LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.43095 5.43095 5.43095 Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000791073 secs Initial system volume: 160187.031330478 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.537 -36695.537 -37039.998 -37039.998 333.15 333.15 160187.03 160187.03 2296.8646 2296.8646 1000 -36322.419 -36322.419 -36691.021 -36691.021 356.49799 356.49799 160923.22 160923.22 953.42608 953.42608 Loop time of 68.3635 on 1 procs for 1000 steps with 8000 atoms Performance: 1.264 ns/day, 18.990 hours/ns, 14.628 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.499 | 67.499 | 67.499 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.69258 | 0.69258 | 0.69258 | 0.0 | 1.01 Other | | 0.05744 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36322.419 -36322.419 -36691.021 -36691.021 356.49799 356.49799 160923.22 160923.22 953.42608 953.42608 2000 -36358.486 -36358.486 -36688.263 -36688.263 318.94828 318.94828 160932.92 160932.92 653.79152 653.79152 Loop time of 73.4383 on 1 procs for 1000 steps with 8000 atoms Performance: 1.176 ns/day, 20.400 hours/ns, 13.617 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.5 | 72.5 | 72.5 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.68824 | 0.68824 | 0.68824 | 0.0 | 0.94 Other | | 0.1168 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272856 ave 272856 max 272856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272856 Ave neighs/atom = 34.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36358.486 -36358.486 -36688.263 -36688.263 318.94828 318.94828 160932.92 160932.92 653.79152 653.79152 3000 -36341.434 -36341.434 -36690.85 -36690.85 337.94175 337.94175 160977.85 160977.85 452.40252 452.40252 Loop time of 77.0534 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.404 hours/ns, 12.978 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.234 | 76.234 | 76.234 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083825 | 0.083825 | 0.083825 | 0.0 | 0.11 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.67437 | 0.67437 | 0.67437 | 0.0 | 0.88 Other | | 0.0608 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272948 ave 272948 max 272948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272948 Ave neighs/atom = 34.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36341.434 -36341.434 -36690.85 -36690.85 337.94175 337.94175 160977.85 160977.85 452.40252 452.40252 4000 -36348.202 -36348.202 -36675.653 -36675.653 316.69802 316.69802 160975.69 160975.69 444.92191 444.92191 Loop time of 73.5291 on 1 procs for 1000 steps with 8000 atoms Performance: 1.175 ns/day, 20.425 hours/ns, 13.600 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.589 | 72.589 | 72.589 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 0.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.6489 | 0.6489 | 0.6489 | 0.0 | 0.88 Other | | 0.1576 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272866 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 34.1082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36348.202 -36348.202 -36675.653 -36675.653 316.69802 316.69802 160975.69 160975.69 444.92191 444.92191 5000 -36350.365 -36350.365 -36691.783 -36691.783 330.20682 330.20682 160947.66 160947.66 575.46175 575.46175 Loop time of 73.6401 on 1 procs for 1000 steps with 8000 atoms Performance: 1.173 ns/day, 20.456 hours/ns, 13.580 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.909 | 72.909 | 72.909 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10441 | 0.10441 | 0.10441 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.56897 | 0.56897 | 0.56897 | 0.0 | 0.77 Other | | 0.05771 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273064 ave 273064 max 273064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273064 Ave neighs/atom = 34.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.715175322681, Press = -245.691987431919 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36350.365 -36350.365 -36691.783 -36691.783 330.20682 330.20682 160947.66 160947.66 575.46175 575.46175 6000 -36341.516 -36341.516 -36692.022 -36692.022 338.99662 338.99662 160903.85 160903.85 934.18507 934.18507 Loop time of 72.7263 on 1 procs for 1000 steps with 8000 atoms Performance: 1.188 ns/day, 20.202 hours/ns, 13.750 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.864 | 71.864 | 71.864 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70097 | 0.70097 | 0.70097 | 0.0 | 0.96 Other | | 0.05745 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272890 ave 272890 max 272890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272890 Ave neighs/atom = 34.1112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723820782434, Press = -33.6133184917636 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36341.516 -36341.516 -36692.022 -36692.022 338.99662 338.99662 160903.85 160903.85 934.18507 934.18507 7000 -36353.403 -36353.403 -36678.575 -36678.575 314.49429 314.49429 160927.45 160927.45 770.25357 770.25357 Loop time of 72.4463 on 1 procs for 1000 steps with 8000 atoms Performance: 1.193 ns/day, 20.124 hours/ns, 13.803 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.748 | 71.748 | 71.748 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074234 | 0.074234 | 0.074234 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54743 | 0.54743 | 0.54743 | 0.0 | 0.76 Other | | 0.07683 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272824 ave 272824 max 272824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272824 Ave neighs/atom = 34.103 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906961717771, Press = -16.7191673011354 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36353.403 -36353.403 -36678.575 -36678.575 314.49429 314.49429 160927.45 160927.45 770.25357 770.25357 8000 -36341.721 -36341.721 -36692.209 -36692.209 338.97881 338.97881 161012.92 161012.92 212.1046 212.1046 Loop time of 73.1157 on 1 procs for 1000 steps with 8000 atoms Performance: 1.182 ns/day, 20.310 hours/ns, 13.677 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.267 | 72.267 | 72.267 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07505 | 0.07505 | 0.07505 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.69595 | 0.69595 | 0.69595 | 0.0 | 0.95 Other | | 0.07726 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272926 ave 272926 max 272926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272926 Ave neighs/atom = 34.1157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.077011763655, Press = -7.93469323320617 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36341.721 -36341.721 -36692.209 -36692.209 338.97881 338.97881 161012.92 161012.92 212.1046 212.1046 9000 -36350.072 -36350.072 -36695.441 -36695.441 334.02831 334.02831 161011.81 161011.81 152.82055 152.82055 Loop time of 70.868 on 1 procs for 1000 steps with 8000 atoms Performance: 1.219 ns/day, 19.686 hours/ns, 14.111 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.998 | 69.998 | 69.998 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13422 | 0.13422 | 0.13422 | 0.0 | 0.19 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59869 | 0.59869 | 0.59869 | 0.0 | 0.84 Other | | 0.1369 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272908 ave 272908 max 272908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272908 Ave neighs/atom = 34.1135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.020359987052, Press = -6.01782670109669 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36350.072 -36350.072 -36695.441 -36695.441 334.02831 334.02831 161011.81 161011.81 152.82055 152.82055 10000 -36348.059 -36348.059 -36695.409 -36695.409 335.94421 335.94421 161019.19 161019.19 142.93323 142.93323 Loop time of 69.1682 on 1 procs for 1000 steps with 8000 atoms Performance: 1.249 ns/day, 19.213 hours/ns, 14.458 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.224 | 68.224 | 68.224 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084495 | 0.084495 | 0.084495 | 0.0 | 0.12 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.80215 | 0.80215 | 0.80215 | 0.0 | 1.16 Other | | 0.05733 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272876 ave 272876 max 272876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272876 Ave neighs/atom = 34.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133078400434, Press = -5.75333766807469 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36348.059 -36348.059 -36695.409 -36695.409 335.94421 335.94421 161019.19 161019.19 142.93323 142.93323 11000 -36338.916 -36338.916 -36684.806 -36684.806 334.53117 334.53117 161039.59 161039.59 88.955476 88.955476 Loop time of 66.8308 on 1 procs for 1000 steps with 8000 atoms Performance: 1.293 ns/day, 18.564 hours/ns, 14.963 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.058 | 66.058 | 66.058 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10437 | 0.10437 | 0.10437 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61055 | 0.61055 | 0.61055 | 0.0 | 0.91 Other | | 0.05758 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272762 ave 272762 max 272762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272762 Ave neighs/atom = 34.0953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.220901323677, Press = -6.43278796335484 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36338.916 -36338.916 -36684.806 -36684.806 334.53117 334.53117 161039.59 161039.59 88.955476 88.955476 12000 -36348.215 -36348.215 -36687.41 -36687.41 328.05669 328.05669 161047.77 161047.77 -52.542117 -52.542117 Loop time of 64.3135 on 1 procs for 1000 steps with 8000 atoms Performance: 1.343 ns/day, 17.865 hours/ns, 15.549 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.544 | 63.544 | 63.544 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073864 | 0.073864 | 0.073864 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63825 | 0.63825 | 0.63825 | 0.0 | 0.99 Other | | 0.05691 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272834 ave 272834 max 272834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272834 Ave neighs/atom = 34.1043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336488472027, Press = -6.86717928470054 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36348.215 -36348.215 -36687.41 -36687.41 328.05669 328.05669 161047.77 161047.77 -52.542117 -52.542117 13000 -36346.005 -36346.005 -36695.095 -36695.095 337.62738 337.62738 161062.31 161062.31 -154.81293 -154.81293 Loop time of 71.1579 on 1 procs for 1000 steps with 8000 atoms Performance: 1.214 ns/day, 19.766 hours/ns, 14.053 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.295 | 70.295 | 70.295 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074133 | 0.074133 | 0.074133 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.71693 | 0.71693 | 0.71693 | 0.0 | 1.01 Other | | 0.07197 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272866 ave 272866 max 272866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272866 Ave neighs/atom = 34.1082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475230161688, Press = -4.00281972362403 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36346.005 -36346.005 -36695.095 -36695.095 337.62738 337.62738 161062.31 161062.31 -154.81293 -154.81293 14000 -36339.422 -36339.422 -36681.92 -36681.92 331.25174 331.25174 161063.27 161063.27 -73.468566 -73.468566 Loop time of 78.9422 on 1 procs for 1000 steps with 8000 atoms Performance: 1.094 ns/day, 21.928 hours/ns, 12.668 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.049 | 78.049 | 78.049 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.66351 | 0.66351 | 0.66351 | 0.0 | 0.84 Other | | 0.1166 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272778 ave 272778 max 272778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272778 Ave neighs/atom = 34.0973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.46640498047, Press = -2.40354566985965 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36339.422 -36339.422 -36681.92 -36681.92 331.25174 331.25174 161063.27 161063.27 -73.468566 -73.468566 15000 -36349.02 -36349.02 -36691.533 -36691.533 331.26532 331.26532 161055.76 161055.76 -123.37911 -123.37911 Loop time of 79.0292 on 1 procs for 1000 steps with 8000 atoms Performance: 1.093 ns/day, 21.953 hours/ns, 12.654 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.202 | 78.202 | 78.202 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093537 | 0.093537 | 0.093537 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67697 | 0.67697 | 0.67697 | 0.0 | 0.86 Other | | 0.05645 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272916 ave 272916 max 272916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272916 Ave neighs/atom = 34.1145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.566456568365, Press = -2.10028651464294 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36349.02 -36349.02 -36691.533 -36691.533 331.26532 331.26532 161055.76 161055.76 -123.37911 -123.37911 16000 -36346.122 -36346.122 -36698.21 -36698.21 340.52646 340.52646 161077.12 161077.12 -224.99237 -224.99237 Loop time of 78.8547 on 1 procs for 1000 steps with 8000 atoms Performance: 1.096 ns/day, 21.904 hours/ns, 12.682 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.959 | 77.959 | 77.959 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10305 | 0.10305 | 0.10305 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.71673 | 0.71673 | 0.71673 | 0.0 | 0.91 Other | | 0.07624 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272812 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 34.1015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.600926120045, Press = -2.40475433807674 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36346.122 -36346.122 -36698.21 -36698.21 340.52646 340.52646 161077.12 161077.12 -224.99237 -224.99237 17000 -36351.973 -36351.973 -36699.098 -36699.098 335.72668 335.72668 161116.38 161116.38 -560.73383 -560.73383 Loop time of 75.9701 on 1 procs for 1000 steps with 8000 atoms Performance: 1.137 ns/day, 21.103 hours/ns, 13.163 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.076 | 75.076 | 75.076 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.68361 | 0.68361 | 0.68361 | 0.0 | 0.90 Other | | 0.07652 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272704 ave 272704 max 272704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272704 Ave neighs/atom = 34.