0.13193 | 0.13193 | 0.0 | 0.21 Other | | 0.0118 | | | 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: 281800 ave 281800 max 281800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281800 Ave neighs/atom = 70.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.171866895761, Press = 2.57196454226811 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 -13130.205 -13130.205 -13280.096 -13280.096 289.97518 289.97518 67344.611 67344.611 304.62038 304.62038 10000 -13131.255 -13131.255 -13281.936 -13281.936 291.50231 291.50231 67334.324 67334.324 299.22145 299.22145 Loop time of 61.39 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.053 hours/ns, 16.289 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 | 61.218 | 61.218 | 61.218 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028153 | 0.028153 | 0.028153 | 0.0 | 0.05 Output | 5.6426e-05 | 5.6426e-05 | 5.6426e-05 | 0.0 | 0.00 Modify | 0.13168 | 0.13168 | 0.13168 | 0.0 | 0.21 Other | | 0.01179 | | | 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: 282684 ave 282684 max 282684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282684 Ave neighs/atom = 70.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.490505131016, Press = -2.45059087311464 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 -13131.255 -13131.255 -13281.936 -13281.936 291.50231 291.50231 67334.324 67334.324 299.22145 299.22145 11000 -13128.427 -13128.427 -13280.954 -13280.954 295.073 295.073 67367.676 67367.676 40.215433 40.215433 Loop time of 61.3686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.047 hours/ns, 16.295 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 | 61.198 | 61.198 | 61.198 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027749 | 0.027749 | 0.027749 | 0.0 | 0.05 Output | 4.6818e-05 | 4.6818e-05 | 4.6818e-05 | 0.0 | 0.00 Modify | 0.13127 | 0.13127 | 0.13127 | 0.0 | 0.21 Other | | 0.01175 | | | 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: 282588 ave 282588 max 282588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282588 Ave neighs/atom = 70.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481201716565, Press = -3.59386517983697 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 -13128.427 -13128.427 -13280.954 -13280.954 295.073 295.073 67367.676 67367.676 40.215433 40.215433 12000 -13133.067 -13133.067 -13281.942 -13281.942 288.00989 288.00989 67381.803 67381.803 -212.65157 -212.65157 Loop time of 61.2325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.009 hours/ns, 16.331 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 | 61.075 | 61.075 | 61.075 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 0.04 Output | 5.0094e-05 | 5.0094e-05 | 5.0094e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.20 Other | | 0.01091 | | | 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: 282088 ave 282088 max 282088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282088 Ave neighs/atom = 70.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.514208327595, Press = -3.81599246628644 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 -13133.067 -13133.067 -13281.942 -13281.942 288.00989 288.00989 67381.803 67381.803 -212.65157 -212.65157 13000 -13124.324 -13124.324 -13279.6 -13279.6 300.39127 300.39127 67470.293 67470.293 -937.93394 -937.93394 Loop time of 61.3213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.034 hours/ns, 16.308 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 | 61.164 | 61.164 | 61.164 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 0.04 Output | 7.5051e-05 | 7.5051e-05 | 7.5051e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.20 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: 282148 ave 282148 max 282148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282148 Ave neighs/atom = 70.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.675418704274, Press = -2.62377766849278 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 -13124.324 -13124.324 -13279.6 -13279.6 300.39127 300.39127 67470.293 67470.293 -937.93394 -937.93394 14000 -13134.343 -13134.343 -13284.079 -13284.079 289.67326 289.67326 67417.812 67417.812 -826.98452 -826.98452 Loop time of 61.3567 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.044 hours/ns, 16.298 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 | 61.198 | 61.198 | 61.198 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023191 | 0.023191 | 0.023191 | 0.0 | 0.04 Output | 4.9112e-05 | 4.9112e-05 | 4.9112e-05 | 0.0 | 0.00 Modify | 0.12443 | 0.12443 | 0.12443 | 0.0 | 0.20 Other | | 0.01096 | | | 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: 281380 ave 281380 max 281380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281380 Ave neighs/atom = 70.