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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000329971 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 23553.5178000982 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8545.9171 -8545.9171 -8632.0001 -8632.0001 333.15 333.15 23553.518 23553.518 3903.7193 3903.7193 1000 -8449.0324 -8449.0324 -8536.4326 -8536.4326 338.24791 338.24791 23420.533 23420.533 1385.7558 1385.7558 Loop time of 7.46437 on 1 procs for 1000 steps with 2000 atoms Performance: 11.575 ns/day, 2.073 hours/ns, 133.970 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3023 | 7.3023 | 7.3023 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 0.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12297 | 0.12297 | 0.12297 | 0.0 | 1.65 Other | | 0.0121 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8449.0324 -8449.0324 -8536.4326 -8536.4326 338.24791 338.24791 23420.533 23420.533 1385.7558 1385.7558 2000 -8454.4063 -8454.4063 -8540.8625 -8540.8625 334.59429 334.59429 23456.269 23456.269 397.35194 397.35194 Loop time of 7.86349 on 1 procs for 1000 steps with 2000 atoms Performance: 10.987 ns/day, 2.184 hours/ns, 127.170 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 | 7.5358 | 7.5358 | 7.5358 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027885 | 0.027885 | 0.027885 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26773 | 0.26773 | 0.26773 | 0.0 | 3.40 Other | | 0.032 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131546 ave 131546 max 131546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131546 Ave neighs/atom = 65.773 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_eotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8498.3959 -8498.3959 -8563.1717 -8563.1717 250.68934 250.68934 23507.342 23507.342 -1932.184 -1932.184 3000 -8497.7557 -8497.7557 -8562.396 -8562.396 250.16458 250.16458 23502.568 23502.568 -1518.6068 -1518.6068 Loop time of 7.48483 on 1 procs for 1000 steps with 2000 atoms Performance: 11.543 ns/day, 2.079 hours/ns, 133.603 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2829 | 7.2829 | 7.2829 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047381 | 0.047381 | 0.047381 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14263 | 0.14263 | 0.14263 | 0.0 | 1.91 Other | | 0.01185 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129498 ave 129498 max 129498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129498 Ave neighs/atom = 64.749 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8497.7557 -8497.7557 -8562.396 -8562.396 250.16458 250.16458 23502.568 23502.568 -1518.6068 -1518.6068 4000 -8497.5865 -8497.5865 -8562.9637 -8562.9637 253.01683 253.01683 23494.224 23494.224 7.5419793 7.5419793 Loop time of 7.80516 on 1 procs for 1000 steps with 2000 atoms Performance: 11.070 ns/day, 2.168 hours/ns, 128.120 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 | 7.5642 | 7.5642 | 7.5642 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066666 | 0.066666 | 0.066666 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16261 | 0.16261 | 0.16261 | 0.0 | 2.08 Other | | 0.01166 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129686 ave 129686 max 129686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129686 Ave neighs/atom = 64.843 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) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8497.5865 -8497.5865 -8562.9637 -8562.9637 253.01683 253.01683 23494.224 23494.224 7.5419793 7.5419793 5000 -8497.967 -8497.967 -8561.7521 -8561.7521 246.8549 246.8549 23494.392 23494.392 -813.1499 -813.1499 Loop time of 7.95999 on 1 procs for 1000 steps with 2000 atoms Performance: 10.854 ns/day, 2.211 hours/ns, 125.628 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 | 7.6643 | 7.6643 | 7.6643 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047926 | 0.047926 | 0.047926 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1842 | 0.1842 | 0.1842 | 0.0 | 2.54 Other | | 0.01264 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129944 ave 129944 max 129944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129944 Ave neighs/atom = 64.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.304986513694, Press = 1107.18877725811 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8486.1251 -8486.1251 -8555.2181 -8555.2181 267.39672 267.39672 23465.436 23465.436 556.34524 556.34524 6000 -8485.6045 -8485.6045 -8556.5223 -8556.5223 274.45897 274.45897 23485.031 23485.031 -135.19587 -135.19587 Loop time of 7.38957 on 1 procs for 1000 steps with 2000 atoms Performance: 11.692 ns/day, 2.053 hours/ns, 135.326 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1825 | 7.1825 | 7.1825 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02713 | 0.02713 | 0.02713 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 2.00 Other | | 0.03213 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130124 ave 130124 max 130124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130124 Ave neighs/atom = 65.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.164030327602, Press = 70.9492149366399 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8485.6045 -8485.6045 -8556.5223 -8556.5223 274.45897 274.45897 23485.031 23485.031 -135.19587 -135.19587 7000 -8489.7802 -8489.7802 -8558.7459 -8558.7459 266.90446 266.90446 23504.949 23504.949 -1427.4026 -1427.4026 Loop time of 7.09446 on 1 procs for 1000 steps with 2000 atoms Performance: 12.179 ns/day, 1.971 hours/ns, 140.955 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8169 | 6.8169 | 6.8169 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047078 | 0.047078 | 0.047078 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19818 | 0.19818 | 0.19818 | 0.0 | 2.79 Other | | 0.03223 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129926 ave 129926 max 129926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129926 Ave neighs/atom = 64.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.325478521723, Press = 3.9956637451021 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8499.524 -8499.524 -8563.7772 -8563.7772 248.66676 248.66676 23542.44 23542.44 -3814.6356 -3814.6356 8000 -8496.1765 -8496.1765 -8559.6037 -8559.6037 245.46957 245.46957 23470.03 23470.03 918.33964 918.33964 Loop time of 7.75909 on 1 procs for 1000 steps with 2000 atoms Performance: 11.135 ns/day, 2.155 hours/ns, 128.881 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 | 7.5633 | 7.5633 | 7.5633 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057201 | 0.057201 | 0.057201 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12647 | 0.12647 | 0.12647 | 0.0 | 1.63 Other | | 0.01206 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129380 ave 129380 max 129380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129380 Ave neighs/atom = 64.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.213437375756, Press = 2.16950636307118 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8496.1765 -8496.1765 -8559.6037 -8559.6037 245.46957 245.46957 23470.03 23470.03 918.33964 918.33964 9000 -8494.4571 -8494.4571 -8561.8979 -8561.8979 261.00311 261.00311 23507.234 23507.234 -1281.0494 -1281.0494 Loop time of 7.44356 on 1 procs for 1000 steps with 2000 atoms Performance: 11.607 ns/day, 2.068 hours/ns, 134.344 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2361 | 7.2361 | 7.2361 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047387 | 0.047387 | 0.047387 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12796 | 0.12796 | 0.12796 | 0.0 | 1.72 Other | | 0.03206 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129950 ave 129950 max 129950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129950 Ave neighs/atom = 64.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.445913000504, Press = 1.2327021478888 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8494.4571 -8494.4571 -8561.8979 -8561.8979 261.00311 261.00311 23507.234 23507.234 -1281.0494 -1281.0494 10000 -8497.3058 -8497.3058 -8562.9325 -8562.9325 253.98244 253.98244 23449.745 23449.745 2868.8245 2868.8245 Loop time of 7.27638 on 1 procs for 1000 steps with 2000 atoms Performance: 11.874 ns/day, 2.021 hours/ns, 137.431 timesteps/s 53.9% CPU use with 1 MPI taasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0218 | 7.0218 | 7.0218 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02695 | 0.02695 | 0.02695 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 2.04 Other | | 0.0124 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129916 ave 129916 max 129916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129916 Ave neighs/atom = 64.