LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00106502 secs Initial system volume: 66983.4414171395 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10670.808 -10670.808 -10801.664 -10801.664 253.15 253.15 66983.441 66983.441 2086.6088 2086.6088 1000 -10528.562 -10528.562 -10664.507 -10664.507 262.99449 262.99449 67697.237 67697.237 1086.4128 1086.4128 Loop time of 39.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.173 ns/day, 11.046 hours/ns, 25.148 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.258 | 39.258 | 39.258 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13533 | 0.13533 | 0.13533 | 0.0 | 0.34 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.34397 | 0.34397 | 0.34397 | 0.0 | 0.87 Other | | 0.02745 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10528.562 -10528.562 -10664.507 -10664.507 262.99449 262.99449 67697.237 67697.237 1086.4128 1086.4128 2000 -10539.969 -10539.969 -10669.254 -10669.254 250.1097 250.1097 67681.152 67681.152 968.54273 968.54273 Loop time of 31.8952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.709 ns/day, 8.860 hours/ns, 31.353 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.489 | 31.489 | 31.489 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 0.35 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.25454 | 0.25454 | 0.25454 | 0.0 | 0.80 Other | | 0.04053 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899006 ave 899006 max 899006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899006 Ave neighs/atom = 224.751 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10497.865 -10497.865 -10643.651 -10643.651 282.03282 282.03282 67936.904 67936.904 63.750999 63.750999 3000 -10492.161 -10492.161 -10645.645 -10645.645 296.92566 296.92566 67890.899 67890.899 487.49973 487.49973 Loop time of 39.6224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.181 ns/day, 11.006 hours/ns, 25.238 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.183 | 39.183 | 39.183 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088291 | 0.088291 | 0.088291 | 0.0 | 0.22 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.29306 | 0.29306 | 0.29306 | 0.0 | 0.74 Other | | 0.05781 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898530 ave 898530 max 898530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898530 Ave neighs/atom = 224.632 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10492.161 -10492.161 -10645.645 -10645.645 296.92566 296.92566 67890.899 67890.899 487.49973 487.49973 4000 -10492.469 -10492.469 -10644.368 -10644.368 293.85986 293.85986 67966.099 67966.099 -210.04104 -210.04104 Loop time of 35.2388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.452 ns/day, 9.789 hours/ns, 28.378 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.761 | 34.761 | 34.761 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08355 | 0.08355 | 0.08355 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.3571 | 0.3571 | 0.3571 | 0.0 | 1.01 Other | | 0.03759 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898692 ave 898692 max 898692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898692 Ave neighs/atom = 224.673 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10492.469 -10492.469 -10644.368 -10644.368 293.85986 293.85986 67966.099 67966.099 -210.04104 -210.04104 5000 -10495.45 -10495.45 -10644.981 -10644.981 289.2777 289.2777 67897.296 67897.296 394.4976 394.4976 Loop time of 40.8261 on 1 procs for 1000 steps with 4000 atoms Performance: 2.116 ns/day, 11.341 hours/ns, 24.494 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.733 | 35.733 | 35.733 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2806 | 0.2806 | 0.2806 | 0.0 | 0.78 Other | | 0.04056 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897600 ave 897600 max 897600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897600 Ave neighs/atom = 224.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174957305645, Press = -323.464181316574 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10453.759 -10453.759 -10626.028 -10626.028 333.26684 333.26684 68163.301 68163.301 -868.80427 -868.80427 6000 -10446.799 -10446.799 -10619.171 -10619.171 333.46493 333.46493 68031.722 68031.722 889.90739 889.90739 Loop time of 47.9736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.801 ns/day, 13.326 hours/ns, 20.845 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.33 | 47.33 | 47.33 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11775 | 0.11775 | 0.11775 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.4805 | 0.4805 | 0.4805 | 0.0 | 1.00 Other | | 0.04499 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896770 ave 896770 max 896770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896770 Ave neighs/atom = 224.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687291068964, Press = -42.2527456473332 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10446.799 -10446.799 -10619.171 -10619.171 333.46493 333.46493 68031.722 68031.722 889.90739 889.90739 7000 -10453.702 -10453.702 -10624.036 -10624.036 329.52314 329.52314 68023.747 68023.747 636.59546 636.59546 Loop time of 47.701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.250 hours/ns, 20.964 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 | 46.968 | 46.968 | 46.968 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50709 | 0.50709 | 0.50709 | 0.0 | 1.06 Other | | 0.06327 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897810 ave 897810 max 897810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897810 Ave neighs/atom = 224.