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.682331012165, Press = 1.22315270663735 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 -13134.343 -13134.343 -13284.079 -13284.079 289.67326 289.67326 67417.812 67417.812 -826.98452 -826.98452 15000 -13132.151 -13132.151 -13282.727 -13282.727 291.29986 291.29986 67366.283 67366.283 -119.53489 -119.53489 Loop time of 61.3835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.051 hours/ns, 16.291 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 | 61.224 | 61.224 | 61.224 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023522 | 0.023522 | 0.023522 | 0.0 | 0.04 Output | 5.1607e-05 | 5.1607e-05 | 5.1607e-05 | 0.0 | 0.00 Modify | 0.12474 | 0.12474 | 0.12474 | 0.0 | 0.20 Other | | 0.01107 | | | 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: 281910 ave 281910 max 281910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281910 Ave neighs/atom = 70.4775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.485985919675, Press = 2.73271462839924 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 -13132.151 -13132.151 -13282.727 -13282.727 291.29986 291.29986 67366.283 67366.283 -119.53489 -119.53489 16000 -13131.699 -13131.699 -13284.792 -13284.792 296.1698 296.1698 67313.719 67313.719 367.1629 367.1629 Loop time of 61.4079 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.058 hours/ns, 16.285 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 | 61.25 | 61.25 | 61.25 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 0.04 Output | 5.1217e-05 | 5.1217e-05 | 5.1217e-05 | 0.0 | 0.00 Modify | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.20 Other | | 0.01091 | | | 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: 282392 ave 282392 max 282392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282392 Ave neighs/atom = 70.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.372372413869, Press = 0.18367054674154 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 -13131.699 -13131.699 -13284.792 -13284.792 296.1698 296.1698 67313.719 67313.719 367.1629 367.1629 17000 -13128.13 -13128.13 -13282.28 -13282.28 298.21366 298.21366 67345.568 67345.568 216.78799 216.78799 Loop time of 61.415 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.060 hours/ns, 16.283 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 | 61.258 | 61.258 | 61.258 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022823 | 0.022823 | 0.022823 | 0.0 | 0.04 Output | 0.00010226 | 0.00010226 | 0.00010226 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.20 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: 282942 ave 282942 max 282942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282942 Ave neighs/atom = 70.7355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376428326485, Press = -1.19796027876495 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 -13128.13 -13128.13 -13282.28 -13282.28 298.21366 298.21366 67345.568 67345.568 216.78799 216.78799 18000 -13131.18 -13131.18 -13278.327 -13278.327 284.66585 284.66585 67325.486 67325.486 598.67045 598.67045 Loop time of 61.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.070 hours/ns, 16.273 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 | 61.296 | 61.296 | 61.296 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.04 Output | 0.00011072 | 0.00011072 | 0.00011072 | 0.0 | 0.00 Modify | 0.12334 | 0.12334 | 0.12334 | 0.0 | 0.20 Other | | 0.01085 | | | 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: 282680 ave 282680 max 282680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282680 Ave neighs/atom = 70.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.233781293916, Press = -1.11788406594092 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 -13131.18 -13131.18 -13278.327 -13278.327 284.66585 284.66585 67325.486 67325.486 598.67045 598.67045 19000 -13132.646 -13132.646 -13282.721 -13282.721 290.33104 290.33104 67316.014 67316.014 427.5871 427.5871 Loop time of 61.454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.071 hours/ns, 16.272 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 | 61.296 | 61.296 | 61.296 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022927 | 0.022927 | 0.022927 | 0.0 | 0.04 Output | 7.6874e-05 | 7.6874e-05 | 7.6874e-05 | 0.0 | 0.00 Modify | 0.12398 | 0.12398 | 0.12398 | 0.0 | 0.20 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: 282288 ave 282288 max 282288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282288 Ave neighs/atom = 70.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251815465469, Press = -1.87407335941831 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 -13132.646 -13132.646 -13282.721 -13282.721 290.33104 290.33104 67316.014 67316.014 427.5871 427.5871 20000 -13129.3 -13129.3 -13281.636 -13281.636 294.70256 294.70256 67369.805 67369.805 -136.73667 -136.73667 Loop time of 61.295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.026 hours/ns, 16.315 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 | 61.139 | 61.139 | 61.139 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.04 Output | 4.5065e-05 | 4.5065e-05 | 4.5065e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.20 Other | | 0.01071 | | | 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: 282508 ave 282508 max 282508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282508 Ave neighs/atom = 70.