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.461999429285, Press = 9.28474668379907 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8486.576 -8486.576 -8557.1782 -8557.1782 273.23787 273.23787 23516.386 23516.386 -2730.5504 -2730.5504 11000 -8488.2208 -8488.2208 -8557.5719 -8557.5719 268.39622 268.39622 23501.259 23501.259 -1530.4384 -1530.4384 Loop time of 7.89107 on 1 procs for 1000 steps with 2000 atoms Performance: 10.949 ns/day, 2.192 hours/ns, 126.726 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 | 7.6457 | 7.6457 | 7.6457 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047125 | 0.047125 | 0.047125 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16592 | 0.16592 | 0.16592 | 0.0 | 2.10 Other | | 0.03228 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129872 ave 129872 max 129872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129872 Ave neighs/atom = 64.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.684425812217, Press = 4.71592498415029 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8488.2208 -8488.2208 -8557.5719 -8557.5719 268.39622 268.39622 23501.259 23501.259 -1530.4384 -1530.4384 12000 -8484.1006 -8484.1006 -8554.5721 -8554.5721 272.73201 272.73201 23470.001 23470.001 -9.9430591 -9.9430591 Loop time of 7.85373 on 1 procs for 1000 steps with 2000 atoms Performance: 11.001 ns/day, 2.182 hours/ns, 127.328 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 | 7.5874 | 7.5874 | 7.5874 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 1.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14704 | 0.14704 | 0.14704 | 0.0 | 1.87 Other | | 0.01229 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129782 ave 129782 max 129782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129782 Ave neighs/atom = 64.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.595075807431, Press = 8.83765649770519 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8484.1006 -8484.1006 -8554.5721 -8554.5721 272.73201 272.73201 23470.001 23470.001 -9.9430591 -9.9430591 13000 -8487.7145 -8487.7145 -8559.6514 -8559.6514 278.40292 278.40292 23472.549 23472.549 1088.6527 1088.6527 Loop time of 7.86753 on 1 procs for 1000 steps with 2000 atoms Performance: 10.982 ns/day, 2.185 hours/ns, 127.105 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6193 | 7.6193 | 7.6193 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18836 | 0.18836 | 0.18836 | 0.0 | 2.39 Other | | 0.03241 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130128 ave 130128 max 130128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130128 Ave neighs/atom = 65.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.648211920001, Press = 0.204630205420842 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8487.7145 -8487.7145 -8559.6514 -8559.6514 278.40292 278.40292 23472.549 23472.549 1088.6527 1088.6527 14000 -8486.3394 -8486.3394 -8556.2526 -8556.2526 270.57108 270.57108 23485.696 23485.696 -179.50577 -179.50577 Loop time of 6.86235 on 1 procs for 1000 steps with 2000 atoms Performance: 12.590 ns/day, 1.906 hours/ns, 145.723 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 | 6.6741 | 6.6741 | 6.6741 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06721 | 0.06721 | 0.06721 | 0.0 | 0.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10863 | 0.10863 | 0.10863 | 0.0 | 1.58 Other | | 0.0124 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129916 ave 129916 max 129916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129916 Ave neighs/atom = 64.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.595090087993, Press = -2.10727254021481 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8486.3394 -8486.3394 -8556.2526 -8556.2526 270.57108 270.57108 23485.696 23485.696 -179.50577 -179.50577 15000 -8483.5824 -8483.5824 -8555.5955 -8555.5955 278.69844 278.69844 23466.332 23466.332 1134.2039 1134.2039 Loop time of 6.67269 on 1 procs for 1000 steps with 2000 atoms Performance: 12.948 ns/day, 1.854 hours/ns, 149.865 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4512 | 6.4512 | 6.4512 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0472 | 0.0472 | 0.0472 | 0.0 | 0.71 Output | 0.014449 | 0.014449 | 0.014449 | 0.0 | 0.22 Modify | 0.14746 | 0.14746 | 0.14746 | 0.0 | 2.21 Other | | 0.01239 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129992 ave 129992 max 129992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129992 Ave neighs/atom = 64.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.531243759398, Press = 4.19385846672338 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8483.5824 -8483.5824 -8555.5955 -8555.5955 278.69844 278.69844 23466.332 23466.332 1134.2039 1134.2039 16000 -8488.9995 -8488.9995 -8559.5299 -8559.5299 272.96009 272.96009 23465.011 23465.011 1471.6728 1471.6728 Loop time of 7.34953 on 1 procs for 1000 steps with 2000 atoms Performance: 11.756 ns/day, 2.042 hours/ns, 136.063 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 | 7.1244 | 7.1244 | 7.1244 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026869 | 0.026869 | 0.026869 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 2.25 Other | | 0.03255 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130146 ave 130146 max 130146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130146 Ave neighs/atom = 65.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.527307682009, Press = 8.11878825759654 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8488.9995 -8488.9995 -8559.5299 -8559.5299 272.96009 272.96009 23465.011 23465.011 1471.6728 1471.6728 17000 -8485.0145 -8485.0145 -8556.2382 -8556.2382 275.64308 275.64308 23485.307 23485.307 -134.40294 -134.40294 Loop time of 6.57595 on 1 procs for 1000 steps with 2000 atoms Performance: 13.139 ns/day, 1.827 hours/ns, 152.069 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3914 | 6.3914 | 6.3914 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026411 | 0.026411 | 0.026411 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 2.22 Other | | 0.01218 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129838 ave 129838 max 129838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129838 Ave neighs/atom = 64.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.466199169484, Press = 6.43725546737331 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8485.0145 -8485.0145 -8556.2382 -8556.2382 275.64308 275.64308 23485.307 23485.307 -134.40294 -134.40294 18000 -8488.2991 -8488.2991 -8557.8633 -8557.8633 269.22052 269.22052 23522.038 23522.038 -2441.1922 -2441.1922 Loop time of 6.681 on 1 procs for 1000 steps with 2000 atoms Performance: 12.932 ns/day, 1.856 hours/ns, 149.678 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.495 | 6.495 | 6.495 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027064 | 0.027064 | 0.027064 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12673 | 0.12673 | 0.12673 | 0.0 | 1.90 Other | | 0.03218 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129846 ave 129846 max 129846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129846 Ave neighs/atom = 64.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.51932830482, Press = 1.9258436786236 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8488.2991 -8488.2991 -8557.8633 -8557.8633 269.22052 269.22052 23522.038 23522.038 -2441.1922 -2441.1922 19000 -8485.117 -8485.117 -8556.3015 -8556.3015 275.49161 275.49161 23478.879 23478.879 373.37799 373.37799 Loop time of 7.87252 on 1 procs for 1000 steps with 2000 atoms Performance: 10.975 ns/day, 2.187 hours/ns, 127.024 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 | 7.5769 | 7.5769 | 7.5769 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02681 | 0.02681 | 0.02681 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25664 | 0.25664 | 0.25664 | 0.0 | 3.26 Other | | 0.01214 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129498 ave 129498 max 129498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129498 Ave neighs/atom = 64.