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.55238509256, Press = -2.93991729861912 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36351.973 -36351.973 -36699.098 -36699.098 335.72668 335.72668 161116.38 161116.38 -560.73383 -560.73383 18000 -36342.577 -36342.577 -36690.739 -36690.739 336.72941 336.72941 161151.27 161151.27 -681.11206 -681.11206 Loop time of 78.7735 on 1 procs for 1000 steps with 8000 atoms Performance: 1.097 ns/day, 21.882 hours/ns, 12.695 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.888 | 77.888 | 77.888 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052914 | 0.052914 | 0.052914 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.79618 | 0.79618 | 0.79618 | 0.0 | 1.01 Other | | 0.03649 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489596389708, Press = -2.70875714757686 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36342.577 -36342.577 -36690.739 -36690.739 336.72941 336.72941 161151.27 161151.27 -681.11206 -681.11206 19000 -36345.455 -36345.455 -36694.212 -36694.212 337.30426 337.30426 161141.04 161141.04 -655.0214 -655.0214 Loop time of 78.763 on 1 procs for 1000 steps with 8000 atoms Performance: 1.097 ns/day, 21.879 hours/ns, 12.696 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.675 | 77.675 | 77.675 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.89799 | 0.89799 | 0.89799 | 0.0 | 1.14 Other | | 0.05689 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272800 ave 272800 max 272800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272800 Ave neighs/atom = 34.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481953423154, Press = -2.16813330414708 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36345.455 -36345.455 -36694.212 -36694.212 337.30426 337.30426 161141.04 161141.04 -655.0214 -655.0214 20000 -36347.84 -36347.84 -36693.012 -36693.012 333.83742 333.83742 161114.59 161114.59 -474.10387 -474.10387 Loop time of 78.4266 on 1 procs for 1000 steps with 8000 atoms Performance: 1.102 ns/day, 21.785 hours/ns, 12.751 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.444 | 77.444 | 77.444 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.14 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.79575 | 0.79575 | 0.79575 | 0.0 | 1.01 Other | | 0.07697 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272714 ave 272714 max 272714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272714 Ave neighs/atom = 34.0892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.582311765333, Press = -1.70746654973225 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36347.84 -36347.84 -36693.012 -36693.012 333.83742 333.83742 161114.59 161114.59 -474.10387 -474.10387 21000 -36342.47 -36342.47 -36695.405 -36695.405 341.34507 341.34507 161079.01 161079.01 -228.08125 -228.08125 Loop time of 77.3232 on 1 procs for 1000 steps with 8000 atoms Performance: 1.117 ns/day, 21.479 hours/ns, 12.933 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.459 | 76.459 | 76.459 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.71502 | 0.71502 | 0.71502 | 0.0 | 0.92 Other | | 0.03626 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272788 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 34.0985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581412377063, Press = -1.08983389120337 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36342.47 -36342.47 -36695.405 -36695.405 341.34507 341.34507 161079.01 161079.01 -228.08125 -228.08125 22000 -36351.01 -36351.01 -36686.647 -36686.647 324.61568 324.61568 161058.18 161058.18 -134.43001 -134.43001 Loop time of 77.7023 on 1 procs for 1000 steps with 8000 atoms Performance: 1.112 ns/day, 21.584 hours/ns, 12.870 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.643 | 76.643 | 76.643 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.82821 | 0.82821 | 0.82821 | 0.0 | 1.07 Other | | 0.09678 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272774 ave 272774 max 272774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272774 Ave neighs/atom = 34.0968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.630053029996, Press = -1.00251905363391 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36351.01 -36351.01 -36686.647 -36686.647 324.61568 324.61568 161058.18 161058.18 -134.43001 -134.43001 23000 -36346.922 -36346.922 -36686.468 -36686.468 328.39559 328.39559 161074.65 161074.65 -200.19028 -200.19028 Loop time of 77.5576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.114 ns/day, 21.544 hours/ns, 12.894 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.393 | 76.393 | 76.393 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24999 | 0.24999 | 0.24999 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.85699 | 0.85699 | 0.85699 | 0.0 | 1.10 Other | | 0.05712 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272776 ave 272776 max 272776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272776 Ave neighs/atom = 34.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.662124387038, Press = -0.91488074977815 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36346.922 -36346.922 -36686.468 -36686.468 328.39559 328.39559 161074.65 161074.65 -200.19028 -200.19028 24000 -36346.529 -36346.529 -36692.366 -36692.366 334.48039 334.48039 161105.49 161105.49 -442.00888 -442.00888 Loop time of 75.9569 on 1 procs for 1000 steps with 8000 atoms Performance: 1.137 ns/day, 21.099 hours/ns, 13.165 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.25 | 75.25 | 75.25 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05343 | 0.05343 | 0.05343 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.57659 | 0.57659 | 0.57659 | 0.0 | 0.76 Other | | 0.07666 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.692980723017, Press = -0.930552795407269 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36346.529 -36346.529 -36692.366 -36692.366 334.48039 334.48039 161105.49 161105.49 -442.00888 -442.00888 25000 -36346.766 -36346.766 -36691.111 -36691.111 333.03752 333.03752 161138.1 161138.1 -652.97271 -652.97271 Loop time of 74.5576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.159 ns/day, 20.710 hours/ns, 13.412 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.437 | 73.437 | 73.437 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1433 | 0.1433 | 0.1433 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.9412 | 0.9412 | 0.9412 | 0.0 | 1.26 Other | | 0.03653 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272884 ave 272884 max 272884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272884 Ave neighs/atom = 34.1105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.642510393756, Press = -0.722848105704277 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36346.766 -36346.766 -36691.111 -36691.111 333.03752 333.03752 161138.1 161138.1 -652.97271 -652.97271 26000 -36345.852 -36345.852 -36692.002 -36692.002 334.78425 334.78425 161151.25 161151.25 -723.11535 -723.11535 Loop time of 72.2409 on 1 procs for 1000 steps with 8000 atoms Performance: 1.196 ns/day, 20.067 hours/ns, 13.843 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.152 | 71.152 | 71.152 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15372 | 0.15372 | 0.15372 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.85802 | 0.85802 | 0.85802 | 0.0 | 1.19 Other | | 0.07682 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272734 ave 272734 max 272734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272734 Ave neighs/atom = 34.0917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.643783275134, Press = -0.587948181210581 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36345.852 -36345.852 -36692.002 -36692.002 334.78425 334.78425 161151.25 161151.25 -723.11535 -723.11535 27000 -36357.756 -36357.756 -36696.574 -36696.574 327.69132 327.69132 161150.56 161150.56 -802.45056 -802.45056 Loop time of 69.4485 on 1 procs for 1000 steps with 8000 atoms Performance: 1.244 ns/day, 19.291 hours/ns, 14.399 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.743 | 68.743 | 68.743 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15473 | 0.15473 | 0.15473 | 0.0 | 0.22 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.47432 | 0.47432 | 0.47432 | 0.0 | 0.68 Other | | 0.07669 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272796 ave 272796 max 272796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272796 Ave neighs/atom = 34.0995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.552408964322, Press = -0.358890370780418 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36357.756 -36357.756 -36696.574 -36696.574 327.69132 327.69132 161150.56 161150.56 -802.45056 -802.45056 28000 -36345.724 -36345.724 -36691.362 -36691.362 334.28809 334.28809 161175.79 161175.79 -881.47199 -881.47199 Loop time of 67.7757 on 1 procs for 1000 steps with 8000 atoms Performance: 1.275 ns/day, 18.827 hours/ns, 14.755 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.067 | 67.067 | 67.067 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072435 | 0.072435 | 0.072435 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.52629 | 0.52629 | 0.52629 | 0.0 | 0.78 Other | | 0.1103 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272670 ave 272670 max 272670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272670 Ave neighs/atom = 34.0838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.516631016823, Press = -0.217442595538499 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36345.724 -36345.724 -36691.362 -36691.362 334.28809 334.28809 161175.79 161175.79 -881.47199 -881.47199 29000 -36346.334 -36346.334 -36691.477 -36691.477 333.80898 333.80898 161156.87 161156.87 -743.03469 -743.03469 Loop time of 67.6055 on 1 procs for 1000 steps with 8000 atoms Performance: 1.278 ns/day, 18.779 hours/ns, 14.792 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.787 | 66.787 | 66.787 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14414 | 0.14414 | 0.14414 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.62805 | 0.62805 | 0.62805 | 0.0 | 0.93 Other | | 0.0461 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272760 ave 272760 max 272760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272760 Ave neighs/atom = 34.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491441883053, Press = -0.034146042862503 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36346.334 -36346.334 -36691.477 -36691.477 333.80898 333.80898 161156.87 161156.87 -743.03469 -743.03469 30000 -36344.923 -36344.923 -36691.187 -36691.187 334.89326 334.89326 161105.61 161105.61 -423.2909 -423.2909 Loop time of 77.9297 on 1 procs for 1000 steps with 8000 atoms Performance: 1.109 ns/day, 21.647 hours/ns, 12.832 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.03 | 77.03 | 77.03 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.64932 | 0.64932 | 0.64932 | 0.0 | 0.83 Other | | 0.09634 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272648 ave 272648 max 272648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272648 Ave neighs/atom = 34.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444288026544, Press = -0.192574532713568 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36344.923 -36344.923 -36691.187 -36691.187 334.89326 334.89326 161105.61 161105.61 -423.2909 -423.2909 31000 -36350.839 -36350.839 -36695.67 -36695.67 333.50737 333.50737 161067.53 161067.53 -200.84262 -200.84262 Loop time of 79.9413 on 1 procs for 1000 steps with 8000 atoms Performance: 1.081 ns/day, 22.206 hours/ns, 12.509 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.899 | 78.899 | 78.899 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072618 | 0.072618 | 0.072618 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.8528 | 0.8528 | 0.8528 | 0.0 | 1.07 Other | | 0.1165 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272850 ave 272850 max 272850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272850 Ave neighs/atom = 34.1063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.376239842894, Press = -0.309487194848725 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36350.839 -36350.839 -36695.67 -36695.67 333.50737 333.50737 161067.53 161067.53 -200.84262 -200.84262 32000 -36349.874 -36349.874 -36696.481 -36696.481 335.22595 335.22595 161050.87 161050.87 -100.46127 -100.46127 Loop time of 73.8073 on 1 procs for 1000 steps with 8000 atoms Performance: 1.171 ns/day, 20.502 hours/ns, 13.549 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.86 | 72.86 | 72.86 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13412 | 0.13412 | 0.13412 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.73716 | 0.73716 | 0.73716 | 0.0 | 1.00 Other | | 0.07651 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272698 ave 272698 max 272698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272698 Ave neighs/atom = 34.0872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352003316778, Press = -0.368713764435964 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36349.874 -36349.874 -36696.481 -36696.481 335.22595 335.22595 161050.87 161050.87 -100.46127 -100.46127 33000 -36343.678 -36343.678 -36686.419 -36686.419 331.48638 331.48638 161068.98 161068.98 -158.96241 -158.96241 Loop time of 74.5019 on 1 procs for 1000 steps with 8000 atoms Performance: 1.160 ns/day, 20.695 hours/ns, 13.422 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.617 | 73.617 | 73.617 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092776 | 0.092776 | 0.092776 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.63625 | 0.63625 | 0.63625 | 0.0 | 0.85 Other | | 0.1563 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272780 ave 272780 max 272780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272780 Ave neighs/atom = 34.0975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349950784526, Press = -0.252313664679601 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36343.678 -36343.678 -36686.419 -36686.419 331.48638 331.48638 161068.98 161068.98 -158.96241 -158.96241 34000 -36349.979 -36349.979 -36690.713 -36690.713 329.54605 329.54605 161064.84 161064.84 -167.46349 -167.46349 Loop time of 73.4866 on 1 procs for 1000 