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.108401244038, Press = 9.51841972392814 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10453.702 -10453.702 -10624.036 -10624.036 329.52314 329.52314 68023.747 68023.747 636.59546 636.59546 8000 -10448.41 -10448.41 -10623.272 -10623.272 338.28293 338.28293 68235.339 68235.339 -1370.419 -1370.419 Loop time of 34.892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.660 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.401 | 34.401 | 34.401 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070821 | 0.070821 | 0.070821 | 0.0 | 0.20 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.34392 | 0.34392 | 0.34392 | 0.0 | 0.99 Other | | 0.0764 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897960 ave 897960 max 897960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897960 Ave neighs/atom = 224.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.144427895955, Press = -4.6240136573398 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10448.41 -10448.41 -10623.272 -10623.272 338.28293 338.28293 68235.339 68235.339 -1370.419 -1370.419 9000 -10456.528 -10456.528 -10624.26 -10624.26 324.48849 324.48849 68043.029 68043.029 377.10554 377.10554 Loop time of 31.6862 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.802 hours/ns, 31.559 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.246 | 31.246 | 31.246 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07106 | 0.07106 | 0.07106 | 0.0 | 0.22 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.34212 | 0.34212 | 0.34212 | 0.0 | 1.08 Other | | 0.02713 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896620 ave 896620 max 896620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896620 Ave neighs/atom = 224.155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.706593858449, Press = -8.30642753603913 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10456.528 -10456.528 -10624.26 -10624.26 324.48849 324.48849 68043.029 68043.029 377.10554 377.10554 10000 -10452.796 -10452.796 -10622.21 -10622.21 327.74292 327.74292 68068.827 68068.827 204.0071 204.0071 Loop time of 32.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.693 ns/day, 8.913 hours/ns, 31.167 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.728 | 31.728 | 31.728 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074643 | 0.074643 | 0.074643 | 0.0 | 0.23 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.2547 | 0.2547 | 0.2547 | 0.0 | 0.79 Other | | 0.02761 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897774 ave 897774 max 897774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897774 Ave neighs/atom = 224.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.680219444353, Press = -2.60420144633492 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10452.796 -10452.796 -10622.21 -10622.21 327.74292 327.74292 68068.827 68068.827 204.0071 204.0071 11000 -10450.103 -10450.103 -10622.716 -10622.716 333.93003 333.93003 68081.98 68081.98 171.44135 171.44135 Loop time of 35.7455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.929 hours/ns, 27.976 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.29 | 35.29 | 35.29 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13563 | 0.13563 | 0.13563 | 0.0 | 0.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29331 | 0.29331 | 0.29331 | 0.0 | 0.82 Other | | 0.02686 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897766 ave 897766 max 897766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897766 Ave neighs/atom = 224.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843295653532, Press = -0.493325100784621 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10450.103 -10450.103 -10622.716 -10622.716 333.93003 333.93003 68081.98 68081.98 171.44135 171.44135 12000 -10448.928 -10448.928 -10624.474 -10624.474 339.60584 339.60584 68180.028 68180.028 -881.85641 -881.85641 Loop time of 42.1556 on 1 procs for 1000 steps with 4000 atoms Performance: 2.050 ns/day, 11.710 hours/ns, 23.722 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.579 | 41.579 | 41.579 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07166 | 0.07166 | 0.07166 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.43898 | 0.43898 | 0.43898 | 0.0 | 1.04 Other | | 0.06586 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897556 ave 897556 max 897556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897556 Ave neighs/atom = 224.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653900372372, Press = -3.60154362978932 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10448.928 -10448.928 -10624.474 -10624.474 339.60584 339.60584 68180.028 68180.028 -881.85641 -881.85641 13000 -10450.068 -10450.068 -10620.077 -10620.077 328.89492 328.89492 68050.887 68050.887 590.28676 590.28676 Loop time of 29.8455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.895 ns/day, 8.290 hours/ns, 33.506 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.456 | 29.456 | 29.456 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084 | 0.084 | 0.084 | 0.0 | 0.