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.370351366399, Press = -1.23034998613098 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8485.117 -8485.117 -8556.3015 -8556.3015 275.49161 275.49161 23478.879 23478.879 373.37799 373.37799 20000 -8488.1489 -8488.1489 -8560.7457 -8560.7457 280.95727 280.95727 23454.804 23454.804 2038.2893 2038.2893 Loop time of 5.99798 on 1 procs for 1000 steps with 2000 atoms Performance: 14.405 ns/day, 1.666 hours/ns, 166.723 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7717 | 5.7717 | 5.7717 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027282 | 0.027282 | 0.027282 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18699 | 0.18699 | 0.18699 | 0.0 | 3.12 Other | | 0.012 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129944 ave 129944 max 129944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129944 Ave neighs/atom = 64.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.347977270778, Press = 4.2861435670665 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8488.1489 -8488.1489 -8560.7457 -8560.7457 280.95727 280.95727 23454.804 23454.804 2038.2893 2038.2893 21000 -8484.6204 -8484.6204 -8557.1563 -8557.1563 280.72138 280.72138 23467.557 23467.557 1110.5788 1110.5788 Loop time of 6.98776 on 1 procs for 1000 steps with 2000 atoms Performance: 12.364 ns/day, 1.941 hours/ns, 143.107 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 | 6.7515 | 6.7515 | 6.7515 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067305 | 0.067305 | 0.067305 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.096533 | 0.096533 | 0.096533 | 0.0 | 1.38 Other | | 0.07243 | | | 1.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129948 ave 129948 max 129948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129948 Ave neighs/atom = 64.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.386381670939, Press = 3.44676634406812 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8484.6204 -8484.6204 -8557.1563 -8557.1563 280.72138 280.72138 23467.557 23467.557 1110.5788 1110.5788 22000 -8487.9677 -8487.9677 -8556.7625 -8556.7625 266.24327 266.24327 23495.104 23495.104 -1181.9358 -1181.9358 Loop time of 6.40949 on 1 procs for 1000 steps with 2000 atoms Performance: 13.480 ns/day, 1.780 hours/ns, 156.019 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2027 | 6.2027 | 6.2027 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0472 | 0.0472 | 0.0472 | 0.0 | 0.74 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14729 | 0.14729 | 0.14729 | 0.0 | 2.30 Other | | 0.01229 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129898 ave 129898 max 129898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129898 Ave neighs/atom = 64.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.495780526282, Press = 5.01710518895957 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8487.9677 -8487.9677 -8556.7625 -8556.7625 266.24327 266.24327 23495.104 23495.104 -1181.9358 -1181.9358 23000 -8482.9748 -8482.9748 -8554.863 -8554.863 278.21474 278.21474 23469.111 23469.111 410.54449 410.54449 Loop time of 5.9595 on 1 procs for 1000 steps with 2000 atoms Performance: 14.498 ns/day, 1.655 hours/ns, 167.799 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8003 | 5.8003 | 5.8003 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04847 | 0.04847 | 0.04847 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.098569 | 0.098569 | 0.098569 | 0.0 | 1.65 Other | | 0.01217 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129916 ave 129916 max 129916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129916 Ave neighs/atom = 64.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.635917442458, Press = -0.487462839340954 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8482.9748 -8482.9748 -8554.863 -8554.863 278.21474 278.21474 23469.111 23469.111 410.54449 410.54449 24000 -8487.5091 -8487.5091 -8555.8196 -8555.8196 264.36873 264.36873 23480.932 23480.932 -501.12531 -501.12531 Loop time of 6.76532 on 1 procs for 1000 steps with 2000 atoms Performance: 12.771 ns/day, 1.879 hours/ns, 147.813 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5503 | 6.5503 | 6.5503 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026935 | 0.026935 | 0.026935 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.146 | 0.146 | 0.146 | 0.0 | 2.16 Other | | 0.0421 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130120 ave 130120 max 130120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130120 Ave neighs/atom = 65.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72646414669, Press = 0.906624047786277 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8487.5091 -8487.5091 -8555.8196 -8555.8196 264.36873 264.36873 23480.932 23480.932 -501.12531 -501.12531 25000 -8486.85 -8486.85 -8557.4343 -8557.4343 273.16855 273.16855 23477.084 23477.084 596.44616 596.44616 Loop time of 5.53917 on 1 procs for 1000 steps with 2000 atoms Performance: 15.598 ns/day, 1.539 hours/ns, 180.533 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2815 | 5.2815 | 5.2815 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09754 | 0.09754 | 0.09754 | 0.0 | 1.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14784 | 0.14784 | 0.14784 | 0.0 | 2.67 Other | | 0.01225 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129990 ave 129990 max 129990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129990 Ave neighs/atom = 64.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.614829499476, Press = 4.62097988329227 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8486.85 -8486.85 -8557.4343 -8557.4343 273.16855 273.16855 23477.084 23477.084 596.44616 596.44616 26000 -8484.9131 -8484.9131 -8556.439 -8556.439 276.81296 276.81296 23486.526 23486.526 -521.25144 -521.25144 Loop time of 7.03201 on 1 procs for 1000 steps with 2000 atoms Performance: 12.287 ns/day, 1.953 hours/ns, 142.207 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.843 | 6.843 | 6.843 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027996 | 0.027996 | 0.027996 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 2.11 Other | | 0.01264 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130010 ave 130010 max 130010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130010 Ave neighs/atom = 65.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.645218516881, Press = 2.70070508208047 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8484.9131 -8484.9131 -8556.439 -8556.439 276.81296 276.81296 23486.526 23486.526 -521.25144 -521.25144 27000 -8486.3581 -8486.3581 -8557.2796 -8557.2796 274.47344 274.47344 23481.362 23481.362 44.335769 44.335769 Loop time of 4.79209 on 1 procs for 1000 steps with 2000 atoms Performance: 18.030 ns/day, 1.331 hours/ns, 208.677 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6453 | 4.6453 | 4.6453 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 0.57 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.10731 | 0.10731 | 0.10731 | 0.0 | 2.24 Other | | 0.01216 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129896 ave 129896 max 129896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129896 Ave neighs/atom = 64.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.634130728702, Press = -1.68409046941192 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8486.3581 -8486.3581 -8557.2796 -8557.2796 274.47344 274.47344 23481.362 23481.362 44.335769 44.335769 28000 -8484.9395 -8484.9395 -8556.5666 -8556.5666 277.20441 277.20441 23455.476 23455.476 1973.7437 1973.7437 Loop time of 5.22921 on 1 procs for 1000 steps with 2000 atoms Performance: 16.523 ns/day, 1.453 hours/ns, 191.234 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0834 | 5.0834 | 5.0834 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026876 | 0.026876 | 0.026876 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10684 | 0.10684 | 0.10684 | 0.0 | 2.04 Other | | 0.01205 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129962 ave 129962 max 129962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129962 Ave neighs/atom = 64.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.622060288144, Press = -0.500915117619384 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8484.9395 -8484.9395 -8556.5666 -8556.5666 277.20441 277.20441 23455.476 23455.476 1973.7437 1973.7437 29000 -8488.547 -8488.547 -8558.3179 -8558.3179 270.02055 270.02055 23451.834 23451.834 2526.8288 2526.8288 Loop time of 7.54678 on 1 procs for 1000 steps with 2000 atoms Performance: 11.449 ns/day, 2.096 hours/ns, 132.507 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2489 | 7.2489 | 7.2489 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046882 | 0.046882 | 0.046882 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23833 | 0.23833 | 0.23833 | 0.0 | 3.16 Other | | 0.01268 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130076 ave 130076 max 130076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130076 Ave neighs/atom = 65.