steps with 8000 atoms Performance: 1.176 ns/day, 20.413 hours/ns, 13.608 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.54 | 72.54 | 72.54 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092845 | 0.092845 | 0.092845 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.75775 | 0.75775 | 0.75775 | 0.0 | 1.03 Other | | 0.09597 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272846 ave 272846 max 272846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272846 Ave neighs/atom = 34.1058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382601259518, Press = 0.330504009490583 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36349.979 -36349.979 -36690.713 -36690.713 329.54605 329.54605 161064.84 161064.84 -167.46349 -167.46349 35000 -36342.022 -36342.022 -36690.188 -36690.188 336.73321 336.73321 161063.43 161063.43 -107.54044 -107.54044 Loop time of 69.1406 on 1 procs for 1000 steps with 8000 atoms Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.384 | 68.384 | 68.384 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.19 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.54747 | 0.54747 | 0.54747 | 0.0 | 0.79 Other | | 0.07646 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272790 ave 272790 max 272790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272790 Ave neighs/atom = 34.0988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392552395366, Press = 0.44888423683983 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36342.022 -36342.022 -36690.188 -36690.188 336.73321 336.73321 161063.43 161063.43 -107.54044 -107.54044 36000 -36349.074 -36349.074 -36692.459 -36692.459 332.10948 332.10948 161032.84 161032.84 34.689828 34.689828 Loop time of 68.169 on 1 procs for 1000 steps with 8000 atoms Performance: 1.267 ns/day, 18.936 hours/ns, 14.669 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.339 | 67.339 | 67.339 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13377 | 0.13377 | 0.13377 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.64002 | 0.64002 | 0.64002 | 0.0 | 0.94 Other | | 0.05658 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272826 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 34.1033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391196085422, Press = 0.11866463483546 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36349.074 -36349.074 -36692.459 -36692.459 332.10948 332.10948 161032.84 161032.84 34.689828 34.689828 37000 -36338.024 -36338.024 -36682.525 -36682.525 333.18903 333.18903 161044.49 161044.49 72.83147 72.83147 Loop time of 67.9216 on 1 procs for 1000 steps with 8000 atoms Performance: 1.272 ns/day, 18.867 hours/ns, 14.723 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.116 | 67.116 | 67.116 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59612 | 0.59612 | 0.59612 | 0.0 | 0.88 Other | | 0.05685 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272798 ave 272798 max 272798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272798 Ave neighs/atom = 34.0998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423465047523, Press = -0.18735498902523 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36338.024 -36338.024 -36682.525 -36682.525 333.18903 333.18903 161044.49 161044.49 72.83147 72.83147 38000 -36345.779 -36345.779 -36687.256 -36687.256 330.26382 330.26382 161031.5 161031.5 76.947866 76.947866 Loop time of 68.0401 on 1 procs for 1000 steps with 8000 atoms Performance: 1.270 ns/day, 18.900 hours/ns, 14.697 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.207 | 67.207 | 67.207 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.66406 | 0.66406 | 0.66406 | 0.0 | 0.98 Other | | 0.05622 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272858 ave 272858 max 272858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272858 Ave neighs/atom = 34.1073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434959533608, Press = -0.264392873736561 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36345.779 -36345.779 -36687.256 -36687.256 330.26382 330.26382 161031.5 161031.5 76.947866 76.947866 39000 -36352.949 -36352.949 -36693.494 -36693.494 329.36272 329.36272 161033.38 161033.38 -9.9324781 -9.9324781 Loop time of 80.6582 on 1 procs for 1000 steps with 8000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.674 | 79.674 | 79.674 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.14 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.83594 | 0.83594 | 0.83594 | 0.0 | 1.04 Other | | 0.03603 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272894 ave 272894 max 272894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272894 Ave neighs/atom = 34.1118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442925892375, Press = -0.395835728997223 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36352.949 -36352.949 -36693.494 -36693.494 329.36272 329.36272 161033.38 161033.38 -9.9324781 -9.9324781 40000 -36347.296 -36347.296 -36691.067 -36691.067 332.48204 332.48204 161037.17 161037.17 26.573315 26.573315 Loop time of 80.6617 on 1 procs for 1000 steps with 8000 atoms Performance: 1.071 ns/day, 22.406 hours/ns, 12.397 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.796 | 79.796 | 79.796 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12314 | 0.12314 | 0.12314 | 0.0 | 0.15 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.60552 | 0.60552 | 0.60552 | 0.0 | 0.75 Other | | 0.1365 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272838 ave 272838 max 272838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272838 Ave neighs/atom = 34.1048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425152123699, Press = -0.425373881703206 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36347.296 -36347.296 -36691.067 -36691.067 332.48204 332.48204 161037.17 161037.17 26.573315 26.573315 41000 -36352.693 -36352.693 -36698.047 -36698.047 334.01349 334.01349 161028.97 161028.97 29.529562 29.529562 Loop time of 75.5049 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.974 hours/ns, 13.244 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.668 | 74.668 | 74.668 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14592 | 0.14592 | 0.14592 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57454 | 0.57454 | 0.57454 | 0.0 | 0.76 Other | | 0.1169 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272830 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.1037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390545404601, Press = -0.415618075106756 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36352.693 -36352.693 -36698.047 -36698.047 334.01349 334.01349 161028.97 161028.97 29.529562 29.529562 42000 -36348.199 -36348.199 -36690.499 -36690.499 331.05993 331.05993 161020.73 161020.73 138.18595 138.18595 Loop time of 75.4491 on 1 procs for 1000 steps with 8000 atoms Performance: 1.145 ns/day, 20.958 hours/ns, 13.254 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.467 | 74.467 | 74.467 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.76987 | 0.76987 | 0.76987 | 0.0 | 1.02 Other | | 0.05809 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272770 ave 272770 max 272770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272770 Ave neighs/atom = 34.0962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396563821234, Press = -0.34317100076703 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36348.199 -36348.199 -36690.499 -36690.499 331.05993 331.05993 161020.73 161020.73 138.18595 138.18595 43000 -36349.779 -36349.779 -36694.843 -36694.843 333.73325 333.73325 160997.54 160997.54 268.7182 268.7182 Loop time of 74.386 on 1 procs for 1000 steps with 8000 atoms Performance: 1.162 ns/day, 20.663 hours/ns, 13.443 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.547 | 73.547 | 73.547 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093406 | 0.093406 | 0.093406 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70805 | 0.70805 | 0.70805 | 0.0 | 0.95 Other | | 0.0373 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272854 ave 272854 max 272854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272854 Ave neighs/atom = 34.1067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373588846435, Press = -0.217300922452228 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36349.779 -36349.779 -36694.843 -36694.843 333.73325 333.73325 160997.54 160997.54 268.7182 268.7182 44000 -36350.857 -36350.857 -36696.749 -36696.749 334.53388 334.53388 160972.73 160972.73 421.32324 421.32324 Loop time of 72.3613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.194 ns/day, 20.100 hours/ns, 13.820 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.496 | 71.496 | 71.496 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073738 | 0.073738 | 0.073738 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69462 | 0.69462 | 0.69462 | 0.0 | 0.96 Other | | 0.09687 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272832 ave 272832 max 272832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272832 Ave neighs/atom = 34.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372107493063, Press = -0.143974045315904 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36350.857 -36350.857 -36696.749 -36696.749 334.53388 334.53388 160972.73 160972.73 421.32324 421.32324 45000 -36347.046 -36347.046 -36686.454 -36686.454 328.26301 328.26301 160926.27 160926.27 790.60657 790.60657 Loop time of 72.2917 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.081 hours/ns, 13.833 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.364 | 71.364 | 71.364 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1966 | 0.1966 | 0.1966 | 0.0 | 0.27 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.63415 | 0.63415 | 0.63415 | 0.0 | 0.88 Other | | 0.097 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272788 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 34.0985 Neighbor list builds = 0 Dangerous builds = 0 161041.779943377 LAMMPS calculation completed 78 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36391.243 -36391.243 -36713.951 -36713.951 312.11119 312.11119 161090.27 161090.27 -685.94711 -685.94711 46000 -36380.21 -36380.21 -36711.907 -36711.907 320.80479 320.80479 160996.13 160996.13 25.823667 25.823667 Loop time of 71.0616 on 1 procs for 1000 steps with 8000 atoms Performance: 1.216 ns/day, 19.739 hours/ns, 14.072 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.225 | 70.225 | 70.225 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.64573 | 0.64573 | 0.64573 | 0.0 | 0.91 Other | | 0.05679 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272598 ave 272598 max 272598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272598 Ave neighs/atom = 34.0748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.598933233643, Press = -0.540039340353303 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36380.21 -36380.21 -36711.907 -36711.907 320.80479 320.80479 160996.13 160996.13 25.823667 25.823667 47000 -36390.575 -36390.575 -36711.506 -36711.506 310.39331 310.39331 160934.99 160934.99 357.1416 357.1416 Loop time of 74.7922 on 1 procs for 1000 steps with 8000 atoms Performance: 1.155 ns/day, 20.776 hours/ns, 13.370 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.751 | 73.751 | 73.751 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13484 | 0.13484 | 0.13484 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.86982 | 0.86982 | 0.86982 | 0.0 | 1.16 Other | | 0.0367 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272662 ave 272662 max 272662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272662 Ave neighs/atom = 34.0827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.614079588904, Press = -0.355653304484101 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36390.575 -36390.575 -36711.506 -36711.506 310.39331 310.39331 160934.99 160934.99 357.1416 357.1416 48000 -36377.888 -36377.888 -36711.172 -36711.172 322.33973 322.33973 160947.33 160947.33 361.97295 361.97295 Loop time of 79.5378 on 1 procs for 1000 steps with 8000 atoms Performance: 1.086 ns/day, 22.094 hours/ns, 12.573 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.49 | 78.49 | 78.49 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.22 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.66637 | 0.66637 | 0.66637 | 0.0 | 0.84 Other | | 0.2071 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272770 ave 272770 max 272770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272770 Ave neighs/atom = 34.0962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634292380264, Press = -0.0853405776083806 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36377.888 -36377.888 -36711.172 -36711.172 322.33973 322.33973 160947.33 160947.33 361.97295 361.97295 49000 -36388.632 -36388.632 -36711.161 -36711.161 311.93786 311.93786 161042.93 161042.93 -361.76853 -361.76853 Loop time of 79.2501 on 1 procs for 1000 steps with 8000 atoms Performance: 1.090 ns/day, 22.014 hours/ns, 12.618 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.43 | 78.43 | 78.43 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17367 | 0.17367 | 0.17367 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.61029 | 0.61029 | 0.61029 | 0.0 | 0.77 Other | | 0.03596 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272708 ave 272708 max 272708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272708 Ave neighs/atom = 34.0885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.617286145717, Press = 0.436923415742648 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36388.632 -36388.632 -36711.161 -36711.161 311.93786 311.93786 161042.93 161042.93 -361.76853 -361.76853 50000 -36391.555 -36391.555 -36713.831 -36713.831 311.69338 311.69338 161169.79 161169.79 -1219.9079 -1219.9079 Loop time of 79.6089 on 1 procs for 1000 steps with 8000 atoms Performance: 1.085 ns/day, 22.114 hours/ns, 12.561 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.726 | 78.726 | 78.726 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15164 | 0.15164 | 0.15164 | 0.0 | 0.19 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.62503 | 0.62503 | 0.62503 | 0.0 | 0.79 Other | | 0.1063 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272710 ave 272710 max 272710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272710 