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.194352205356, Press = -4.31610906826328 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 -13129.3 -13129.3 -13281.636 -13281.636 294.70256 294.70256 67369.805 67369.805 -136.73667 -136.73667 21000 -13136.61 -13136.61 -13286.43 -13286.43 289.83768 289.83768 67421.548 67421.548 -1037.4146 -1037.4146 Loop time of 61.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.020 hours/ns, 16.321 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 | 61.113 | 61.113 | 61.113 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022924 | 0.022924 | 0.022924 | 0.0 | 0.04 Output | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Modify | 0.12365 | 0.12365 | 0.12365 | 0.0 | 0.20 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: 281782 ave 281782 max 281782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281782 Ave neighs/atom = 70.4455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090627435629, Press = -2.59746297896808 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 -13136.61 -13136.61 -13286.43 -13286.43 289.83768 289.83768 67421.548 67421.548 -1037.4146 -1037.4146 22000 -13128.367 -13128.367 -13279.725 -13279.725 292.81095 292.81095 67446.246 67446.246 -803.11979 -803.11979 Loop time of 61.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.025 hours/ns, 16.316 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 | 61.133 | 61.133 | 61.133 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022636 | 0.022636 | 0.022636 | 0.0 | 0.04 Output | 4.8411e-05 | 4.8411e-05 | 4.8411e-05 | 0.0 | 0.00 Modify | 0.12302 | 0.12302 | 0.12302 | 0.0 | 0.20 Other | | 0.01077 | | | 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: 282270 ave 282270 max 282270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282270 Ave neighs/atom = 70.5675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016413008705, Press = -0.615112881543189 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 -13128.367 -13128.367 -13279.725 -13279.725 292.81095 292.81095 67446.246 67446.246 -803.11979 -803.11979 23000 -13130.701 -13130.701 -13284.268 -13284.268 297.08584 297.08584 67393.623 67393.623 -467.13362 -467.13362 Loop time of 61.3226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.034 hours/ns, 16.307 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 | 61.166 | 61.166 | 61.166 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 0.04 Output | 0.00011661 | 0.00011661 | 0.00011661 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.20 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: 281514 ave 281514 max 281514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281514 Ave neighs/atom = 70.3785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958797655895, Press = 0.365932375756417 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 -13130.701 -13130.701 -13284.268 -13284.268 297.08584 297.08584 67393.623 67393.623 -467.13362 -467.13362 24000 -13129.594 -13129.594 -13280.435 -13280.435 291.81277 291.81277 67352.369 67352.369 163.6588 163.6588 Loop time of 61.3367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.038 hours/ns, 16.303 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 | 61.181 | 61.181 | 61.181 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.04 Output | 0.00013784 | 0.00013784 | 0.00013784 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.20 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: 282332 ave 282332 max 282332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282332 Ave neighs/atom = 70.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956934594972, Press = 0.570987893493081 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 -13129.594 -13129.594 -13280.435 -13280.435 291.81277 291.81277 67352.369 67352.369 163.6588 163.6588 25000 -13133.552 -13133.552 -13286.577 -13286.577 296.03563 296.03563 67269.968 67269.968 751.15276 751.15276 Loop time of 61.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.059 hours/ns, 16.283 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 | 61.257 | 61.257 | 61.257 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022592 | 0.022592 | 0.022592 | 0.0 | 0.04 Output | 5.1767e-05 | 5.1767e-05 | 5.1767e-05 | 0.0 | 0.00 Modify | 0.12338 | 0.12338 | 0.12338 | 0.0 | 0.20 Other | | 0.0108 | | | 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: 282456 ave 282456 max 282456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282456 Ave neighs/atom = 70.