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.60582903795, Press = 2.31792122423203 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8488.547 -8488.547 -8558.3179 -8558.3179 270.02055 270.02055 23451.834 23451.834 2526.8288 2526.8288 30000 -8483.5692 -8483.5692 -8556.181 -8556.181 281.01521 281.01521 23483.893 23483.893 -61.186749 -61.186749 Loop time of 6.35781 on 1 procs for 1000 steps with 2000 atoms Performance: 13.590 ns/day, 1.766 hours/ns, 157.287 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1877 | 6.1877 | 6.1877 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1114 | 0.1114 | 0.1114 | 0.0 | 1.75 Other | | 0.03221 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129984 ave 129984 max 129984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129984 Ave neighs/atom = 64.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.68788550611, Press = 3.10846952395441 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8483.5692 -8483.5692 -8556.181 -8556.181 281.01521 281.01521 23483.893 23483.893 -61.186749 -61.186749 31000 -8486.6496 -8486.6496 -8555.7132 -8555.7132 267.28339 267.28339 23503.224 23503.224 -1846.0096 -1846.0096 Loop time of 7.82541 on 1 procs for 1000 steps with 2000 atoms Performance: 11.041 ns/day, 2.174 hours/ns, 127.789 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 | 7.3748 | 7.3748 | 7.3748 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12717 | 0.12717 | 0.12717 | 0.0 | 1.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29102 | 0.29102 | 0.29102 | 0.0 | 3.72 Other | | 0.0324 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129940 ave 129940 max 129940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129940 Ave neighs/atom = 64.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.746378275675, Press = 0.243325416308053 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8486.6496 -8486.6496 -8555.7132 -8555.7132 267.28339 267.28339 23503.224 23503.224 -1846.0096 -1846.0096 32000 -8485.3205 -8485.3205 -8555.8527 -8555.8527 272.96696 272.96696 23458.741 23458.741 1510.1425 1510.1425 Loop time of 7.86224 on 1 procs for 1000 steps with 2000 atoms Performance: 10.989 ns/day, 2.184 hours/ns, 127.190 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 | 7.495 | 7.495 | 7.495 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086947 | 0.086947 | 0.086947 | 0.0 | 1.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26803 | 0.26803 | 0.26803 | 0.0 | 3.41 Other | | 0.01223 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129860 ave 129860 max 129860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129860 Ave neighs/atom = 64.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831577220895, Press = -0.343602389758676 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8485.3205 -8485.3205 -8555.8527 -8555.8527 272.96696 272.96696 23458.741 23458.741 1510.1425 1510.1425 33000 -8482.9321 -8482.9321 -8554.4376 -8554.4376 276.73348 276.73348 23440.98 23440.98 2245.5382 2245.5382 Loop time of 7.71098 on 1 procs for 1000 steps with 2000 atoms Performance: 11.205 ns/day, 2.142 hours/ns, 129.685 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4453 | 7.4453 | 7.4453 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047025 | 0.047025 | 0.047025 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18662 | 0.18662 | 0.18662 | 0.0 | 2.42 Other | | 0.03203 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130176 ave 130176 max 130176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130176 Ave neighs/atom = 65.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819549315059, Press = 1.75434129220231 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8482.9321 -8482.9321 -8554.4376 -8554.4376 276.73348 276.73348 23440.98 23440.98 2245.5382 2245.5382 34000 -8486.8944 -8486.8944 -8556.6656 -8556.6656 270.02172 270.02172 23479.954 23479.954 -50.50697 -50.50697 Loop time of 7.878 on 1 procs for 1000 steps with 2000 atoms Performance: 10.967 ns/day, 2.188 hours/ns, 126.936 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 | 7.6948 | 7.6948 | 7.6948 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026287 | 0.026287 | 0.026287 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1448 | 0.1448 | 0.1448 | 0.0 | 1.84 Other | | 0.0121 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130426 ave 130426 max 130426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130426 Ave neighs/atom = 65.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900343343418, Press = 1.38929144280978 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8486.8944 -8486.8944 -8556.6656 -8556.6656 270.02172 270.02172 23479.954 23479.954 -50.50697 -50.50697 35000 -8482.9996 -8482.9996 -8556.4817 -8556.4817 284.3836 284.3836 23479.333 23479.333 218.88978 218.88978 Loop time of 7.85807 on 1 procs for 1000 steps with 2000 atoms Performance: 10.995 ns/day, 2.183 hours/ns, 127.258 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 | 7.5691 | 7.5691 | 7.5691 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026967 | 0.026967 | 0.026967 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22967 | 0.22967 | 0.22967 | 0.0 | 2.92 Other | | 0.03232 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130016 ave 130016 max 130016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130016 Ave neighs/atom = 65.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.982134694431, Press = 2.52714784445561 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8482.9996 -8482.9996 -8556.4817 -8556.4817 284.3836 284.3836 23479.333 23479.333 218.88978 218.88978 36000 -8487.816 -8487.816 -8558.3913 -8558.3913 273.13401 273.13401 23532.317 23532.317 -3317.9108 -3317.9108 Loop time of 6.57298 on 1 procs for 1000 steps with 2000 atoms Performance: 13.145 ns/day, 1.826 hours/ns, 152.138 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3697 | 6.3697 | 6.3697 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066357 | 0.066357 | 0.066357 | 0.0 | 1.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 1.90 Other | | 0.01206 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130004 ave 130004 max 130004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130004 Ave neighs/atom = 65.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.01202043076, Press = 2.22187109532258 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8487.816 -8487.816 -8558.3913 -8558.3913 273.13401 273.13401 23532.317 23532.317 -3317.9108 -3317.9108 37000 -8485.8403 -8485.8403 -8558.4087 -8558.4087 280.84725 280.84725 23513.5 23513.5 -1787.022 -1787.022 Loop time of 5.73646 on 1 procs for 1000 steps with 2000 atoms Performance: 15.062 ns/day, 1.593 hours/ns, 174.323 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.581 | 5.581 | 5.581 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056959 | 0.056959 | 0.056959 | 0.0 | 0.99 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.086278 | 0.086278 | 0.086278 | 0.0 | 1.50 Other | | 0.0122 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129624 ave 129624 max 129624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129624 Ave neighs/atom = 64.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.962141099146, Press = 0.750359656332454 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8485.8403 -8485.8403 -8558.4087 -8558.4087 280.84725 280.84725 23513.5 23513.5 -1787.022 -1787.022 38000 -8486.8047 -8486.8047 -8558.0579 -8558.0579 275.75722 275.75722 23496.428 23496.428 -531.379 -531.379 Loop time of 8.46448 on 1 procs for 1000 steps with 2000 atoms Performance: 10.207 ns/day, 2.351 hours/ns, 118.141 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 | 8.2484 | 8.2484 | 8.2484 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026172 | 0.026172 | 0.026172 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1779 | 0.1779 | 0.1779 | 0.0 | 2.10 Other | | 0.01195 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129692 ave 129692 max 129692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129692 Ave neighs/atom = 64.