Ave neighs/atom = 34.0887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.625368644315, Press = -0.144232915543862 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36391.555 -36391.555 -36713.831 -36713.831 311.69338 311.69338 161169.79 161169.79 -1219.9079 -1219.9079 51000 -36385.976 -36385.976 -36710.293 -36710.293 313.66747 313.66747 161071.47 161071.47 -534.5345 -534.5345 Loop time of 79.1158 on 1 procs for 1000 steps with 8000 atoms Performance: 1.092 ns/day, 21.977 hours/ns, 12.640 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.268 | 78.268 | 78.268 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1141 | 0.1141 | 0.1141 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.61716 | 0.61716 | 0.61716 | 0.0 | 0.78 Other | | 0.1164 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272644 ave 272644 max 272644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272644 Ave neighs/atom = 34.0805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.636201107535, Press = -0.588960654997627 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36385.976 -36385.976 -36710.293 -36710.293 313.66747 313.66747 161071.47 161071.47 -534.5345 -534.5345 52000 -36390.767 -36390.767 -36713.801 -36713.801 312.42663 312.42663 160957.86 160957.86 191.42358 191.42358 Loop time of 75.0121 on 1 procs for 1000 steps with 8000 atoms Performance: 1.152 ns/day, 20.837 hours/ns, 13.331 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.057 | 74.057 | 74.057 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14394 | 0.14394 | 0.14394 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67432 | 0.67432 | 0.67432 | 0.0 | 0.90 Other | | 0.1364 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.657325458568, Press = -0.519019421004537 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36390.767 -36390.767 -36713.801 -36713.801 312.42663 312.42663 160957.86 160957.86 191.42358 191.42358 53000 -36383.745 -36383.745 -36706.986 -36706.986 312.6271 312.6271 160926.91 160926.91 463.75491 463.75491 Loop time of 77.043 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.401 hours/ns, 12.980 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.107 | 76.107 | 76.107 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.20 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.66535 | 0.66535 | 0.66535 | 0.0 | 0.86 Other | | 0.1163 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272766 ave 272766 max 272766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272766 Ave neighs/atom = 34.0958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.656917288127, Press = -0.264466284262025 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36383.745 -36383.745 -36706.986 -36706.986 312.6271 312.6271 160926.91 160926.91 463.75491 463.75491 54000 -36386.237 -36386.237 -36713.222 -36713.222 316.24724 316.24724 160942.5 160942.5 331.83758 331.83758 Loop time of 75.5035 on 1 procs for 1000 steps with 8000 atoms Performance: 1.144 ns/day, 20.973 hours/ns, 13.244 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.492 | 74.492 | 74.492 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.79996 | 0.79996 | 0.79996 | 0.0 | 1.06 Other | | 0.05663 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272802 ave 272802 max 272802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272802 Ave neighs/atom = 34.1003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.633973098289, Press = 0.0268032526361525 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36386.237 -36386.237 -36713.222 -36713.222 316.24724 316.24724 160942.5 160942.5 331.83758 331.83758 55000 -36393.753 -36393.753 -36715.158 -36715.158 310.85142 310.85142 161065.81 161065.81 -549.02543 -549.02543 Loop time of 77.0817 on 1 procs for 1000 steps with 8000 atoms Performance: 1.121 ns/day, 21.412 hours/ns, 12.973 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.157 | 76.157 | 76.157 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.15 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.75449 | 0.75449 | 0.75449 | 0.0 | 0.98 Other | | 0.05653 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272722 ave 272722 max 272722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272722 Ave neighs/atom = 34.0902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.608052878198, Press = 0.329930388658434 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36393.753 -36393.753 -36715.158 -36715.158 310.85142 310.85142 161065.81 161065.81 -549.02543 -549.02543 56000 -36384.906 -36384.906 -36713.701 -36713.701 317.99818 317.99818 161165 161165 -1154.1366 -1154.1366 Loop time of 76.7252 on 1 procs for 1000 steps with 8000 atoms Performance: 1.126 ns/day, 21.313 hours/ns, 13.034 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.846 | 75.846 | 75.846 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.68606 | 0.68606 | 0.68606 | 0.0 | 0.89 Other | | 0.07833 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272634 ave 272634 max 272634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272634 Ave neighs/atom = 34.0793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.609182332257, Press = -0.221230051429565 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36384.906 -36384.906 -36713.701 -36713.701 317.99818 317.99818 161165 161165 -1154.1366 -1154.1366 57000 -36384.452 -36384.452 -36709.074 -36709.074 313.96297 313.96297 161041.45 161041.45 -306.22742 -306.22742 Loop time of 75.7771 on 1 procs for 1000 steps with 8000 atoms Performance: 1.140 ns/day, 21.049 hours/ns, 13.197 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.767 | 74.767 | 74.767 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79151 | 0.79151 | 0.79151 | 0.0 | 1.04 Other | | 0.05618 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272622 ave 272622 max 272622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272622 Ave neighs/atom = 34.0778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.6091819367, Press = -0.453156754378599 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36384.452 -36384.452 -36709.074 -36709.074 313.96297 313.96297 161041.45 161041.45 -306.22742 -306.22742 58000 -36389.875 -36389.875 -36713.844 -36713.844 313.33102 313.33102 160954.53 160954.53 215.26473 215.26473 Loop time of 69.0782 on 1 procs for 1000 steps with 8000 atoms Performance: 1.251 ns/day, 19.188 hours/ns, 14.476 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.04 | 68.04 | 68.04 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07364 | 0.07364 | 0.07364 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88716 | 0.88716 | 0.88716 | 0.0 | 1.28 Other | | 0.07718 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272674 ave 272674 max 272674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272674 Ave neighs/atom = 34.0842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.628623744853, Press = -0.389426106389212 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36389.875 -36389.875 -36713.844 -36713.844 313.33102 313.33102 160954.53 160954.53 215.26473 215.26473 59000 -36383.131 -36383.131 -36714.296 -36714.296 320.2907 320.2907 160917.6 160917.6 508.68625 508.68625 Loop time of 62.4853 on 1 procs for 1000 steps with 8000 atoms Performance: 1.383 ns/day, 17.357 hours/ns, 16.004 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.642 | 61.642 | 61.642 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095455 | 0.095455 | 0.095455 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63012 | 0.63012 | 0.63012 | 0.0 | 1.01 Other | | 0.1175 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272648 ave 272648 max 272648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272648 Ave neighs/atom = 34.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.629001794522, Press = -0.183723119220103 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36383.131 -36383.131 -36714.296 -36714.296 320.2907 320.2907 160917.6 160917.6 508.68625 508.68625 60000 -36388.753 -36388.753 -36712.671 -36712.671 313.28115 313.28115 160943.24 160943.24 304.69888 304.69888 Loop time of 62.0283 on 1 procs for 1000 steps with 8000 atoms Performance: 1.393 ns/day, 17.230 hours/ns, 16.122 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.169 | 61.169 | 61.169 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19687 | 0.19687 | 0.19687 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.50418 | 0.50418 | 0.50418 | 0.0 | 0.81 Other | | 0.1583 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272702 ave 272702 max 272702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272702 Ave neighs/atom = 34.0877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.632208627008, Press = 0.0855551192530451 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36388.753 -36388.753 -36712.671 -36712.671 313.28115 313.28115 160943.24 160943.24 304.69888 304.69888 61000 -36391.863 -36391.863 -36716.504 -36716.504 313.98082 313.98082 161053.93 161053.93 -472.42955 -472.42955 Loop time of 62.5239 on 1 procs for 1000 steps with 8000 atoms Performance: 1.382 ns/day, 17.368 hours/ns, 15.994 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.781 | 61.781 | 61.781 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54999 | 0.54999 | 0.54999 | 0.0 | 0.88 Other | | 0.07722 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272736 ave 272736 max 272736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272736 Ave neighs/atom = 34.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.645635574201, Press = 0.102367130140563 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36391.863 -36391.863 -36716.504 -36716.504 313.98082 313.98082 161053.93 161053.93 -472.42955 -472.42955 62000 -36386.667 -36386.667 -36714.598 -36714.598 317.16218 317.16218 161122.86 161122.86 -883.20242 -883.20242 Loop time of 62.1723 on 1 procs for 1000 steps with 8000 atoms Performance: 1.390 ns/day, 17.270 hours/ns, 16.084 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.362 | 61.362 | 61.362 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13535 | 0.13535 | 0.13535 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63801 | 0.63801 | 0.63801 | 0.0 | 1.03 Other | | 0.03665 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272664 ave 272664 max 272664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272664 Ave neighs/atom = 34.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.634419379942, Press = -0.275108268132206 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36386.667 -36386.667 -36714.598 -36714.598 317.16218 317.16218 161122.86 161122.86 -883.20242 -883.20242 63000 -36387.948 -36387.948 -36716.35 -36716.35 317.61897 317.61897 161041.66 161041.66 -348.88757 -348.88757 Loop time of 59.5513 on 1 procs for 1000 steps with 8000 atoms Performance: 1.451 ns/day, 16.542 hours/ns, 16.792 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.874 | 58.874 | 58.874 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096382 | 0.096382 | 0.096382 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.54293 | 0.54293 | 0.54293 | 0.0 | 0.91 Other | | 0.03797 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272634 ave 272634 max 272634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272634 Ave neighs/atom = 34.0793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.63622907936, Press = -0.524963992393157 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36387.948 -36387.948 -36716.35 -36716.35 317.61897 317.61897 161041.66 161041.66 -348.88757 -348.88757 64000 -36389.361 -36389.361 -36716.678 -36716.678 316.56967 316.56967 160931.24 160931.24 365.98383 365.98383 Loop time of 56.2249 on 1 procs for 1000 steps with 8000 atoms Performance: 1.537 ns/day, 15.618 hours/ns, 17.786 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.497 | 55.497 | 55.497 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56222 | 0.56222 | 0.56222 | 0.0 | 1.00 Other | | 0.0586 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272620 ave 272620 max 272620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272620 Ave neighs/atom = 34.0775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.65330799647, Press = -0.429593721245364 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36389.361 -36389.361 -36716.678 -36716.678 316.56967 316.56967 160931.24 160931.24 365.98383 365.98383 65000 -36390.421 -36390.421 -36712.106 -36712.106 311.12155 311.12155 160911.5 160911.5 513.43947 513.43947 Loop time of 59.5949 on 1 procs for 1000 steps with 8000 atoms Performance: 1.450 ns/day, 16.554 hours/ns, 16.780 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.663 | 58.663 | 58.663 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.72806 | 0.72806 | 0.72806 | 0.0 | 1.22 Other | | 0.07702 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272740 ave 272740 max 272740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272740 Ave neighs/atom = 34.0925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.659164621448, Press = -0.153160646403305 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36390.421 -36390.421 -36712.106 -36712.106 311.12155 311.12155 160911.5 160911.5 513.43947 513.43947 66000 -36394.874 -36394.874 -36715.73 -36715.73 310.31995 310.31995 160956.73 160956.73 167.38446 167.38446 Loop time of 57.4578 on 1 procs for 1000 steps with 8000 atoms Performance: 1.504 ns/day, 15.961 hours/ns, 17.404 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.784 | 56.784 | 56.784 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46007 | 0.46007 | 0.46007 | 0.0 | 0.80 Other | | 0.09782 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272740 ave 272740 max 272740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272740 Ave neighs/atom = 34.0925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.662912757111, Press = -0.0603589098852079 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36394.874 -36394.874 -36715.73 -36715.73 310.31995 310.31995 160956.73 160956.73 167.38446 167.38446 67000 -36386.589 -36386.589 -36707.504 -36707.504 310.3777 310.3777 161010.09 161010.09 -101.55536 -101.55536 Loop time of 57.766 on 1 procs for 1000 steps with 8000 atoms Performance: 1.496 ns/day, 16.046 hours/ns, 17.311 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.959 | 56.959 | 56.959 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17672 | 0.17672 | 0.17672 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56147 | 0.56147 | 0.56147 | 0.0 | 0.97 Other | | 0.06847 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272726 ave 272726 max 272726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272726 Ave neighs/atom = 34.0907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.642624975819, Press = -0.118377156529872 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36386.589 -36386.589 -36707.504 -36707.504 310.3777 310.3777 161010.09 161010.09 -101.55536 -101.55536 68000 -36390.281 -36390.281 -36710.435 -36710.435 309.64088 309.64088 161009.18 161009.18 -138.44423 -138.44423 Loop time of 57.6411 on 1 procs for 1000 steps with 8000 atoms Performance: 1.499 ns/day, 16.011 hours/ns, 17.349 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.983 | 56.983 | 56.983 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074689 | 0.074689 | 0.074689 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52609 | 0.52609 | 0.52609 | 0.0 | 0.91 Other | | 0.05734 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272696 ave 272696 max 272696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272696 Ave neighs/atom = 34.