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.05084251793, Press = 0.616682196286681 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 -13133.552 -13133.552 -13286.577 -13286.577 296.03563 296.03563 67269.968 67269.968 751.15276 751.15276 26000 -13129.573 -13129.573 -13282.191 -13282.191 295.24879 295.24879 67196.202 67196.202 1863.0319 1863.0319 Loop time of 61.3802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.050 hours/ns, 16.292 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 | 61.223 | 61.223 | 61.223 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.04 Output | 0.00012115 | 0.00012115 | 0.00012115 | 0.0 | 0.00 Modify | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.20 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: 283530 ave 283530 max 283530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283530 Ave neighs/atom = 70.8825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033373969515, Press = -0.719488165483886 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 -13129.573 -13129.573 -13282.191 -13282.191 295.24879 295.24879 67196.202 67196.202 1863.0319 1863.0319 27000 -13135.128 -13135.128 -13283.518 -13283.518 287.07025 287.07025 67287.891 67287.891 608.12456 608.12456 Loop time of 61.3521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.042 hours/ns, 16.299 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 | 61.195 | 61.195 | 61.195 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02261 | 0.02261 | 0.02261 | 0.0 | 0.04 Output | 5.0876e-05 | 5.0876e-05 | 5.0876e-05 | 0.0 | 0.00 Modify | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.20 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: 283948 ave 283948 max 283948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283948 Ave neighs/atom = 70.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954914978035, Press = -1.69852766284853 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 -13135.128 -13135.128 -13283.518 -13283.518 287.07025 287.07025 67287.891 67287.891 608.12456 608.12456 28000 -13127.655 -13127.655 -13281.989 -13281.989 298.57051 298.57051 67383.077 67383.077 -233.45682 -233.45682 Loop time of 61.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.030 hours/ns, 16.311 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 | 61.15 | 61.15 | 61.15 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022912 | 0.022912 | 0.022912 | 0.0 | 0.04 Output | 4.798e-05 | 4.798e-05 | 4.798e-05 | 0.0 | 0.00 Modify | 0.12379 | 0.12379 | 0.12379 | 0.0 | 0.20 Other | | 0.01095 | | | 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: 283038 ave 283038 max 283038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283038 Ave neighs/atom = 70.7595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919291976814, Press = -1.14608218138864 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 -13127.655 -13127.655 -13281.989 -13281.989 298.57051 298.57051 67383.077 67383.077 -233.45682 -233.45682 29000 -13130.785 -13130.785 -13281.32 -13281.32 291.22024 291.22024 67401.197 67401.197 -446.32061 -446.32061 Loop time of 61.4553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.071 hours/ns, 16.272 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 | 61.298 | 61.298 | 61.298 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 0.04 Output | 5.2319e-05 | 5.2319e-05 | 5.2319e-05 | 0.0 | 0.00 Modify | 0.12355 | 0.12355 | 0.12355 | 0.0 | 0.20 Other | | 0.01085 | | | 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: 282270 ave 282270 max 282270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282270 Ave neighs/atom = 70.5675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924193520467, Press = -1.04557475610523 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 -13130.785 -13130.785 -13281.32 -13281.32 291.22024 291.22024 67401.197 67401.197 -446.32061 -446.32061 30000 -13130.41 -13130.41 -13281.013 -13281.013 291.35283 291.35283 67445.557 67445.557 -929.25933 -929.25933 Loop time of 61.3715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.048 hours/ns, 16.294 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 | 61.214 | 61.214 | 61.214 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 0.04 Output | 5.1727e-05 | 5.1727e-05 | 5.1727e-05 | 0.0 | 0.00 Modify | 0.12376 | 0.12376 | 0.12376 | 0.0 | 0.20 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: 281828 ave 281828 max 281828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281828 Ave neighs/atom = 70.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915645048002, Press = -0.288836807641584 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 -13130.41 -13130.41 -13281.013 -13281.013 291.35283 291.35283 67445.557 67445.557 -929.25933 -929.25933 31000 -13131.446 -13131.446 -13280.557 -13280.557 288.46536 288.46536 67511.67 67511.67 -1673.6268 -1673.6268 Loop time of 61.3719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.048 hours/ns, 16.294 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 | 61.216 | 61.216 | 61.216 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022176 | 0.022176 | 0.022176 | 0.0 | 0.04 Output | 5.2088e-05 | 5.2088e-05 | 5.2088e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.20 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: 281626 ave 281626 max 281626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281626 Ave neighs/atom = 70.4065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941581469056, Press = 1.327707175952 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 -13131.446 -13131.446 -13280.557 -13280.557 288.46536 288.46536 67511.67 67511.67 -1673.6268 -1673.6268 32000 -13133.185 -13133.185 -13283.314 -13283.314 290.43584 290.43584 67353.665 67353.665 -36.9462 -36.9462 Loop time of 61.5569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.099 hours/ns, 16.245 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 | 61.401 | 61.401 | 61.401 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022303 | 0.022303 | 0.022303 | 0.0 | 0.04 Output | 4.4654e-05 | 4.4654e-05 | 4.4654e-05 | 0.0 | 0.00 Modify | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.20 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: 280844 ave 280844 max 280844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280844 Ave neighs/atom = 70.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932698538662, Press = 1.07269007321979 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 -13133.185 -13133.185 -13283.314 -13283.314 290.43584 290.43584 67353.665 67353.665 -36.9462 -36.9462 33000 -13126.951 -13126.951 -13281.361 -13281.361 298.71615 298.71615 67344.464 67344.464 295.28564 295.28564 Loop time of 61.2763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.021 hours/ns, 16.320 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 | 61.121 | 61.121 | 61.121 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 0.04 Output | 6.1135e-05 | 6.1135e-05 | 6.1135e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 0.20 Other | | 0.0107 | | | 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: 282358 ave 282358 max 282358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282358 Ave neighs/atom = 70.5895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93211658787, Press = 0.44954190111861 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 -13126.951 -13126.951 -13281.361 -13281.361 298.71615 298.71615 67344.464 67344.464 295.28564 295.28564 34000 -13131.762 -13131.762 -13283.816 -13283.816 294.15947 294.15947 67304.179 67304.179 483.28535 483.28535 Loop time of 61.3542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.043 hours/ns, 16.299 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 | 61.198 | 61.198 | 61.198 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 0.04 Output | 9.3065e-05 | 9.3065e-05 | 9.3065e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 0.20 Other | | 0.01075 | | | 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: 282500 ave 282500 max 282500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282500 Ave neighs/atom = 70.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925697499388, Press = -0.113264453783891 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 -13131.762 -13131.762 -13283.816 -13283.816 294.15947 294.15947 67304.179 67304.179 483.28535 483.28535 35000 -13129.231 -13129.231 -13279.761 -13279.761 291.21231 291.21231 67308.343 67308.343 700.61762 700.61762 Loop time of 61.6155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.115 hours/ns, 16.230 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 | 61.46 | 61.46 | 61.46 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021985 | 0.021985 | 0.021985 | 0.0 | 0.04 Output | 6.5203e-05 | 6.5203e-05 | 6.5203e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 0.20 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 FullNghs: 282762 ave 282762 max 282762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282762 Ave neighs/atom = 70.6905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924805978392, Press = -0.678383985306639 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 -13129.231 -13129.231 -13279.761 -13279.761 291.21231 291.21231 67308.343 67308.343 700.61762 700.61762 36000 -13132.501 -13132.501 -13285.303 -13285.303 295.6054 295.6054 67313.409 67313.409 311.61534 311.61534 Loop time of 61.456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.071 hours/ns, 16.272 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 | 61.301 | 61.301 | 61.301 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.04 Output | 8.4889e-05 | 8.4889e-05 | 8.4889e-05 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.20 Other | | 0.01053 | | | 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: 282662 ave 282662 max 282662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282662 Ave neighs/atom = 70.6655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956431369291, Press = -1.42873178527996 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 -13132.501 -13132.501 -13285.303 -13285.303 295.6054 295.6054 67313.409 67313.409 311.61534 311.61534 37000 -13125.502 -13125.502 -13278.728 -13278.728 296.42617 296.42617 67429.878 67429.878 -518.08969 -518.08969 Loop time of 61.5278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.091 hours/ns, 16.253 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 | 61.372 | 61.372 | 61.372 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 0.04 Output | 5.8049e-05 | 5.8049e-05 | 5.8049e-05 | 0.0 | 0.00 Modify | 0.12301 | 0.12301 | 0.12301 | 0.0 | 0.20 Other | | 0.01075 | | | 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: 282962 ave 282962 max 282962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282962 Ave neighs/atom = 70.7405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.004220145258, Press = -1.59585759737793 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 -13125.502 -13125.502 -13278.728 -13278.728 296.42617 296.42617 67429.878 67429.878 -518.08969 -518.08969 38000 -13132.519 -13132.519 -13283.324 -13283.324 291.74139 291.74139 67403.218 67403.218 -600.05043 -600.05043 Loop time of 61.4426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.067 hours/ns, 16.275 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 | 61.287 | 61.287 | 61.287 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022122 | 0.022122 | 0.022122 | 0.0 | 0.04 Output | 0.00012824 | 0.00012824 | 0.00012824 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 0.20 Other | | 0.01065 | | | 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: 281374 ave 281374 max 281374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281374 Ave neighs/atom = 70.3435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.035272445879, Press = -0.571037386569842 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 -13132.519 -13132.519 -13283.324 -13283.324 291.74139 291.74139 67403.218 67403.218 -600.05043 -600.05043 39000 -13126.446 -13126.446 -13277.562 -13277.562 292.34387 292.34387 67400.04 67400.04 -125.53151 -125.53151 Loop time of 61.6069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.113 hours/ns, 16.232 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 | 61.452 | 61.452 | 61.452 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.04 Output | 3.8703e-05 | 3.8703e-05 | 3.8703e-05 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.20 Other | | 0.01054 | | | 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: 282046 ave 282046 max 282046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282046 Ave neighs/atom = 70.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.070406380934, Press = -0.309183346225676 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 -13126.446 -13126.446 -13277.562 -13277.562 292.34387 292.34387 67400.04 67400.04 -125.53151 -125.53151 40000 -13129.816 -13129.816 -13282.934 -13282.934 296.21677 296.21677 67370.969 67370.969 -109.99407 -109.99407 Loop time of 61.0289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.952 hours/ns, 16.386 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 | 60.874 | 60.874 | 60.874 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02202 | 0.02202 | 0.02202 | 0.0 | 0.04 Output | 6.0173e-05 | 6.0173e-05 | 6.0173e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.20 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: 281558 ave 281558 max 281558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281558 Ave neighs/atom = 70.3895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.04524204612, Press = 0.244756764445314 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 -13129.816 -13129.816 -13282.934 -13282.934 296.21677 296.21677 67370.969 67370.969 -109.99407 -109.99407 41000 -13135.847 -13135.847 -13286.665 -13286.665 291.76881 291.76881 67309.692 67309.692 226.44118 226.44118 Loop time of 61.3848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.051 hours/ns, 16.291 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 | 61.229 | 61.229 | 61.229 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.04 Output | 0.00012963 | 0.00012963 | 0.00012963 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.20 Other | | 0.01066 | | | 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: 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 61.0864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.968 hours/ns, 16.370 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 | 60.932 | 60.932 | 60.932 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 0.04 Output | 0.00016631 | 0.00016631 | 0.00016631 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.20 Other | | 0.01062 | | | 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 61.2259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.007 hours/ns, 16.333 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 | 61.071 | 61.071 | 61.071 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.04 Output | 0.00019579 | 0.00019579 | 0.00019579 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.20 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: 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 61.325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.035 hours/ns, 16.307 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 | 61.171 | 61.171 | 61.171 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.04 Output | 5.6235e-05 | 5.6235e-05 | 5.6235e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.20 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: 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 