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.983237150274, Press = 0.866555948590991 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8486.8047 -8486.8047 -8558.0579 -8558.0579 275.75722 275.75722 23496.428 23496.428 -531.379 -531.379 39000 -8489.0081 -8489.0081 -8556.8854 -8556.8854 262.69207 262.69207 23460.638 23460.638 1410.71 1410.71 Loop time of 9.25183 on 1 procs for 1000 steps with 2000 atoms Performance: 9.339 ns/day, 2.570 hours/ns, 108.087 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9271 | 8.9271 | 8.9271 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26561 | 0.26561 | 0.26561 | 0.0 | 2.87 Other | | 0.03342 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129670 ave 129670 max 129670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129670 Ave neighs/atom = 64.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918892324707, Press = 1.71724278715752 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8489.0081 -8489.0081 -8556.8854 -8556.8854 262.69207 262.69207 23460.638 23460.638 1410.71 1410.71 40000 -8484.7796 -8484.7796 -8554.682 -8554.682 270.5296 270.5296 23495.453 23495.453 -1520.4651 -1520.4651 Loop time of 9.65034 on 1 procs for 1000 steps with 2000 atoms Performance: 8.953 ns/day, 2.681 hours/ns, 103.623 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3167 | 9.3167 | 9.3167 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046166 | 0.046166 | 0.046166 | 0.0 | 0.48 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.27521 | 0.27521 | 0.27521 | 0.0 | 2.85 Other | | 0.01221 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130032 ave 130032 max 130032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130032 Ave neighs/atom = 65.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951301241121, Press = 3.26556584833423 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8484.7796 -8484.7796 -8554.682 -8554.682 270.5296 270.5296 23495.453 23495.453 -1520.4651 -1520.4651 41000 -8488.2033 -8488.2033 -8558.7498 -8558.7498 273.02197 273.02197 23486.325 23486.325 -78.006529 -78.006529 Loop time of 9.12079 on 1 procs for 1000 steps with 2000 atoms Performance: 9.473 ns/day, 2.534 hours/ns, 109.640 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7833 | 8.7833 | 8.7833 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075833 | 0.075833 | 0.075833 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22951 | 0.22951 | 0.22951 | 0.0 | 2.52 Other | | 0.03216 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130128 ave 130128 max 130128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130128 Ave neighs/atom = 65.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939018315388, Press = 0.256410531434507 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8488.2033 -8488.2033 -8558.7498 -8558.7498 273.02197 273.02197 23486.325 23486.325 -78.006529 -78.006529 42000 -8485.6554 -8485.6554 -8556.8729 -8556.8729 275.61886 275.61886 23445.969 23445.969 2544.5361 2544.5361 Loop time of 9.2544 on 1 procs for 1000 steps with 2000 atoms Performance: 9.336 ns/day, 2.571 hours/ns, 108.057 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 | 8.8193 | 8.8193 | 8.8193 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 1.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29658 | 0.29658 | 0.29658 | 0.0 | 3.20 Other | | 0.01199 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 129962 ave 129962 max 129962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129962 Ave neighs/atom = 64.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.963941175932, Press = 0.551623234535275 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8485.6554 -8485.6554 -8556.8729 -8556.8729 275.61886 275.61886 23445.969 23445.969 2544.5361 2544.5361 43000 -8485.2361 -8485.2361 -8556.2443 -8556.2443 274.80894 274.80894 23459.846 23459.846 1438.0266 1438.0266 Loop time of 8.70896 on 1 procs for 1000 steps with 2000 atoms Performance: 9.921 ns/day, 2.419 hours/ns, 114.824 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4659 | 8.4659 | 8.4659 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06604 | 0.06604 | 0.06604 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16525 | 0.16525 | 0.16525 | 0.0 | 1.90 Other | | 0.01171 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 65.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95158685449, Press = 2.01126005370056 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8485.2361 -8485.2361 -8556.2443 -8556.2443 274.80894 274.80894 23459.846 23459.846 1438.0266 1438.0266 44000 -8486.5807 -8486.5807 -8557.2434 -8557.2434 273.47229 273.47229 23508.798 23508.798 - 23445.487 98.911375 98.911375 Loop time of 8.38669 on 1 procs for 1000 steps with 2000 atoms Performance: 10.302 ns/day, 2.330 hours/ns, 119.237 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1835 | 8.1835 | 8.1835 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066193 | 0.066193 | 0.066193 | 0.0 | 0.79 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.10514 | 0.10514 | 0.10514 | 0.0 | 1.25 Other | | 0.03178 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130996 ave 130996 max 130996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130996 Ave neighs/atom = 65.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.633908132453, Press = -1.95351305424381 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8454.658 -8454.658 -8538.075 -8538.075 322.83248 322.83248 23445.487 23445.487 98.911375 98.911375 45000 -8452.3236 -8452.3236 -8537.9606 -8537.9606 331.4241 331.4241 23460.13 23460.13 -572.94624 -572.94624 Loop time of 8.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 9.639 ns/day, 2.490 hours/ns, 111.560 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6188 | 8.6188 | 8.6188 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12228 | 0.12228 | 0.12228 | 0.0 | 1.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19032 | 0.19032 | 0.19032 | 0.0 | 2.12 Other | | 0.03242 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131282 ave 131282 max 131282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131282 Ave neighs/atom = 65.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.611907205519, Press = 1.83563140292028 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8452.3236 -8452.3236 -8537.9606 -8537.9606 331.4241 331.4241 23460.13 23460.13 -572.94624 -572.94624 46000 -8452.8785 -8452.8785 -8536.8979 -8536.8979 325.16389 325.16389 23476.193 23476.193 -2163.9318 -2163.9318 Loop time of 9.74403 on 1 procs for 1000 steps with 2000 atoms Performance: 8.867 ns/day, 2.707 hours/ns, 102.627 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4435 | 9.4435 | 9.4435 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04799 | 0.04799 | 0.04799 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21876 | 0.21876 | 0.21876 | 0.0 | 2.25 Other | | 0.03371 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131174 ave 131174 max 131174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131174 Ave neighs/atom = 65.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.555792861626, Press = -0.430101509366747 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8452.8785 -8452.8785 -8536.8979 -8536.8979 325.16389 325.16389 23476.193 23476.193 -2163.9318 -2163.9318 47000 -8453.0594 -8453.0594 -8541.2263 -8541.2263 341.2148 341.2148 23467.468 23467.468 -380.45841 -380.45841 Loop time of 8.18867 on 1 procs for 1000 steps with 2000 atoms Performance: 10.551 ns/day, 2.275 hours/ns, 122.120 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9078 | 7.9078 | 7.9078 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078596 | 0.078596 | 0.078596 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18935 | 0.18935 | 0.18935 | 0.0 | 2.31 Other | | 0.01293 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131236 ave 131236 max 131236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131236 Ave neighs/atom = 65.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.553072814584, Press = 2.17292150404829 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8453.0594 -8453.0594 -8541.2263 -8541.2263 341.2148 341.2148 23467.468 23467.468 -380.45841 -380.45841 48000 -8455.3009 -8455.3009 -8539.9209 -8539.9209 327.48812 327.48812 23433.169 23433.169 1568.5693 1568.5693 Loop time of 8.274 on 1 procs for 1000 steps with 2000 atoms Performance: 10.442 ns/day, 2.298 hours/ns, 120.861 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9847 | 7.9847 | 7.9847 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046526 | 0.046526 | 0.046526 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19045 | 0.19045 | 0.19045 | 0.0 | 2.30 Other | | 0.05235 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130844 ave 130844 max 130844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130844 Ave neighs/atom = 65.