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.611560199688, Press = -0.180994642398302 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36390.281 -36390.281 -36710.435 -36710.435 309.64088 309.64088 161009.18 161009.18 -138.44423 -138.44423 69000 -36392.825 -36392.825 -36713.414 -36713.414 310.06173 310.06173 161009.18 161009.18 -163.16164 -163.16164 Loop time of 56.576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.527 ns/day, 15.716 hours/ns, 17.675 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.727 | 55.727 | 55.727 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076816 | 0.076816 | 0.076816 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.69357 | 0.69357 | 0.69357 | 0.0 | 1.23 Other | | 0.07831 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272700 ave 272700 max 272700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272700 Ave neighs/atom = 34.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.607208789637, Press = -0.265157888861689 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36392.825 -36392.825 -36713.414 -36713.414 310.06173 310.06173 161009.18 161009.18 -163.16164 -163.16164 70000 -36391.147 -36391.147 -36715.191 -36715.191 313.40333 313.40333 160967.5 160967.5 111.28324 111.28324 Loop time of 54.0465 on 1 procs for 1000 steps with 8000 atoms Performance: 1.599 ns/day, 15.013 hours/ns, 18.503 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.386 | 53.386 | 53.386 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076546 | 0.076546 | 0.076546 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5051 | 0.5051 | 0.5051 | 0.0 | 0.93 Other | | 0.07868 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272684 ave 272684 max 272684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272684 Ave neighs/atom = 34.0855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.599427006365, Press = -0.40039164794675 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36391.147 -36391.147 -36715.191 -36715.191 313.40333 313.40333 160967.5 160967.5 111.28324 111.28324 71000 -36387.794 -36387.794 -36713.565 -36713.565 315.07301 315.07301 160871.79 160871.79 797.11624 797.11624 Loop time of 53.7803 on 1 procs for 1000 steps with 8000 atoms Performance: 1.607 ns/day, 14.939 hours/ns, 18.594 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.21 | 53.21 | 53.21 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37354 | 0.37354 | 0.37354 | 0.0 | 0.69 Other | | 0.07964 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272730 ave 272730 max 272730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272730 Ave neighs/atom = 34.0913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.581717888519, Press = -0.256406963838695 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36387.794 -36387.794 -36713.565 -36713.565 315.07301 315.07301 160871.79 160871.79 797.11624 797.11624 72000 -36392.748 -36392.748 -36716.985 -36716.985 313.58949 313.58949 160873.21 160873.21 730.1767 730.1767 Loop time of 53.2275 on 1 procs for 1000 steps with 8000 atoms Performance: 1.623 ns/day, 14.785 hours/ns, 18.787 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.521 | 52.521 | 52.521 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077973 | 0.077973 | 0.077973 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53578 | 0.53578 | 0.53578 | 0.0 | 1.01 Other | | 0.09237 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272728 ave 272728 max 272728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272728 Ave neighs/atom = 34.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.573859502947, Press = 0.106056688533446 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36392.748 -36392.748 -36716.985 -36716.985 313.58949 313.58949 160873.21 160873.21 730.1767 730.1767 73000 -36388.449 -36388.449 -36712.114 -36712.114 313.03639 313.03639 161020.15 161020.15 -204.85555 -204.85555 Loop time of 51.6613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.672 ns/day, 14.350 hours/ns, 19.357 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.979 | 50.979 | 50.979 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13742 | 0.13742 | 0.13742 | 0.0 | 0.27 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48372 | 0.48372 | 0.48372 | 0.0 | 0.94 Other | | 0.06086 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272736 ave 272736 max 272736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272736 Ave neighs/atom = 34.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.563903993405, Press = 0.115181108791241 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36388.449 -36388.449 -36712.114 -36712.114 313.03639 313.03639 161020.15 161020.15 -204.85555 -204.85555 74000 -36389.325 -36389.325 -36712.177 -36712.177 312.25117 312.25117 161038.83 161038.83 -337.64093 -337.64093 Loop time of 56.7174 on 1 procs for 1000 steps with 8000 atoms Performance: 1.523 ns/day, 15.755 hours/ns, 17.631 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.005 | 56.005 | 56.005 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077637 | 0.077637 | 0.077637 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.53565 | 0.53565 | 0.53565 | 0.0 | 0.94 Other | | 0.09919 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272670 ave 272670 max 272670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272670 Ave neighs/atom = 34.0838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.535722673486, Press = -0.146604533561057 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -36389.325 -36389.325 -36712.177 -36712.177 312.25117 312.25117 161038.83 161038.83 -337.64093 -337.64093 75000 -36393.209 -36393.209 -36714.706 -36714.706 310.93933 310.93933 161011.36 161011.36 -196.3549 -196.3549 Loop time of 57.1849 on 1 procs for 1000 steps with 8000 atoms Performance: 1.511 ns/day, 15.885 hours/ns, 17.487 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.398 | 56.398 | 56.398 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1777 | 0.1777 | 0.1777 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54982 | 0.54982 | 0.54982 | 0.0 | 0.96 Other | | 0.05922 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272674 ave 272674 max 272674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272674 Ave neighs/atom = 34.0842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529586916229, Press = -0.258004546554702 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -36393.209 -36393.209 -36714.706 -36714.706 310.93933 310.93933 161011.36 161011.36 -196.3549 -196.3549 76000 -36383.687 -36383.687 -36713.015 -36713.015 318.51375 318.51375 160981.22 160981.22 88.814263 88.814263 Loop time of 49.6691 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.797 hours/ns, 20.133 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.155 | 49.155 | 49.155 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095769 | 0.095769 | 0.095769 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.36003 | 0.36003 | 0.36003 | 0.0 | 0.72 Other | | 0.05785 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272732 ave 272732 max 272732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272732 Ave neighs/atom = 34.0915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.519274016121, Press = -0.286544313208569 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -36383.687 -36383.687 -36713.015 -36713.015 318.51375 318.51375 160981.22 160981.22 88.814263 88.814263 77000 -36383.626 -36383.626 -36710.299 -36710.299 315.94581 315.94581 160916.38 160916.38 528.61756 528.61756 Loop time of 54.2775 on 1 procs for 1000 steps with 8000 atoms Performance: 1.592 ns/day, 15.077 hours/ns, 18.424 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.722 | 53.722 | 53.722 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057964 | 0.057964 | 0.057964 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.45825 | 0.45825 | 0.45825 | 0.0 | 0.84 Other | | 0.03921 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272738 ave 272738 max 272738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272738 Ave neighs/atom = 34.0922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.523543112438, Press = -0.201202268480213 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -36383.626 -36383.626 -36710.299 -36710.299 315.94581 315.94581 160916.38 160916.38 528.61756 528.61756 78000 -36393.317 -36393.317 -36713.343 -36713.343 309.5174 309.5174 160893.8 160893.8 602.9631 602.9631 Loop time of 52.2278 on 1 procs for 1000 steps with 8000 atoms Performance: 1.654 ns/day, 14.508 hours/ns, 19.147 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.543 | 51.543 | 51.543 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05947 | 0.05947 | 0.05947 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.56562 | 0.56562 | 0.56562 | 0.0 | 1.08 Other | | 0.05916 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272770 ave 272770 max 272770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272770 Ave neighs/atom = 34.0962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.532549052799, Press = 0.0854718693193286 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -36393.317 -36393.317 -36713.343 -36713.343 309.5174 309.5174 160893.8 160893.8 602.9631 602.9631 79000 -36393.076 -36393.076 -36715.929 -36715.929 312.25175 312.25175 161027.54 161027.54 -293.9613 -293.9613 Loop time of 58.5824 on 1 procs for 1000 steps with 8000 atoms Performance: 1.475 ns/day, 16.273 hours/ns, 17.070 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.95 | 57.95 | 57.95 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077031 | 0.077031 | 0.077031 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.49687 | 0.49687 | 0.49687 | 0.0 | 0.85 Other | | 0.05849 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272748 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.0935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.522195176132, Press = 0.108748623865022 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -36393.076 -36393.076 -36715.929 -36715.929 312.25175 312.25175 161027.54 161027.54 -293.9613 -293.9613 80000 -36389.423 -36389.423 -36710.629 -36710.629 310.65865 310.65865 161095.17 161095.17 -707.08389 -707.08389 Loop time of 60.257 on 1 procs for 1000 steps with 8000 atoms Performance: 1.434 ns/day, 16.738 hours/ns, 16.596 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.552 | 59.552 | 59.552 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.45206 | 0.45206 | 0.45206 | 0.0 | 0.75 Other | | 0.09636 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272672 ave 272672 max 272672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272672 Ave neighs/atom = 34.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.509153460022, Press = -0.148541528923146 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -36389.423 -36389.423 -36710.629 -36710.629 310.65865 310.65865 161095.17 161095.17 -707.08389 -707.08389 81000 -36397.316 -36397.316 -36713.747 -36713.747 306.04084 306.04084 161037.64 161037.64 -381.24438 -381.24438 Loop time of 59.1099 on 1 procs for 1000 steps with 8000 atoms Performance: 1.462 ns/day, 16.419 hours/ns, 16.918 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.557 | 58.557 | 58.557 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075347 | 0.075347 | 0.075347 | 0.0 | 0.13 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.41956 | 0.41956 | 0.41956 | 0.0 | 0.71 Other | | 0.05749 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272658 ave 272658 max 272658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272658 Ave neighs/atom = 34.0823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480902786771, Press = -0.323177057939955 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -36397.316 -36397.316 -36713.747 -36713.747 306.04084 306.04084 161037.64 161037.64 -381.24438 -381.24438 82000 -36389.281 -36389.281 -36713.554 -36713.554 313.62518 313.62518 160969.41 160969.41 125.04569 125.04569 Loop time of 61.1975 on 1 procs for 1000 steps with 8000 atoms Performance: 1.412 ns/day, 16.999 hours/ns, 16.341 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.393 | 60.393 | 60.393 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075783 | 0.075783 | 0.075783 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.65496 | 0.65496 | 0.65496 | 0.0 | 1.07 Other | | 0.07387 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272696 ave 272696 max 272696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272696 Ave neighs/atom = 34.