61.6947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.137 hours/ns, 16.209 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 | 61.54 | 61.54 | 61.54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.04 Output | 8.4849e-05 | 8.4849e-05 | 8.4849e-05 | 0.0 | 0.00 Modify | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.20 Other | | 0.01059 | | | 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 61.6115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.114 hours/ns, 16.231 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 | 61.456 | 61.456 | 61.456 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.04 Output | 7.0402e-05 | 7.0402e-05 | 7.0402e-05 | 0.0 | 0.00 Modify | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.20 Other | | 0.01053 | | | 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 61.3814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.050 hours/ns, 16.292 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 | 61.227 | 61.227 | 61.227 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.04 Output | 6.8719e-05 | 6.8719e-05 | 6.8719e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.20 Other | | 0.01053 | | | 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 61.3431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.040 hours/ns, 16.302 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 | 61.188 | 61.188 | 61.188 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.04 Output | 3.8893e-05 | 3.8893e-05 | 3.8893e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.20 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: 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 61.3372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.038 hours/ns, 16.303 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 | 61.182 | 61.182 | 61.182 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021941 | 0.021941 | 0.021941 | 0.0 | 0.04 Output | 6.8088e-05 | 6.8088e-05 | 6.8088e-05 | 0.0 | 0.00 Modify | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.20 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: 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 61.4717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.075 hours/ns, 16.268 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 | 61.317 | 61.317 | 61.317 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 0.04 Output | 6.2037e-05 | 6.2037e-05 | 6.2037e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.20 Other | | 0.01059 | | | 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 61.5383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.094 hours/ns, 16.250 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 | 61.383 | 61.383 | 61.383 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.04 Output | 6.6896e-05 | 6.6896e-05 | 6.6896e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.20 Other | | 0.01055 | | | 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 61.4154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.060 hours/ns, 16.283 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 | 61.261 | 61.261 | 61.261 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.04 Output | 6.4542e-05 | 6.4542e-05 | 6.4542e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.20 Other | | 0.01046 | | | 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 61.4344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.065 hours/ns, 16.278 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 | 61.28 | 61.28 | 61.28 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02169 | 0.02169 | 0.02169 | 0.0 | 0.04 Output | 4.7259e-05 | 4.7259e-05 | 4.7259e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.20 Other | | 0.0104 | | | 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 61.2051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.001 hours/ns, 16.339 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 | 61.052 | 61.052 | 61.052 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.04 Output | 4.8962e-05 | 4.8962e-05 | 4.8962e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.20 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: 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 61.2015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.000 hours/ns, 16.339 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 | 61.047 | 61.047 | 61.047 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.04 Output | 5.0495e-05 | 5.0495e-05 | 5.0495e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.20 Other | | 0.01038 | | | 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 61.3491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.041 hours/ns, 16.300 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 | 61.195 | 61.195 | 61.195 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 0.04 Output | 4.6017e-05 | 4.6017e-05 | 4.6017e-05 | 0.0 | 0.00 Modify | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.20 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: 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