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.50263269441, Press = 0.368563314443582 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8455.3009 -8455.3009 -8539.9209 -8539.9209 327.48812 327.48812 23433.169 23433.169 1568.5693 1568.5693 49000 -8452.2167 -8452.2167 -8538.082 -8538.082 332.30729 332.30729 23456.221 23456.221 -260.01319 -260.01319 Loop time of 8.70756 on 1 procs for 1000 steps with 2000 atoms Performance: 9.922 ns/day, 2.419 hours/ns, 114.843 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4757 | 8.4757 | 8.4757 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067755 | 0.067755 | 0.067755 | 0.0 | 0.78 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13081 | 0.13081 | 0.13081 | 0.0 | 1.50 Other | | 0.03323 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131342 ave 131342 max 131342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131342 Ave neighs/atom = 65.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.467106954903, Press = -0.233076295174886 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8452.2167 -8452.2167 -8538.082 -8538.082 332.30729 332.30729 23456.221 23456.221 -260.01319 -260.01319 50000 -8453.5387 -8453.5387 -8539.9158 -8539.9158 334.28837 334.28837 23467.58 23467.58 -688.43847 -688.43847 Loop time of 8.12876 on 1 procs for 1000 steps with 2000 atoms Performance: 10.629 ns/day, 2.258 hours/ns, 123.020 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9374 | 7.9374 | 7.9374 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047582 | 0.047582 | 0.047582 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1113 | 0.1113 | 0.1113 | 0.0 | 1.37 Other | | 0.03245 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131114 ave 131114 max 131114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131114 Ave neighs/atom = 65.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.485140398817, Press = 0.885014185466859 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8453.5387 -8453.5387 -8539.9158 -8539.9158 334.28837 334.28837 23467.58 23467.58 -688.43847 -688.43847 51000 -8448.8539 -8448.8539 -8535.0826 -8535.0826 333.71421 333.71421 23388.941 23388.941 3772.5009 3772.5009 Loop time of 8.03331 on 1 procs for 1000 steps with 2000 atoms Performance: 10.755 ns/day, 2.231 hours/ns, 124.482 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 | 7.7869 | 7.7869 | 7.7869 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 1.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12682 | 0.12682 | 0.12682 | 0.0 | 1.58 Other | | 0.01208 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130884 ave 130884 max 130884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130884 Ave neighs/atom = 65.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.521276266699, Press = -1.38973281113366 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8448.8539 -8448.8539 -8535.0826 -8535.0826 333.71421 333.71421 23388.941 23388.941 3772.5009 3772.5009 52000 -8453.7061 -8453.7061 -8540.7246 -8540.7246 336.7706 336.7706 23506.482 23506.482 -3352.533 -3352.533 Loop time of 7.99985 on 1 procs for 1000 steps with 2000 atoms Performance: 10.800 ns/day, 2.222 hours/ns, 125.002 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7726 | 7.7726 | 7.7726 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046856 | 0.046856 | 0.046856 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16808 | 0.16808 | 0.16808 | 0.0 | 2.10 Other | | 0.0123 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131876 ave 131876 max 131876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131876 Ave neighs/atom = 65.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.572589840466, Press = 0.738509511256521 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8453.7061 -8453.7061 -8540.7246 -8540.7246 336.7706 336.7706 23506.482 23506.482 -3352.533 -3352.533 53000 -8451.0294 -8451.0294 -8536.7575 -8536.7575 331.77653 331.77653 23430.928 23430.928 1696.2795 1696.2795 Loop time of 7.92193 on 1 procs for 1000 steps with 2000 atoms Performance: 10.906 ns/day, 2.201 hours/ns, 126.232 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 | 7.6753 | 7.6753 | 7.6753 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066959 | 0.066959 | 0.066959 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 2.11 Other | | 0.01253 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130768 ave 130768 max 130768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130768 Ave neighs/atom = 65.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.607695478743, Press = 0.473518867219733 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8451.0294 -8451.0294 -8536.7575 -8536.7575 331.77653 331.77653 23430.928 23430.928 1696.2795 1696.2795 54000 -8454.175 -8454.175 -8537.7151 -8537.7151 323.30877 323.30877 23479.653 23479.653 -1925.8676 -1925.8676 Loop time of 7.83389 on 1 procs for 1000 steps with 2000 atoms Performance: 11.029 ns/day, 2.176 hours/ns, 127.650 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 | 7.6295 | 7.6295 | 7.6295 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02635 | 0.02635 | 0.02635 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12593 | 0.12593 | 0.12593 | 0.0 | 1.61 Other | | 0.05207 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131394 ave 131394 max 131394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131394 Ave neighs/atom = 65.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.634946302435, Press = -0.407455432582532 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8454.175 -8454.175 -8537.7151 -8537.7151 323.30877 323.30877 23479.653 23479.653 -1925.8676 -1925.8676 55000 -8450.7848 -8450.7848 -8538.2587 -8538.2587 338.53302 338.53302 23460.394 23460.394 -213.54279 -213.54279 Loop time of 7.80909 on 1 procs for 1000 steps with 2000 atoms Performance: 11.064 ns/day, 2.169 hours/ns, 128.056 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 | 7.4855 | 7.4855 | 7.4855 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045865 | 0.045865 | 0.045865 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24562 | 0.24562 | 0.24562 | 0.0 | 3.15 Other | | 0.03209 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131074 ave 131074 max 131074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131074 Ave neighs/atom = 65.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676823578303, Press = 1.369446695317 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8450.7848 -8450.7848 -8538.2587 -8538.2587 338.53302 338.53302 23460.394 23460.394 -213.54279 -213.54279 56000 -8453.6651 -8453.6651 -8539.3847 -8539.3847 331.74354 331.74354 23434.592 23434.592 1132.4888 1132.4888 Loop time of 7.87296 on 1 procs for 1000 steps with 2000 atoms Performance: 10.974 ns/day, 2.187 hours/ns, 127.017 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6875 | 7.6875 | 7.6875 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026604 | 0.026604 | 0.026604 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14677 | 0.14677 | 0.14677 | 0.0 | 1.86 Other | | 0.01211 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131142 ave 131142 max 131142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131142 Ave neighs/atom = 65.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.701946678572, Press = 0.263212796098503 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8453.6651 -8453.6651 -8539.3847 -8539.3847 331.74354 331.74354 23434.592 23434.592 1132.4888 1132.4888 57000 -8449.9134 -8449.9134 -8537.9014 -8537.9014 340.5228 340.5228 23448.151 23448.151 191.42523 191.42523 Loop time of 7.77478 on 1 procs for 1000 steps with 2000 atoms Performance: 11.113 ns/day, 2.160 hours/ns, 128.621 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4525 | 7.4525 | 7.4525 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066173 | 0.066173 | 0.066173 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2245 | 0.2245 | 0.2245 | 0.0 | 2.89 Other | | 0.03162 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131182 ave 131182 max 131182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131182 Ave neighs/atom = 65.