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.473990664526, Press = -0.317066535874969 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -36389.281 -36389.281 -36713.554 -36713.554 313.62518 313.62518 160969.41 160969.41 125.04569 125.04569 83000 -36388.271 -36388.271 -36712.08 -36712.08 313.17632 313.17632 160945.18 160945.18 304.39171 304.39171 Loop time of 59.05 on 1 procs for 1000 steps with 8000 atoms Performance: 1.463 ns/day, 16.403 hours/ns, 16.935 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.413 | 58.413 | 58.413 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096517 | 0.096517 | 0.096517 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.44225 | 0.44225 | 0.44225 | 0.0 | 0.75 Other | | 0.09774 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272620 ave 272620 max 272620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272620 Ave neighs/atom = 34.0775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469336541817, Press = -0.18953050277559 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -36388.271 -36388.271 -36712.08 -36712.08 313.17632 313.17632 160945.18 160945.18 304.39171 304.39171 84000 -36394.324 -36394.324 -36715.89 -36715.89 311.00616 311.00616 160952.33 160952.33 198.12926 198.12926 Loop time of 59.6463 on 1 procs for 1000 steps with 8000 atoms Performance: 1.449 ns/day, 16.568 hours/ns, 16.765 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.927 | 58.927 | 58.927 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17725 | 0.17725 | 0.17725 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.50433 | 0.50433 | 0.50433 | 0.0 | 0.85 Other | | 0.03776 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272670 ave 272670 max 272670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272670 Ave neighs/atom = 34.0838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.464817924409, Press = -0.103377900011994 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -36394.324 -36394.324 -36715.89 -36715.89 311.00616 311.00616 160952.33 160952.33 198.12926 198.12926 85000 -36387.124 -36387.124 -36716.478 -36716.478 318.53883 318.53883 161003.7 161003.7 -101.52425 -101.52425 Loop time of 59.4713 on 1 procs for 1000 steps with 8000 atoms Performance: 1.453 ns/day, 16.520 hours/ns, 16.815 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.749 | 58.749 | 58.749 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055787 | 0.055787 | 0.055787 | 0.0 | 0.09 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.52952 | 0.52952 | 0.52952 | 0.0 | 0.89 Other | | 0.1373 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272674 ave 272674 max 272674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272674 Ave neighs/atom = 34.0842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.456688371352, Press = -0.0818279402932373 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -36387.124 -36387.124 -36716.478 -36716.478 318.53883 318.53883 161003.7 161003.7 -101.52425 -101.52425 86000 -36395.458 -36395.458 -36715.903 -36715.903 309.9229 309.9229 161083.55 161083.55 -680.41911 -680.41911 Loop time of 55.3765 on 1 procs for 1000 steps with 8000 atoms Performance: 1.560 ns/day, 15.382 hours/ns, 18.058 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.446 | 54.446 | 54.446 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21726 | 0.21726 | 0.21726 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.63513 | 0.63513 | 0.63513 | 0.0 | 1.15 Other | | 0.07849 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272688 ave 272688 max 272688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272688 Ave neighs/atom = 34.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435690187784, Press = -0.145185670499707 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -36395.458 -36395.458 -36715.903 -36715.903 309.9229 309.9229 161083.55 161083.55 -680.41911 -680.41911 87000 -36390.346 -36390.346 -36712.736 -36712.736 311.8036 311.8036 161095.97 161095.97 -716.95205 -716.95205 Loop time of 58.554 on 1 procs for 1000 steps with 8000 atoms Performance: 1.476 ns/day, 16.265 hours/ns, 17.078 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.846 | 57.846 | 57.846 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057373 | 0.057373 | 0.057373 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.55161 | 0.55161 | 0.55161 | 0.0 | 0.94 Other | | 0.09888 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272606 ave 272606 max 272606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272606 Ave neighs/atom = 34.0757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432023176396, Press = -0.445689428467314 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -36390.346 -36390.346 -36712.736 -36712.736 311.8036 311.8036 161095.97 161095.97 -716.95205 -716.95205 88000 -36391.881 -36391.881 -36715.934 -36715.934 313.41182 313.41182 160941.09 160941.09 291.89043 291.89043 Loop time of 54.7567 on 1 procs for 1000 steps with 8000 atoms Performance: 1.578 ns/day, 15.210 hours/ns, 18.263 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.883 | 53.883 | 53.883 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20123 | 0.20123 | 0.20123 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61302 | 0.61302 | 0.61302 | 0.0 | 1.12 Other | | 0.05903 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272602 ave 272602 max 272602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272602 Ave neighs/atom = 34.0752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432825524909, Press = -0.427754609177807 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -36391.881 -36391.881 -36715.934 -36715.934 313.41182 313.41182 160941.09 160941.09 291.89043 291.89043 89000 -36384.613 -36384.613 -36709.847 -36709.847 314.55453 314.55453 160912.74 160912.74 533.07588 533.07588 Loop time of 63.1753 on 1 procs for 1000 steps with 8000 atoms Performance: 1.368 ns/day, 17.549 hours/ns, 15.829 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.361 | 62.361 | 62.361 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13501 | 0.13501 | 0.13501 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55861 | 0.55861 | 0.55861 | 0.0 | 0.88 Other | | 0.1202 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272626 ave 272626 max 272626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272626 Ave neighs/atom = 34.0782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446962680578, Press = -0.184811743468931 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -36384.613 -36384.613 -36709.847 -36709.847 314.55453 314.55453 160912.74 160912.74 533.07588 533.07588 90000 -36388.15 -36388.15 -36709.922 -36709.922 311.20651 311.20651 160967.52 160967.52 156.93065 156.93065 Loop time of 54.0608 on 1 procs for 1000 steps with 8000 atoms Performance: 1.598 ns/day, 15.017 hours/ns, 18.498 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.394 | 53.394 | 53.394 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055016 | 0.055016 | 0.055016 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.57341 | 0.57341 | 0.57341 | 0.0 | 1.06 Other | | 0.03859 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272776 ave 272776 max 272776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272776 Ave neighs/atom = 34.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448377615192, Press = -0.094515731690824 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -36388.15 -36388.15 -36709.922 -36709.922 311.20651 311.20651 160967.52 160967.52 156.93065 156.93065 91000 -36395.727 -36395.727 -36712.967 -36712.967 306.82351 306.82351 160989.62 160989.62 -57.531883 -57.531883 Loop time of 58.3193 on 1 procs for 1000 steps with 8000 atoms Performance: 1.481 ns/day, 16.200 hours/ns, 17.147 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.665 | 57.665 | 57.665 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47049 | 0.47049 | 0.47049 | 0.0 | 0.81 Other | | 0.07777 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272766 ave 272766 max 272766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272766 Ave neighs/atom = 34.0958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45028600432, Press = -0.10765743716255 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -36395.727 -36395.727 -36712.967 -36712.967 306.82351 306.82351 160989.62 160989.62 -57.531883 -57.531883 92000 -36387.87 -36387.87 -36711.548 -36711.548 313.05016 313.05016 161023.74 161023.74 -217.47785 -217.47785 Loop time of 57.2879 on 1 procs for 1000 steps with 8000 atoms Performance: 1.508 ns/day, 15.913 hours/ns, 17.456 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.634 | 56.634 | 56.634 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095621 | 0.095621 | 0.095621 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46104 | 0.46104 | 0.46104 | 0.0 | 0.80 Other | | 0.09752 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272700 ave 272700 max 272700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272700 Ave neighs/atom = 34.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439269435429, Press = -0.165387400012177 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -36387.87 -36387.87 -36711.548 -36711.548 313.05016 313.05016 161023.74 161023.74 -217.47785 -217.47785 93000 -36389.227 -36389.227 -36714.53 -36714.53 314.62039 314.62039 161015.77 161015.77 -186.94866 -186.94866 Loop time of 56.3127 on 1 procs for 1000 steps with 8000 atoms Performance: 1.534 ns/day, 15.642 hours/ns, 17.758 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.484 | 55.484 | 55.484 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58336 | 0.58336 | 0.58336 | 0.0 | 1.04 Other | | 0.118 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420383183399, Press = -0.237119439349834 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -36389.227 -36389.227 -36714.53 -36714.53 314.62039 314.62039 161015.77 161015.77 -186.94866 -186.94866 94000 -36391.698 -36391.698 -36717.844 -36717.844 315.43696 315.43696 160954.62 160954.62 205.90372 205.90372 Loop time of 61.308 on 1 procs for 1000 steps with 8000 atoms Performance: 1.409 ns/day, 17.030 hours/ns, 16.311 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.431 | 60.431 | 60.431 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.26 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.67352 | 0.67352 | 0.67352 | 0.0 | 1.10 Other | | 0.04604 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272680 ave 272680 max 272680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272680 Ave neighs/atom = 34.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40971214306, Press = -0.30792630331483 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -36391.698 -36391.698 -36717.844 -36717.844 315.43696 315.43696 160954.62 160954.62 205.90372 205.90372 95000 -36385.361 -36385.361 -36715.277 -36715.277 319.08256 319.08256 160879.43 160879.43 743.16225 743.16225 Loop time of 57.9582 on 1 procs for 1000 steps with 8000 atoms Performance: 1.491 ns/day, 16.100 hours/ns, 17.254 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.271 | 57.271 | 57.271 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098073 | 0.098073 | 0.098073 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55071 | 0.55071 | 0.55071 | 0.0 | 0.95 Other | | 0.03863 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272628 ave 272628 max 272628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272628 Ave neighs/atom = 34.0785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404639386974, Press = -0.190194231602039 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -36385.361 -36385.361 -36715.277 -36715.277 319.08256 319.08256 160879.43 160879.43 743.16225 743.16225 96000 -36389.188 -36389.188 -36711.137 -36711.137 311.3768 311.3768 160904.77 160904.77 568.08328 568.08328 Loop time of 58.7713 on 1 procs for 1000 steps with 8000 atoms Performance: 1.470 ns/day, 16.325 hours/ns, 17.015 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.015 | 58.015 | 58.015 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096163 | 0.096163 | 0.096163 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62192 | 0.62192 | 0.62192 | 0.0 | 1.06 Other | | 0.03792 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272724 ave 272724 max 272724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272724 Ave neighs/atom = 34.0905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409649986674, Press = 0.0438160706030833 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -36389.188 -36389.188 -36711.137 -36711.137 311.3768 311.3768 160904.77 160904.77 568.08328 568.08328 97000 -36392.967 -36392.967 -36715.585 -36715.585 312.02443 312.02443 161026.18 161026.18 -283.08919 -283.08919 Loop time of 54.1426 on 1 procs for 1000 steps with 8000 atoms Performance: 1.596 ns/day, 15.040 hours/ns, 18.470 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.548 | 53.548 | 53.548 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11661 | 0.11661 | 0.11661 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42043 | 0.42043 | 0.42043 | 0.0 | 0.78 Other | | 0.05784 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272760 ave 272760 max 272760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272760 Ave neighs/atom = 34.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418903332382, Press = 0.0466168385279892 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -36392.967 -36392.967 -36715.585 -36715.585 312.02443 312.02443 161026.18 161026.18 -283.08919 -283.08919 98000 -36387.528 -36387.528 -36711.178 -36711.178 313.02287 313.02287 161065.64 161065.64 -503.46259 -503.46259 Loop time of 57.2842 on 1 procs for 1000 steps with 8000 atoms Performance: 1.508 ns/day, 15.912 hours/ns, 17.457 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.507 | 56.507 | 56.507 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13733 | 0.13733 | 0.13733 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.60073 | 0.60073 | 0.60073 | 0.0 | 1.05 Other | | 0.03906 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272620 ave 272620 max 272620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272620 Ave neighs/atom = 34.0775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411166352513, Press = -0.148974727496767 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -36387.528 -36387.528 -36711.178 -36711.178 313.02287 313.02287 161065.64 161065.64 -503.46259 -503.46259 99000 -36390.673 -36390.673 -36713.253 -36713.253 311.98702 311.98702 161005.26 161005.26 -115.1873 -115.1873 Loop time of 57.1923 on 1 procs for 1000 steps with 8000 atoms Performance: 1.511 ns/day, 15.887 hours/ns, 17.485 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.512 | 56.512 | 56.512 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076644 | 0.076644 | 0.076644 | 0.0 | 0.13 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.52458 | 0.52458 | 0.52458 | 0.0 | 0.92 Other | | 0.07886 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272678 ave 272678 max 272678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272678 Ave neighs/atom = 34.0847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392019697121, Press = -0.202463441440109 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -36390.673 -36390.673 -36713.253 -36713.253 311.98702 311.98702 161005.26 161005.26 -115.1873 -115.1873 100000 -36385.542 -36385.542 -36714.677 -36714.677 318.32788 318.32788 160985.53 160985.53 48.410977 48.410977 Loop time of 58.1585 on 1 procs for 1000 steps with 8000 atoms Performance: 1.486 ns/day, 16.155 hours/ns, 17.194 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.447 | 57.447 | 57.447 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057493 | 0.057493 | 0.057493 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.56534 | 0.56534 | 0.56534 | 0.0 | 0.97 Other | | 0.08907 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272648 ave 272648 max 272648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272648 Ave neighs/atom = 34.