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27818 | 0.27818 | 0.27818 | 0.0 | 0.93 Other | | 0.02688 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897016 ave 897016 max 897016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897016 Ave neighs/atom = 224.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635480704272, Press = -7.39226836498818 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10450.068 -10450.068 -10620.077 -10620.077 328.89492 328.89492 68050.887 68050.887 590.28676 590.28676 14000 -10447.357 -10447.357 -10620.642 -10620.642 335.2323 335.2323 68016.766 68016.766 928.05457 928.05457 Loop time of 31.9356 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.871 hours/ns, 31.313 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.443 | 31.443 | 31.443 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10434 | 0.10434 | 0.10434 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34704 | 0.34704 | 0.34704 | 0.0 | 1.09 Other | | 0.04068 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897948 ave 897948 max 897948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897948 Ave neighs/atom = 224.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.673654580708, Press = 1.19754550310829 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metaal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10469.118 -10469.118 -10630.867 -10630.867 312.91499 312.91499 68032.023 68032.023 36.809482 36.809482 15000 -10470.336 -10470.336 -10632.78 -10632.78 314.25929 314.25929 68026.351 68026.351 -67.536649 -67.536649 Loop time of 42.1879 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.647 | 41.647 | 41.647 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14176 | 0.14176 | 0.14176 | 0.0 | 0.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35772 | 0.35772 | 0.35772 | 0.0 | 0.85 Other | | 0.04085 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898024 ave 898024 max 898024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898024 Ave neighs/atom = 224.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845794273778, Press = -4.20161990284275 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10470.336 -10470.336 -10632.78 -10632.78 314.25929 314.25929 68026.351 68026.351 -67.536649 -67.536649 16000 -10473.352 -10473.352 -10634.171 -10634.171 311.11518 311.11518 67959.698 67959.698 534.03174 534.03174 Loop time of 47.2907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.136 hours/ns, 21.146 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 | 46.699 | 46.699 | 46.699 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41793 | 0.41793 | 0.41793 | 0.0 | 0.88 Other | | 0.04205 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897946 ave 897946 max 897946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897946 Ave neighs/atom = 224.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919401643558, Press = 2.18016688885896 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10473.352 -10473.352 -10634.171 -10634.171 311.11518 311.11518 67959.698 67959.698 534.03174 534.03174 17000 -10469.186 -10469.186 -10633.947 -10633.947 318.74064 318.74064 68084.314 68084.314 -644.11693 -644.11693 Loop time of 36.9946 on 1 procs for 1000 steps with 4000 atoms Performance: 2.335 ns/day, 10.276 hours/ns, 27.031 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.558 | 36.558 | 36.558 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088041 | 0.088041 | 0.088041 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2723 | 0.2723 | 0.2723 | 0.0 | 0.74 Other | | 0.07588 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898528 ave 898528 max 898528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898528 Ave neighs/atom = 224.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.7724980217, Press = -2.2990892042956 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10469.186 -10469.186 -10633.947 -10633.947 318.74064 318.74064 68084.314 68084.314 -644.11693 -644.11693 18000 -10471.836 -10471.836 -10635.021 -10635.021 315.69364 315.69364 67954.574 67954.574 589.48712 589.48712 Loop time of 35.4576 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.849 hours/ns, 28.203 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.016 | 35.016 | 35.016 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31126 | 0.31126 | 0.31126 | 0.0 | 0.88 Other | | 0.02687 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897624 ave 897624 max 897624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897624 Ave neighs/atom = 224.