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744916731822, Press = 0.368818723089796 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8449.9134 -8449.9134 -8537.9014 -8537.9014 340.5228 340.5228 23448.151 23448.151 191.42523 191.42523 58000 -8453.427 -8453.427 -8540.3094 -8540.3094 336.24382 336.24382 23431.135 23431.135 1764.7744 1764.7744 Loop time of 7.78395 on 1 procs for 1000 steps with 2000 atoms Performance: 11.100 ns/day, 2.162 hours/ns, 128.469 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 | 7.5773 | 7.5773 | 7.5773 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045821 | 0.045821 | 0.045821 | 0.0 | 0.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 1.65 Other | | 0.03203 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131244 ave 131244 max 131244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131244 Ave neighs/atom = 65.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790550011177, Press = -0.00109081098209337 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8453.427 -8453.427 -8540.3094 -8540.3094 336.24382 336.24382 23431.135 23431.135 1764.7744 1764.7744 59000 -8450.5142 -8450.5142 -8537.9905 -8537.9905 338.54248 338.54248 23501.21 23501.21 -3923.4562 -3923.4562 Loop time of 7.78691 on 1 procs for 1000 steps with 2000 atoms Performance: 11.096 ns/day, 2.163 hours/ns, 128.421 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 | 7.5243 | 7.5243 | 7.5243 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045947 | 0.045947 | 0.045947 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20479 | 0.20479 | 0.20479 | 0.0 | 2.63 Other | | 0.01188 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131198 ave 131198 max 131198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131198 Ave neighs/atom = 65.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807840172692, Press = -0.46771436893366 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8450.5142 -8450.5142 -8537.9905 -8537.9905 338.54248 338.54248 23501.21 23501.21 -3923.4562 -3923.4562 60000 -8451.3945 -8451.3945 -8537.2462 -8537.2462 332.2548 332.2548 23442.375 23442.375 142.64578 142.64578 Loop time of 7.78403 on 1 procs for 1000 steps with 2000 atoms Performance: 11.100 ns/day, 2.162 hours/ns, 128.468 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 | 7.4889 | 7.4889 | 7.4889 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086837 | 0.086837 | 0.086837 | 0.0 | 1.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1963 | 0.1963 | 0.1963 | 0.0 | 2.52 Other | | 0.01196 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130828 ave 130828 max 130828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130828 Ave neighs/atom = 65.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767027794332, Press = 0.987563186641606 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8451.3945 -8451.3945 -8537.2462 -8537.2462 332.2548 332.2548 23442.375 23442.375 142.64578 142.64578 61000 -8455.6586 -8455.6586 -8542.257 -8542.257 335.14452 335.14452 23464.106 23464.106 -557.21976 -557.21976 Loop time of 7.79125 on 1 procs for 1000 steps with 2000 atoms Performance: 11.089 ns/day, 2.164 hours/ns, 128.349 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5668 | 7.5668 | 7.5668 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066128 | 0.066128 | 0.066128 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14633 | 0.14633 | 0.14633 | 0.0 | 1.88 Other | | 0.01195 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131306 ave 131306 max 131306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131306 Ave neighs/atom = 65.653 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764529705698, Press = -0.18811342402044 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8455.6586 -8455.6586 -8542.257 -8542.257 335.14452 335.14452 23464.106 23464.106 -557.21976 -557.21976 62000 -8450.8356 -8450.8356 -8537.0001 -8537.0001 333.46546 333.46546 23455.976 23455.976 -191.85364 -191.85364 Loop time of 7.74941 on 1 procs for 1000 steps with 2000 atoms Performance: 11.149 ns/day, 2.153 hours/ns, 129.042 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 | 7.5463 | 7.5463 | 7.5463 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02595 | 0.02595 | 0.02595 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16537 | 0.16537 | 0.16537 | 0.0 | 2.13 Other | | 0.01176 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130864 ave 130864 max 130864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130864 Ave neighs/atom = 65.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744571558281, Press = 0.925174794948678 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8450.8356 -8450.8356 -8537.0001 -8537.0001 333.46546 333.46546 23455.976 23455.976 -191.85364 -191.85364 63000 -8458.1467 -8458.1467 -8541.6539 -8541.6539 323.18151 323.18151 23473.013 23473.013 -944.05168 -944.05168 Loop time of 7.72727 on 1 procs for 1000 steps with 2000 atoms Performance: 11.181 ns/day, 2.146 hours/ns, 129.412 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5032 | 7.5032 | 7.5032 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025709 | 0.025709 | 0.025709 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18652 | 0.18652 | 0.18652 | 0.0 | 2.41 Other | | 0.01178 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131272 ave 131272 max 131272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131272 Ave neighs/atom = 65.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.704406291866, Press = 0.984762959477331 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8458.1467 -8458.1467 -8541.6539 -8541.6539 323.18151 323.18151 23473.013 23473.013 -944.05168 -944.05168 64000 -8449.6287 -8449.6287 -8537.8141 -8537.8141 341.28666 341.28666 23446.764 23446.764 643.80033 643.80033 Loop time of 7.80269 on 1 procs for 1000 steps with 2000 atoms Performance: 11.073 ns/day, 2.167 hours/ns, 128.161 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 | 7.6292 | 7.6292 | 7.6292 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046113 | 0.046113 | 0.046113 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.11554 | 0.11554 | 0.11554 | 0.0 | 1.48 Other | | 0.01175 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130782 ave 130782 max 130782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130782 Ave neighs/atom = 65.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691689770048, Press = -0.895486172982114 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8449.6287 -8449.6287 -8537.8141 -8537.8141 341.28666 341.28666 23446.764 23446.764 643.80033 643.80033 65000 -8452.6787 -8452.6787 -8537.8891 -8537.8891 329.77276 329.77276 23447.917 23447.917 73.66662 73.66662 Loop time of 7.91233 on 1 procs for 1000 steps with 2000 atoms Performance: 10.920 ns/day, 2.198 hours/ns, 126.385 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 | 7.6263 | 7.6263 | 7.6263 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066771 | 0.066771 | 0.066771 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20759 | 0.20759 | 0.20759 | 0.0 | 2.62 Other | | 0.01163 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131208 ave 131208 max 131208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131208 Ave neighs/atom = 65.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705103936339, Press = 1.1634494175307 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8452.6787 -8452.6787 -8537.8891 -8537.8891 329.77276 329.77276 23447.917 23447.917 73.66662 73.66662 66000 -8452.4135 -8452.4135 -8536.1448 -8536.1448 324.04882 324.04882 23455.637 23455.637 -150.2307 -150.2307 Loop time of 7.7794 on 1 procs for 1000 steps with 2000 atoms Performance: 11.106 ns/day, 2.161 hours/ns, 128.545 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 | 7.5751 | 7.5751 | 7.5751 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066804 | 0.066804 | 0.066804 | 0.0 | 0.86 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.10543 | 0.10543 | 0.10543 | 0.0 | 1.36 Other | | 0.03207 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131214 ave 131214 max 131214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131214 Ave neighs/atom = 65.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761931448504, Press = -0.775718404075916 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8452.4135 -8452.4135 -8536.1448 -8536.1448 324.04882 324.04882 23455.637 23455.637 -150.2307 -150.2307 67000 -8449.8322 -8449.8322 -8539.3842 -8539.3842 346.57551 346.57551 23480.096 23480.096 -1670.7173 -1670.7173 Loop time of 7.80877 on 1 procs for 1000 steps with 2000 atoms Performance: 11.064 ns/day, 2.169 hours/ns, 128.061 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6249 | 7.6249 | 7.6249 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12584 | 0.12584 | 0.12584 | 0.0 | 1.61 Other | | 0.03166 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131138 ave 131138 max 131138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131138 Ave neighs/atom = 65.