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39186068847, Press = -0.200711886402594 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -36385.542 -36385.542 -36714.677 -36714.677 318.32788 318.32788 160985.53 160985.53 48.410977 48.410977 101000 -36391.69 -36391.69 -36714.523 -36714.523 312.23135 312.23135 160946.71 160946.71 256.26282 256.26282 Loop time of 58.8873 on 1 procs for 1000 steps with 8000 atoms Performance: 1.467 ns/day, 16.358 hours/ns, 16.982 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.198 | 58.198 | 58.198 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057707 | 0.057707 | 0.057707 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.55263 | 0.55263 | 0.55263 | 0.0 | 0.94 Other | | 0.07849 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272678 ave 272678 max 272678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272678 Ave neighs/atom = 34.0847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394098634038, Press = -0.155274170498754 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -36391.69 -36391.69 -36714.523 -36714.523 312.23135 312.23135 160946.71 160946.71 256.26282 256.26282 102000 -36383.712 -36383.712 -36708.991 -36708.991 314.59747 314.59747 160946.91 160946.91 342.76304 342.76304 Loop time of 57.8729 on 1 procs for 1000 steps with 8000 atoms Performance: 1.493 ns/day, 16.076 hours/ns, 17.279 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.193 | 57.193 | 57.193 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077381 | 0.077381 | 0.077381 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52395 | 0.52395 | 0.52395 | 0.0 | 0.91 Other | | 0.07867 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399164437624, Press = -0.0317966888588576 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -36383.712 -36383.712 -36708.991 -36708.991 314.59747 314.59747 160946.91 160946.91 342.76304 342.76304 103000 -36384.607 -36384.607 -36709.267 -36709.267 313.99914 313.99914 161047.27 161047.27 -355.60684 -355.60684 Loop time of 61.3184 on 1 procs for 1000 steps with 8000 atoms Performance: 1.409 ns/day, 17.033 hours/ns, 16.308 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.51 | 60.51 | 60.51 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1267 | 0.1267 | 0.1267 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64273 | 0.64273 | 0.64273 | 0.0 | 1.05 Other | | 0.0387 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272694 ave 272694 max 272694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272694 Ave neighs/atom = 34.0868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395607372982, Press = 0.0125489023784693 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -36384.607 -36384.607 -36709.267 -36709.267 313.99914 313.99914 161047.27 161047.27 -355.60684 -355.60684 104000 -36388.676 -36388.676 -36715.156 -36715.156 315.76019 315.76019 161128.38 161128.38 -935.98005 -935.98005 Loop time of 57.5682 on 1 procs for 1000 steps with 8000 atoms Performance: 1.501 ns/day, 15.991 hours/ns, 17.371 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.789 | 56.789 | 56.789 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.58397 | 0.58397 | 0.58397 | 0.0 | 1.01 Other | | 0.07832 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272656 ave 272656 max 272656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272656 Ave neighs/atom = 34.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384341962668, Press = -0.174735260624108 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -36388.676 -36388.676 -36715.156 -36715.156 315.76019 315.76019 161128.38 161128.38 -935.98005 -935.98005 105000 -36383.824 -36383.824 -36708.677 -36708.677 314.18588 314.18588 161069.51 161069.51 -496.08255 -496.08255 Loop time of 55.8213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.548 ns/day, 15.506 hours/ns, 17.914 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.062 | 55.062 | 55.062 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56328 | 0.56328 | 0.56328 | 0.0 | 1.01 Other | | 0.07892 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272606 ave 272606 max 272606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272606 Ave neighs/atom = 34.0757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374893172232, Press = -0.361900495907389 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -36383.824 -36383.824 -36708.677 -36708.677 314.18588 314.18588 161069.51 161069.51 -496.08255 -496.08255 106000 -36388.119 -36388.119 -36713.322 -36713.322 314.52484 314.52484 160948.4 160948.4 279.26845 279.26845 Loop time of 57.6976 on 1 procs for 1000 steps with 8000 atoms Performance: 1.497 ns/day, 16.027 hours/ns, 17.332 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.077 | 57.077 | 57.077 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097205 | 0.097205 | 0.097205 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42517 | 0.42517 | 0.42517 | 0.0 | 0.74 Other | | 0.09856 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272712 ave 272712 max 272712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272712 Ave neighs/atom = 34.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376694752953, Press = -0.277294882587214 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -36388.119 -36388.119 -36713.322 -36713.322 314.52484 314.52484 160948.4 160948.4 279.26845 279.26845 107000 -36390.402 -36390.402 -36713.24 -36713.24 312.23711 312.23711 160938.95 160938.95 320.22352 320.22352 Loop time of 56.3627 on 1 procs for 1000 steps with 8000 atoms Performance: 1.533 ns/day, 15.656 hours/ns, 17.742 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.676 | 55.676 | 55.676 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096212 | 0.096212 | 0.096212 | 0.0 | 0.17 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.55275 | 0.55275 | 0.55275 | 0.0 | 0.98 Other | | 0.03807 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272722 ave 272722 max 272722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272722 Ave neighs/atom = 34.0902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388565351751, Press = -0.142480264197416 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -36390.402 -36390.402 -36713.24 -36713.24 312.23711 312.23711 160938.95 160938.95 320.22352 320.22352 108000 -36385.271 -36385.271 -36711.569 -36711.569 315.58387 315.58387 160978 160978 105.14225 105.14225 Loop time of 54.8009 on 1 procs for 1000 steps with 8000 atoms Performance: 1.577 ns/day, 15.222 hours/ns, 18.248 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.161 | 54.161 | 54.161 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096759 | 0.096759 | 0.096759 | 0.0 | 0.18 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.4443 | 0.4443 | 0.4443 | 0.0 | 0.81 Other | | 0.09838 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272678 ave 272678 max 272678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272678 Ave neighs/atom = 34.0847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.390578199194, Press = -0.0954361965298858 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -36385.271 -36385.271 -36711.569 -36711.569 315.58387 315.58387 160978 160978 105.14225 105.14225 109000 -36394.451 -36394.451 -36714.802 -36714.802 309.83137 309.83137 161011.92 161011.92 -195.89707 -195.89707 Loop time of 55.2701 on 1 procs for 1000 steps with 8000 atoms Performance: 1.563 ns/day, 15.353 hours/ns, 18.093 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.589 | 54.589 | 54.589 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056256 | 0.056256 | 0.056256 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.58667 | 0.58667 | 0.58667 | 0.0 | 1.06 Other | | 0.03816 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272690 ave 272690 max 272690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272690 Ave neighs/atom = 34.0862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385877556034, Press = -0.0921897839872227 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -36394.451 -36394.451 -36714.802 -36714.802 309.83137 309.83137 161011.92 161011.92 -195.89707 -195.89707 110000 -36387.128 -36387.128 -36713.535 -36713.535 315.6894 315.6894 161123.23 161123.23 -885.24299 -885.24299 Loop time of 55.823 on 1 procs for 1000 steps with 8000 atoms Performance: 1.548 ns/day, 15.506 hours/ns, 17.914 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.023 | 55.023 | 55.023 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11807 | 0.11807 | 0.11807 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.644 | 0.644 | 0.644 | 0.0 | 1.15 Other | | 0.03812 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272610 ave 272610 max 272610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272610 Ave neighs/atom = 34.0763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377297607896, Press = -0.207880239637441 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -36387.128 -36387.128 -36713.535 -36713.535 315.6894 315.6894 161123.23 161123.23 -885.24299 -885.24299 111000 -36388.405 -36388.405 -36712.064 -36712.064 313.03111 313.03111 161059.16 161059.16 -463.50253 -463.50253 Loop time of 48.6905 on 1 procs for 1000 steps with 8000 atoms Performance: 1.774 ns/day, 13.525 hours/ns, 20.538 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.121 | 48.121 | 48.121 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13775 | 0.13775 | 0.13775 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39247 | 0.39247 | 0.39247 | 0.0 | 0.81 Other | | 0.03892 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272598 ave 272598 max 272598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272598 Ave neighs/atom = 34.0748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359962233275, Press = -0.408867251475052 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -36388.405 -36388.405 -36712.064 -36712.064 313.03111 313.03111 161059.16 161059.16 -463.50253 -463.50253 112000 -36393.864 -36393.864 -36711.865 -36711.865 307.55867 307.55867 160912.11 160912.11 494.30653 494.30653 Loop time of 48.4777 on 1 procs for 1000 steps with 8000 atoms Performance: 1.782 ns/day, 13.466 hours/ns, 20.628 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.872 | 47.872 | 47.872 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098281 | 0.098281 | 0.098281 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.44792 | 0.44792 | 0.44792 | 0.0 | 0.92 Other | | 0.05933 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272672 ave 272672 max 272672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272672 Ave neighs/atom = 34.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.354268793629, Press = -0.293564847420702 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -36393.864 -36393.864 -36711.865 -36711.865 307.55867 307.55867 160912.11 160912.11 494.30653 494.30653 113000 -36386.251 -36386.251 -36712.545 -36712.545 315.57927 315.57927 160925.98 160925.98 446.34632 446.34632 Loop time of 49.2364 on 1 procs for 1000 steps with 8000 atoms Performance: 1.755 ns/day, 13.677 hours/ns, 20.310 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.617 | 48.617 | 48.617 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058074 | 0.058074 | 0.058074 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.50138 | 0.50138 | 0.50138 | 0.0 | 1.02 Other | | 0.05947 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272754 ave 272754 max 272754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272754 Ave neighs/atom = 34.0943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360391303927, Press = -0.122498434635196 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -36386.251 -36386.251 -36712.545 -36712.545 315.57927 315.57927 160925.98 160925.98 446.34632 446.34632 114000 -36385.206 -36385.206 -36712.022 -36712.022 316.0846 316.0846 160975.22 160975.22 130.71891 130.71891 Loop time of 49.6405 on 1 procs for 1000 steps with 8000 atoms Performance: 1.741 ns/day, 13.789 hours/ns, 20.145 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.008 | 49.008 | 49.008 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.20 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.4904 | 0.4904 | 0.4904 | 0.0 | 0.99 Other | | 0.04093 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272656 ave 272656 max 272656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272656 Ave neighs/atom = 34.