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847941827615, Press = 1.07450159134199 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10471.836 -10471.836 -10635.021 -10635.021 315.69364 315.69364 67954.574 67954.574 589.48712 589.48712 19000 -10472.507 -10472.507 -10634.35 -10634.35 313.09629 313.09629 68092.19 68092.19 -785.50976 -785.50976 Loop time of 35.1652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.457 ns/day, 9.768 hours/ns, 28.437 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.655 | 34.655 | 34.655 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1152 | 0.1152 | 0.1152 | 0.0 | 0.33 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36748 | 0.36748 | 0.36748 | 0.0 | 1.05 Other | | 0.02733 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898302 ave 898302 max 898302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898302 Ave neighs/atom = 224.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.90842541386, Press = -1.83449346001708 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10472.507 -10472.507 -10634.35 -10634.35 313.09629 313.09629 68092.19 68092.19 -785.50976 -785.50976 20000 -10463.854 -10463.854 -10631.76 -10631.76 324.8269 324.8269 67959.893 67959.893 736.47676 736.47676 Loop time of 34.0574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.537 ns/day, 9.460 hours/ns, 29.362 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.592 | 33.592 | 33.592 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15275 | 0.15275 | 0.15275 | 0.0 | 0.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27287 | 0.27287 | 0.27287 | 0.0 | 0.80 Other | | 0.03979 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897562 ave 897562 max 897562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897562 Ave neighs/atom = 224.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966201795809, Press = 0.305820636892832 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10463.854 -10463.854 -10631.76 -10631.76 324.8269 324.8269 67959.893 67959.893 736.47676 736.47676 21000 -10474.004 -10474.004 -10636.642 -10636.642 314.63334 314.63334 68112.75 68112.75 -1119.4313 -1119.4313 Loop time of 33.2358 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.232 hours/ns, 30.088 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 | 32.753 | 32.753 | 32.753 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071205 | 0.071205 | 0.071205 | 0.0 | 0.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.38402 | 0.38402 | 0.38402 | 0.0 | 1.16 Other | | 0.02732 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898560 ave 898560 max 898560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898560 Ave neighs/atom = 224.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.064584818345, Press = -1.09319854245415 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10474.004 -10474.004 -10636.642 -10636.642 314.63334 314.63334 68112.75 68112.75 -1119.4313 -1119.4313 22000 -10469.723 -10469.723 -10633.461 -10633.461 316.76205 316.76205 67944.192 67944.192 760.69142 760.69142 Loop time of 35.8379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.955 h28.631 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.411 | 34.411 | 34.411 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13605 | 0.13605 | 0.13605 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33075 | 0.33075 | 0.33075 | 0.0 | 0.95 Other | | 0.04885 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898516 ave 898516 max 898516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898516 Ave neighs/atom = 224.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922669282144, Press = 0.407220858261798 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10535.838 -10535.838 -10666.759 -10666.759 253.27515 253.27515 67847.245 67847.245 -631.70274 -631.70274 23000 -10536.524 -10536.524 -10667.149 -10667.149 252.70387 252.70387 67870.751 67870.751 -850.46413 -850.46413 Loop time of 35.1454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.763 hours/ns, 28.453 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.67 | 34.67 | 34.67 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3243 | 0.3243 | 0.3243 | 0.0 | 0.92 Other | | 0.04045 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898316 ave 898316 max 898316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898316 Ave neighs/atom = 224.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931012457326, Press = 0.440195618639829 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10536.524 -10536.524 -10667.149 -10667.149 252.70387 252.70387 67870.751 67870.751 -850.46413 -850.46413 24000 -10532.911 -10532.911 -10663.826 -10663.826 253.26448 253.26448 67940.423 67940.423 -1379.0634 -1379.0634 Loop time of 32.3367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.982 hours/ns, 30.925 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.915 | 31.915 | 31.915 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083344 | 0.083344 | 0.083344 | 0.0 | 0.26 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.29894 | 0.29894 | 0.29894 | 0.0 | 0.92 Other | | 0.03982 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898160 ave 898160 max 898160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898160 Ave neighs/atom = 224.