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788685261884, Press = 1.36908191339411 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8449.8322 -8449.8322 -8539.3842 -8539.3842 346.57551 346.57551 23480.096 23480.096 -1670.7173 -1670.7173 68000 -8453.8732 -8453.8732 -8538.9121 -8538.9121 329.10956 329.10956 23424.857 23424.857 2236.0302 2236.0302 Loop time of 7.92922 on 1 procs for 1000 steps with 2000 atoms Performance: 10.896 ns/day, 2.203 hours/ns, 126.116 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 | 7.7027 | 7.7027 | 7.7027 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047665 | 0.047665 | 0.047665 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1066 | 0.1066 | 0.1066 | 0.0 | 1.34 Other | | 0.07223 | | | 0.91 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130946 ave 130946 max 130946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130946 Ave neighs/atom = 65.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.837104380146, Press = -0.216855819830686 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8453.8732 -8453.8732 -8538.9121 -8538.9121 329.10956 329.10956 23424.857 23424.857 2236.0302 2236.0302 69000 -8449.2273 -8449.2273 -8536.1028 -8536.1028 336.21737 336.21737 23504.714 23504.714 -3434.543 -3434.543 Loop time of 7.84715 on 1 procs for 1000 steps with 2000 atoms Performance: 11.010 ns/day, 2.180 hours/ns, 127.435 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 | 7.7029 | 7.7029 | 7.7029 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046332 | 0.046332 | 0.046332 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085907 | 0.085907 | 0.085907 | 0.0 | 1.09 Other | | 0.01198 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131154 ave 131154 max 131154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131154 Ave neighs/atom = 65.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855836211266, Press = 0.463314519643064 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8449.2273 -8449.2273 -8536.1028 -8536.1028 336.21737 336.21737 23504.714 23504.714 -3434.543 -3434.543 70000 -8453.6397 -8453.6397 -8538.7 -8538.7 329.19223 329.19223 23434.826 23434.826 1496.3071 1496.3071 Loop time of 7.76854 on 1 procs for 1000 steps with 2000 atoms Performance: 11.122 ns/day, 2.158 hours/ns, 128.724 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.443 | 7.443 | 7.443 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066916 | 0.066916 | 0.066916 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24653 | 0.24653 | 0.24653 | 0.0 | 3.17 Other | | 0.01209 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130838 ave 130838 max 130838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130838 Ave neighs/atom = 65.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882982299977, Press = -0.216620992527919 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8453.6397 -8453.6397 -8538.7 -8538.7 329.19223 329.19223 23434.826 23434.826 1496.3071 1496.3071 71000 -8450.8667 -8450.8667 -8538.2867 -8538.2867 338.32433 338.32433 23452.939 23452.939 21.550189 21.550189 Loop time of 7.76687 on 1 procs for 1000 steps with 2000 atoms Performance: 11.124 ns/day, 2.157 hours/ns, 128.752 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4924 | 7.4924 | 7.4924 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21652 | 0.21652 | 0.21652 | 0.0 | 2.79 Other | | 0.0116 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131340 ave 131340 max 131340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131340 Ave neighs/atom = 65.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935602652515, Press = 0.505528057189867 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8450.8667 -8450.8667 -8538.2867 -8538.2867 338.32433 338.32433 23452.939 23452.939 21.550189 21.550189 72000 -8452.2657 -8452.2657 -8537.7452 -8537.7452 330.81462 330.81462 23467.232 23467.232 -857.91942 -857.91942 Loop time of 7.8622 on 1 procs for 1000 steps with 2000 atoms Performance: 10.989 ns/day, 2.184 hours/ns, 127.191 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 | 7.6777 | 7.6777 | 7.6777 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026506 | 0.026506 | 0.026506 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 1.85 Other | | 0.01216 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131056 ave 131056 max 131056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131056 Ave neighs/atom = 65.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950939094424, Press = -0.76900899185589 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8452.2657 -8452.2657 -8537.7452 -8537.7452 330.81462 330.81462 23467.232 23467.232 -857.91942 -857.91942 73000 -8448.6778 -8448.6778 -8537.0199 -8537.0199 341.89304 341.89304 23409.939 23409.939 2624.1071 2624.1071 Loop time of 6.57851 on 1 procs for 1000 steps with 2000 atoms Performance: 13.134 ns/day, 1.827 hours/ns, 152.010 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 | 6.3955 | 6.3955 | 6.3955 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046161 | 0.046161 | 0.046161 | 0.0 | 0.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12512 | 0.12512 | 0.12512 | 0.0 | 1.90 Other | | 0.01166 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131040 ave 131040 max 131040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131040 Ave neighs/atom = 65.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.009472073918, Press = 0.477922193387647 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8448.6778 -8448.6778 -8537.0199 -8537.0199 341.89304 341.89304 23409.939 23409.939 2624.1071 2624.1071 74000 -8450.5864 -8450.5864 -8538.0054 -8538.0054 338.32083 338.32083 23472.132 23472.132 -1301.6106 -1301.6106 Loop time of 7.82513 on 1 procs for 1000 steps with 2000 atoms Performance: 11.041 ns/day, 2.174 hours/ns, 127.793 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6219 | 7.6219 | 7.6219 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026381 | 0.026381 | 0.026381 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1651 | 0.1651 | 0.1651 | 0.0 | 2.11 Other | | 0.01174 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131596 ave 131596 max 131596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131596 Ave neighs/atom = 65.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00304758766, Press = 0.233477395637411 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8450.5864 -8450.5864 -8538.0054 -8538.0054 338.32083 338.32083 23472.132 23472.132 -1301.6106 -1301.6106 75000 -8453.9705 -8453.9705 -8539.9845 -8539.9845 332.88329 332.88329 23453.353 23453.353 892.82541 892.82541 Loop time of 7.81511 on 1 procs for 1000 steps with 2000 atoms Performance: 11.056 ns/day, 2.171 hours/ns, 127.957 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 | 7.5101 | 7.5101 | 7.5101 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046454 | 0.046454 | 0.046454 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24669 | 0.24669 | 0.24669 | 0.0 | 3.16 Other | | 0.01185 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 130996 ave 130996 max 130996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130996 Ave neighs/atom = 65.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.988084296957, Press = 0.671424542819704 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8453.9705 -8453.9705 -8539.9845 -8539.9845 332.88329 332.88329 23453.353 23453.353 892.82541 892.82541 76000 -8450.9356 -8450.9356 -8536.9532 -8536.9532 332.897 332.897 23486.804 23486.804 -2330.352 -2330.352 Loop time of 7.84729 on 1 procs for 1000 steps with 2000 atoms Performance: 11.010 ns/day, 2.180 hours/ns, 127.433 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6413 | 7.6413 | 7.6413 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066864 | 0.066864 | 0.066864 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12732 | 0.12732 | 0.12732 | 0.0 | 1.62 Other | | 0.01175 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 131018 ave 131018 max 131018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131018 Ave neighs/atom = 65.509 Neighbor list builds = 0 Dangerous builds = 0 23454.1618633598 LAMMPS calculation completed Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26