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.362816740663, Press = -0.071881959550338 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -36385.206 -36385.206 -36712.022 -36712.022 316.0846 316.0846 160975.22 160975.22 130.71891 130.71891 115000 -36392.678 -36392.678 -36715.722 -36715.722 312.43646 312.43646 160999.53 160999.53 -104.76933 -104.76933 Loop time of 52.7609 on 1 procs for 1000 steps with 8000 atoms Performance: 1.638 ns/day, 14.656 hours/ns, 18.953 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.197 | 52.197 | 52.197 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081312 | 0.081312 | 0.081312 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42239 | 0.42239 | 0.42239 | 0.0 | 0.80 Other | | 0.06028 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272662 ave 272662 max 272662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272662 Ave neighs/atom = 34.0827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373995634015, Press = -0.110245770378756 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -36392.678 -36392.678 -36715.722 -36715.722 312.43646 312.43646 160999.53 160999.53 -104.76933 -104.76933 116000 -36386.311 -36386.311 -36712.312 -36712.312 315.29571 315.29571 161007.69 161007.69 -100.99613 -100.99613 Loop time of 54.2893 on 1 procs for 1000 steps with 8000 atoms Performance: 1.591 ns/day, 15.080 hours/ns, 18.420 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.548 | 53.548 | 53.548 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56026 | 0.56026 | 0.56026 | 0.0 | 1.03 Other | | 0.04029 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272648 ave 272648 max 272648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272648 Ave neighs/atom = 34.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371887008704, Press = -0.155674544513888 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -36386.311 -36386.311 -36712.312 -36712.312 315.29571 315.29571 161007.69 161007.69 -100.99613 -100.99613 117000 -36386.057 -36386.057 -36709.984 -36709.984 313.28981 313.28981 160998.45 160998.45 -28.601135 -28.601135 Loop time of 54.7162 on 1 procs for 1000 steps with 8000 atoms Performance: 1.579 ns/day, 15.199 hours/ns, 18.276 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.962 | 53.962 | 53.962 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1607 | 0.1607 | 0.1607 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.53257 | 0.53257 | 0.53257 | 0.0 | 0.97 Other | | 0.06116 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272690 ave 272690 max 272690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272690 Ave neighs/atom = 34.0862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366845751609, Press = -0.164668980412096 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -36386.057 -36386.057 -36709.984 -36709.984 313.28981 313.28981 160998.45 160998.45 -28.601135 -28.601135 118000 -36390.106 -36390.106 -36713.353 -36713.353 312.63329 312.63329 160976.6 160976.6 76.556597 76.556597 Loop time of 49.7385 on 1 procs for 1000 steps with 8000 atoms Performance: 1.737 ns/day, 13.816 hours/ns, 20.105 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.045 | 49.045 | 49.045 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081897 | 0.081897 | 0.081897 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.53019 | 0.53019 | 0.53019 | 0.0 | 1.07 Other | | 0.0813 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272702 ave 272702 max 272702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272702 Ave neighs/atom = 34.0877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365841049715, Press = -0.160989509435302 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -36390.106 -36390.106 -36713.353 -36713.353 312.63329 312.63329 160976.6 160976.6 76.556597 76.556597 119000 -36393.919 -36393.919 -36716.688 -36716.688 312.17031 312.17031 160954.5 160954.5 186.73292 186.73292 Loop time of 48.1106 on 1 procs for 1000 steps with 8000 atoms Performance: 1.796 ns/day, 13.364 hours/ns, 20.785 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.5 | 47.5 | 47.5 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43776 | 0.43776 | 0.43776 | 0.0 | 0.91 Other | | 0.06164 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272728 ave 272728 max 272728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272728 Ave neighs/atom = 34.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360874835236, Press = -0.127258896427514 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -36393.919 -36393.919 -36716.688 -36716.688 312.17031 312.17031 160954.5 160954.5 186.73292 186.73292 120000 -36386.218 -36386.218 -36707.937 -36707.937 311.15461 311.15461 160986.49 160986.49 52.361603 52.361603 Loop time of 48.0398 on 1 procs for 1000 steps with 8000 atoms Performance: 1.799 ns/day, 13.344 hours/ns, 20.816 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.503 | 47.503 | 47.503 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060692 | 0.060692 | 0.060692 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.41522 | 0.41522 | 0.41522 | 0.0 | 0.86 Other | | 0.06084 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272596 ave 272596 max 272596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272596 Ave neighs/atom = 34.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359922534861, Press = -0.0876688457461502 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -36386.218 -36386.218 -36707.937 -36707.937 311.15461 311.15461 160986.49 160986.49 52.361603 52.361603 121000 -36388.041 -36388.041 -36714.613 -36714.613 315.84799 315.84799 161045.63 161045.63 -380.0349 -380.0349 Loop time of 46.2253 on 1 procs for 1000 steps with 8000 atoms Performance: 1.869 ns/day, 12.840 hours/ns, 21.633 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.586 | 45.586 | 45.586 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061858 | 0.061858 | 0.061858 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.53578 | 0.53578 | 0.53578 | 0.0 | 1.16 Other | | 0.04209 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272750 ave 272750 max 272750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272750 Ave neighs/atom = 34.0938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352038814071, Press = -0.0885951218356349 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -36388.041 -36388.041 -36714.613 -36714.613 315.84799 315.84799 161045.63 161045.63 -380.0349 -380.0349 122000 -36383.24 -36383.24 -36709.637 -36709.637 315.67909 315.67909 161108.67 161108.67 -741.13017 -741.13017 Loop time of 48.1079 on 1 procs for 1000 steps with 8000 atoms Performance: 1.796 ns/day, 13.363 hours/ns, 20.787 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.514 | 47.514 | 47.514 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.43213 | 0.43213 | 0.43213 | 0.0 | 0.90 Other | | 0.04043 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272702 ave 272702 max 272702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272702 Ave neighs/atom = 34.0877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352014441741, Press = -0.228392895144284 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -36383.24 -36383.24 -36709.637 -36709.637 315.67909 315.67909 161108.67 161108.67 -741.13017 -741.13017 123000 -36392.279 -36392.279 -36714.915 -36714.915 312.04213 312.04213 161007.78 161007.78 -150.71047 -150.71047 Loop time of 48.4386 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.455 hours/ns, 20.645 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.775 | 47.775 | 47.775 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097518 | 0.097518 | 0.097518 | 0.0 | 0.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.50464 | 0.50464 | 0.50464 | 0.0 | 1.04 Other | | 0.06192 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272682 ave 272682 max 272682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272682 Ave neighs/atom = 34.0853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358062191807, Press = -0.369865579500284 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -36392.279 -36392.279 -36714.915 -36714.915 312.04213 312.04213 161007.78 161007.78 -150.71047 -150.71047 124000 -36385.202 -36385.202 -36710.601 -36710.601 314.71376 314.71376 160892.47 160892.47 683.68942 683.68942 Loop time of 45.2925 on 1 procs for 1000 steps with 8000 atoms Performance: 1.908 ns/day, 12.581 hours/ns, 22.079 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.744 | 44.744 | 44.744 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063606 | 0.063606 | 0.063606 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.44264 | 0.44264 | 0.44264 | 0.0 | 0.98 Other | | 0.04242 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272628 ave 272628 max 272628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272628 Ave neighs/atom = 34.0785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.369061325958, Press = -0.249431580621394 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -36385.202 -36385.202 -36710.601 -36710.601 314.71376 314.71376 160892.47 160892.47 683.68942 683.68942 125000 -36388.066 -36388.066 -36717.753 -36717.753 318.86124 318.86124 160943.13 160943.13 309.37943 309.37943 Loop time of 47.7002 on 1 procs for 1000 steps with 8000 atoms Performance: 1.811 ns/day, 13.250 hours/ns, 20.964 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.116 | 47.116 | 47.116 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092721 | 0.092721 | 0.092721 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4289 | 0.4289 | 0.4289 | 0.0 | 0.90 Other | | 0.06269 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272730 ave 272730 max 272730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272730 Ave neighs/atom = 34.0913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368932578274, Press = -0.111603157458059 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -36388.066 -36388.066 -36717.753 -36717.753 318.86124 318.86124 160943.13 160943.13 309.37943 309.37943 126000 -36387.135 -36387.135 -36712.895 -36712.895 315.06317 315.06317 160990.38 160990.38 -4.3444458 -4.3444458 Loop time of 51.8753 on 1 procs for 1000 steps with 8000 atoms Performance: 1.666 ns/day, 14.410 hours/ns, 19.277 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.163 | 51.163 | 51.163 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50716 | 0.50716 | 0.50716 | 0.0 | 0.98 Other | | 0.0617 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272590 ave 272590 max 272590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272590 Ave neighs/atom = 34.0737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378900192542, Press = -0.104668200327953 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -36387.135 -36387.135 -36712.895 -36712.895 315.06317 315.06317 160990.38 160990.38 -4.3444458 -4.3444458 127000 -36393.703 -36393.703 -36715.255 -36715.255 310.99323 310.99323 161016.58 161016.58 -220.42272 -220.42272 Loop time of 47.5431 on 1 procs for 1000 steps with 8000 atoms Performance: 1.817 ns/day, 13.206 hours/ns, 21.034 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.93 | 46.93 | 46.93 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.26 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.44761 | 0.44761 | 0.44761 | 0.0 | 0.94 Other | | 0.04241 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272730 ave 272730 max 272730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272730 Ave neighs/atom = 34.0913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374497077396, Press = -0.127787137332815 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -36393.703 -36393.703 -36715.255 -36715.255 310.99323 310.99323 161016.58 161016.58 -220.42272 -220.42272 128000 -36388.821 -36388.821 -36715.497 -36715.497 315.9488 315.9488 161042.99 161042.99 -371.47166 -371.47166 Loop time of 48.4411 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.456 hours/ns, 20.644 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.937 | 47.937 | 47.937 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08291 | 0.08291 | 0.08291 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.37833 | 0.37833 | 0.37833 | 0.0 | 0.78 Other | | 0.04287 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272624 ave 272624 max 272624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272624 Ave neighs/atom = 34.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37147102118, Press = -0.213031559482194 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -36388.821 -36388.821 -36715.497 -36715.497 315.9488 315.9488 161042.99 161042.99 -371.47166 -371.47166 129000 -36394.174 -36394.174 -36714.548 -36714.548 309.85386 309.85386 160975.17 160975.17 55.976726 55.976726 Loop time of 48.2784 on 1 procs for 1000 steps with 8000 atoms Performance: 1.790 ns/day, 13.411 hours/ns, 20.713 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.614 | 47.614 | 47.614 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082732 | 0.082732 | 0.082732 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.4997 | 0.4997 | 0.4997 | 0.0 | 1.04 Other | | 0.08219 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272660 ave 272660 max 272660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272660 Ave neighs/atom = 34.0825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.356871195593, Press = -0.305729498346888 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -36394.174 -36394.174 -36714.548 -36714.548 309.85386 309.85386 160975.17 160975.17 55.976726 55.976726 130000 -36387.912 -36387.912 -36711.497 -36711.497 312.95942 312.95942 160874.1 160874.1 773.32724 773.32724 Loop time of 46.784 on 1 procs for 1000 steps with 8000 atoms Performance: 1.847 ns/day, 12.996 hours/ns, 21.375 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.217 | 46.217 | 46.217 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083014 | 0.083014 | 0.083014 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44129 | 0.44129 | 0.44129 | 0.0 | 0.94 Other | | 0.04231 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272692 ave 272692 max 272692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272692 Ave neighs/atom = 34.0865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.351415875976, Press = -0.209431411323375 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -36387.912 -36387.912 -36711.497 -36711.497 312.95942 312.95942 160874.1 160874.1 773.32724 773.32724 131000 -36383 -36383 -36713.491 -36713.491 319.6386 319.6386 160899.34 160899.34 640.9014 640.9014 Loop time of 50.2656 on 1 procs for 1000 steps with 8000 atoms Performance: 1.719 ns/day, 13.963 hours/ns, 19.894 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.649 | 49.649 | 49.649 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081147 | 0.081147 | 0.081147 | 0.0 | 0.16 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49418 | 0.49418 | 0.49418 | 0.0 | 0.98 Other | | 0.04107 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272690 ave 272690 max 272690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272690 Ave neighs/atom = 34.0862 Neighbor list builds = 0 Dangerous builds = 0 160989.870843039 LAMMPS calculation completed