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980583792277, Press = 0.567993067095856 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10532.911 -10532.911 -10663.826 -10663.826 253.26448 253.26448 67940.423 67940.423 -1379.0634 -1379.0634 25000 -10535.532 -10535.532 -10666.475 -10666.475 253.31855 253.31855 68009.838 68009.838 -2221.0548 -2221.0548 Loop time of 32.1354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.689 ns/day, 8.926 hours/ns, 31.118 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.72 | 31.72 | 31.72 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083887 | 0.083887 | 0.083887 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28586 | 0.28586 | 0.28586 | 0.0 | 0.89 Other | | 0.04518 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897768 ave 897768 max 897768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897768 Ave neighs/atom = 224.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096616303407, Press = 0.651845091201874 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10535.532 -10535.532 -10666.475 -10666.475 253.31855 253.31855 68009.838 68009.838 -2221.0548 -2221.0548 26000 -10534.773 -10534.773 -10665.272 -10665.272 252.45861 252.45861 67901.617 67901.617 -1085.4203 -1085.4203 Loop time of 34.1385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.483 hours/ns, 29.292 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.682 | 33.682 | 33.682 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086082 | 0.086082 | 0.086082 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34266 | 0.34266 | 0.34266 | 0.0 | 1.00 Other | | 0.02723 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897662 ave 897662 max 897662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897662 Ave neighs/atom = 224.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.08156001608, Press = 0.797143617325606 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10534.773 -10534.773 -10665.272 -10665.272 252.45861 252.45861 67901.617 67901.617 -1085.4203 -1085.4203 27000 -10535.759 -10535.759 -10663.781 -10663.781 247.66829 247.66829 67858.733 67858.733 -584.2543 -584.2543 Loop time of 30.3624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.434 hours/ns, 32.936 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.961 | 29.961 | 29.961 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084151 | 0.084151 | 0.084151 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.28968 | 0.28968 | 0.28968 | 0.0 | 0.95 Other | | 0.02713 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898082 ave 898082 max 898082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898082 Ave neighs/atom = 224.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.090664109472, Press = 0.977504587801437 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10535.759 -10535.759 -10663.781 -10663.781 247.66829 247.66829 67858.733 67858.733 -584.2543 -584.2543 28000 -10539.148 -10539.148 -10667.23 -10667.23 247.7834 247.7834 67828.774 67828.774 -521.89773 -521.89773 Loop time of 30.6998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.528 hours/ns, 32.574 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.312 | 30.312 | 30.312 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092941 | 0.092941 | 0.092941 | 0.0 | 0.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.26843 | 0.26843 | 0.26843 | 0.0 | 0.87 Other | | 0.0268 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898328 ave 898328 max 898328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898328 Ave neighs/atom = 224.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.086132861556, Press = 0.565757907193993 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10539.148 -10539.148 -10667.23 -10667.23 247.7834 247.7834 67828.774 67828.774 -521.89773 -521.89773 29000 -10536.274 -10536.274 -10667.568 -10667.568 253.99728 253.99728 67844.872 67844.872 -627.76042 -627.76042 Loop time of 29.9335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.886 ns/day, 8.315 hours/ns, 33.407 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.518 | 29.518 | 29.518 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075817 | 0.075817 | 0.075817 | 0.0 | 0.25 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.29938 | 0.29938 | 0.29938 | 0.0 | 1.00 Other | | 0.04043 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898472 ave 898472 max 898472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898472 Ave neighs/atom = 224.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129931208116, Press = 0.236094285105011 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10536.274 -10536.274 -10667.568 -10667.568 253.99728 253.99728 67844.872 67844.872 -627.76042 -627.76042 30000 -10532.224 -10532.224 -10664.857 -10664.857 256.58672 256.58672 67838.697 67838.697 -429.7739 -429.7739 Loop time of 29.979 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.327 hours/ns, 33.357 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.602 | 29.602 | 29.602 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085724 | 0.085724 | 0.085724 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26287 | 0.26287 | 0.26287 | 0.0 | 0.88 Other | | 0.02878 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898538 ave 898538 max 898538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898538 Ave neighs/atom = 224.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160944329656, Press = 0.507189372173152 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10532.224 -10532.224 -10664.857 -10664.857 256.58672 256.58672 67838.697 67838.697 -429.7739 -429.7739 31000 -10537.642 -10537.642 -10667.691 -10667.691 251.5896 251.5896 67807.468 67807.468 -284.33944 -284.33944 Loop time of 29.6467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.235 hours/ns, 33.731 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.29 | 29.29 | 29.29 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084628 | 0.084628 | 0.084628 | 0.0 | 0.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.2321 | 0.2321 | 0.2321 | 0.0 | 0.78 Other | | 0.03998 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898340 ave 898340 max 898340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898340 Ave neighs/atom = 224.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.195380587648, Press = 0.391910965270218 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10537.642 -10537.642 -10667.691 -10667.691 251.5896 251.5896 67807.468 67807.468 -284.33944 -284.33944 32000 -10536.289 -10536.289 -10664.296 -10664.296 247.63842 247.63842 67820.414 67820.414 -296.10856 -296.10856 Loop time of 29.0866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.380 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.687 | 28.687 | 28.687 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08359 | 0.08359 | 0.08359 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26006 | 0.26006 | 0.26006 | 0.0 | 0.89 Other | | 0.05604 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898530 ave 898530 max 898530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898530 Ave neighs/atom = 224.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.20154487256, Press = 0.278677690617248 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10536.289 -10536.289 -10664.296 -10664.296 247.63842 247.63842 67820.414 67820.414 -296.10856 -296.10856 33000 -10536.095 -10536.095 -10665.686 -10665.686 250.70202 250.70202 67840.741 67840.741 -465.38756 -465.38756 Loop time of 27.8927 on 1 procs for 1000 steps with 4000 atoms Performance: 3.098 ns/day, 7.748 hours/ns, 35.852 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.484 | 27.484 | 27.484 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084245 | 0.084245 | 0.084245 | 0.0 | 0.30 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.29709 | 0.29709 | 0.29709 | 0.0 | 1.07 Other | | 0.02736 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898364 ave 898364 max 898364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898364 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191036175466, Press = 0.327373125115562 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10536.095 -10536.095 -10665.686 -10665.686 250.70202 250.70202 67840.741 67840.741 -465.38756 -465.38756 34000 -10540.109 -10540.109 -10669.071 -10669.071 249.48559 249.48559 67793.262 67793.262 -213.12242 -213.12242 Loop time of 27.6655 on 1 procs for 1000 steps with 4000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.146 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.333 | 27.333 | 27.333 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071523 | 0.071523 | 0.071523 | 0.0 | 0.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2337 | 0.2337 | 0.2337 | 0.0 | 0.84 Other | | 0.02751 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898484 ave 898484 max 898484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898484 Ave neighs/atom = 224.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.153641784291, Press = 0.291321685727044 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10540.109 -10540.109 -10669.071 -10669.071 249.48559 249.48559 67793.262 67793.262 -213.12242 -213.12242 35000 -10533.851 -10533.851 -10667.325 -10667.325 258.21302 258.21302 67799.278 67799.278 -79.089273 -79.089273 Loop time of 26.4132 on 1 procs for 1000 steps with 4000 atoms Performance: 3.271 ns/day, 7.337 hours/ns, 37.860 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.071 | 26.071 | 26.071 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070821 | 0.070821 | 0.070821 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24401 | 0.24401 | 0.24401 | 0.0 | 0.92 Other | | 0.02721 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898778 ave 898778 max 898778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898778 Ave neighs/atom = 224.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.114666311102, Press = 0.630647553459189 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10533.851 -10533.851 -10667.325 -10667.325 258.21302 258.21302 67799.278 67799.278 -79.089273 -79.089273 36000 -10538.469 -10538.469 -10668.261 -10668.261 251.09099 251.09099 67801.67 67801.67 -208.26697 -208.26697 Loop time of 27.9498 on 1 procs for 1000 steps with 4000 atoms Performance: 3.091 ns/day, 7.764 hours/ns, 35.778 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.596 | 27.596 | 27.596 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08395 | 0.08395 | 0.08395 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24303 | 0.24303 | 0.24303 | 0.0 | 0.87 Other | | 0.02716 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898748 ave 898748 max 898748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898748 Ave neighs/atom = 224.687 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.094643307729, Press = 0.867138992671367 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10538.469 -10538.469 -10668.261 -10668.261 251.09099 251.09099 67801.67 67801.67 -208.26697 -208.26697 37000 -10538.025 -10538.025 -10669.316 -10669.316 253.9929 253.9929 67792.123 67792.123 -222.04975 -222.04975 Loop time of 28.8492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.995 ns/day, 8.014 hours/ns, 34.663 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.502 | 28.502 | 28.502 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07194 | 0.07194 | 0.07194 | 0.0 | 0.25 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24729 | 0.24729 | 0.24729 | 0.0 | 0.86 Other | | 0.0275 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898912 ave 898912 max 898912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898912 Ave neighs/atom = 224.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.105893812822, Press = 0.579381736652277 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10538.025 -10538.025 -10669.316 -10669.316 253.9929 253.9929 67792.123 67792.123 -222.04975 -222.04975 38000 -10539.917 -10539.917 -10667.833 -10667.833 247.46183 247.46183 67788.655 67788.655 -139.92896 -139.92896 Loop time of 28.998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.980 ns/day, 8.055 hours/ns, 34.485 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.65 | 28.65 | 28.65 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071011 | 0.071011 | 0.071011 | 0.0 | 0.24 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.24345 | 0.24345 | 0.24345 | 0.0 | 0.84 Other | | 0.03395 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898716 ave 898716 max 898716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898716 Ave neighs/atom = 224.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.060640983502, Press = 0.720704693549929 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10539.917 -10539.917 -10667.833 -10667.833 247.46183 247.46183 67788.655 67788.655 -139.92896 -139.92896 39000 -10537.254 -10537.254 -10667.833 -10667.833 252.61348 252.61348 67823.657 67823.657 -447.16342 -447.16342 Loop time of 28.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.006 ns/day, 7.983 hours/ns, 34.796 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.39 | 28.39 | 28.39 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079241 | 0.079241 | 0.079241 | 0.0 | 0.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.24191 | 0.24191 | 0.24191 | 0.0 | 0.84 Other | | 0.02789 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898776 ave 898776 max 898776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898776 Ave neighs/atom = 224.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046169756654, Press = 0.608699729760343 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10537.254 -10537.254 -10667.833 -10667.833 252.61348 252.61348 67823.657 67823.657 -447.16342 -447.16342 40000 -10536.245 -10536.245 -10666.175 -10666.175 251.35891 251.35891 67908.919 67908.919 -1236.0698 -1236.0698 Loop time of 27.3867 on 1 procs for 1000 steps with 4000 atoms Performance: 3.155 ns/day, 7.607 hours/ns, 36.514 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.043 | 27.043 | 27.043 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0716 | 0.0716 | 0.0716 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24166 | 0.24166 | 0.24166 | 0.0 | 0.88 Other | | 0.03045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898346 ave 898346 max 898346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898346 Ave neighs/atom = 224.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.018646869891, Press = 1.06749319158699 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10536.245 -10536.245 -10666.175 -10666.175 251.35891 251.35891 67908.919 67908.919 -1236.0698 -1236.0698 41000 -10536.547 -10536.547 -10665.944 -10665.944 250.32612 250.32612 67895.032 67895.032 -1100.556 -1100.556 Loop time of 27.4495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.148 ns/day, 7.625 hours/ns, 36.431 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.094 | 27.094 | 27.094 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071074 | 0.071074 | 0.071074 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.24462 | 0.24462 | 0.24462 | 0.0 | 0.89 Other | | 0.03994 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898046 ave 898046 max 898046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898046 Ave neighs/atom = 224.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.020016659211, Press = 0.786711546193223 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10536.547 -10536.547 -10665.944 -10665.944 250.32612 250.32612 67895.032 67895.032 -1100.556 -1100.556 42000 -10535.259 -10535.259 -10665.071 -10665.071 251.12986 251.12986 67863.006 67863.006 -718.646 -718.646 Loop time of 25.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 3.336 ns/day, 7.194 hours/ns, 38.614 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.557 | 25.557 | 25.557 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081093 | 0.081093 | 0.081093 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23219 | 0.23219 | 0.23219 | 0.0 | 0.90 Other | | 0.02703 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898088 ave 898088 max 898088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898088 Ave neighs/atom = 224.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001951216893, Press = 0.683334687785313 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10535.259 -10535.259 -10665.071 -10665.071 251.12986 251.12986 67863.006 67863.006 -718.646 -718.646 43000 -10535.824 -10535.824 -10668.225 -10668.225 256.13831 256.13831 67818.718 67818.718 -412.56846 -412.56846 Loop time of 26.1719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.301 ns/day, 7.270 hours/ns, 38.209 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.837 | 25.837 | 25.837 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070509 | 0.070509 | 0.070509 | 0.0 | 0.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.2312 | 0.2312 | 0.2312 | 0.0 | 0.88 Other | | 0.03296 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898224 ave 898224 max 898224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898224 Ave neighs/atom = 224.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.990446633975, Press = 0.445235269696951 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10535.824 -10535.824 -10668.225 -10668.225 256.13831 256.13831 67818.718 67818.718 -412.56846 -412.56846 44000 -10533 -10533 -10662.329 -10662.329 250.19649 250.19649 67861.331 67861.331 -553.02086 -553.02086 Loop time of 25.2286 on 1 procs for 1000 steps with 4000 atoms Performance: 3.425 ns/day, 7.008 hours/ns, 39.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.899 | 24.899 | 24.899 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070851 | 0.070851 | 0.070851 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23163 | 0.23163 | 0.23163 | 0.0 | 0.92 Other | | 0.02698 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898456 ave 898456 max 898456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898456 Ave neighs/atom = 224.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972766246173, Press = 0.307402975269024 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10533 -10533 -10662.329 -10662.329 250.19649 250.19649 67861.331 67861.331 -553.02086 -553.02086 45000 -10537.17 -10537.17 -10667.177 -10667.177 251.50676 251.50676 67986.415 67986.415 -2073.504 -2073.504 Loop time of 25.3721 on 1 procs for 1000 steps with 4000 atoms Performance: 3.405 ns/day, 7.048 hours/ns, 39.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.04 | 25.04 | 25.04 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071003 | 0.071003 | 0.071003 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23388 | 0.23388 | 0.23388 | 0.0 | 0.92 Other | | 0.02736 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898628 ave 898628 max 898628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898628 Ave neighs/atom = 224.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007436536336, Press = 0.39554441056256 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10537.17 -10537.17 -10667.177 -10667.177 251.50676 251.50676 67986.415 67986.415 -2073.504 -2073.504 46000 -10533.036 -10533.036 -10664.094 -10664.094 253.53963 253.53963 67912.843 67912.843 -1144.2853 -1144.2853 Loop time of 24.9252 on 1 procs for 1000 steps with 4000 atoms Performance: 3.466 ns/day, 6.924 hours/ns, 40.120 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.598 | 24.598 | 24.598 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070279 | 0.070279 | 0.070279 | 0.0 | 0.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.22985 | 0.22985 | 0.22985 | 0.0 | 0.92 Other | | 0.02683 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897698 ave 897698 max 897698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897698 Ave neighs/atom = 224.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.032799040764, Press = 0.314993186133695 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10533.036 -10533.036 -10664.094 -10664.094 253.53963 253.53963 67912.843 67912.843 -1144.2853 -1144.2853 47000 -10538.291 -10538.291 -10666.798 -10666.798 248.60583 248.60583 67852.933 67852.933 -747.40277 -747.40277 Loop time of 25.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.071 hours/ns, 39.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.121 | 25.121 | 25.121 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071916 | 0.071916 | 0.071916 | 0.0 | 0.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23421 | 0.23421 | 0.23421 | 0.0 | 0.92 Other | | 0.02728 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897944 ave 897944 max 897944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897944 Ave neighs/atom = 224.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.035186740071, Press = 0.281265058040663 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10538.291 -10538.291 -10666.798 -10666.798 248.60583 248.60583 67852.933 67852.933 -747.40277 -747.40277 48000 -10535.136 -10535.136 -10665.566 -10665.566 252.32481 252.32481 67858.742 67858.742 -613.35003 -613.35003 Loop time of 25.2989 on 1 procs for 1000 steps with 4000 atoms Performance: 3.415 ns/day, 7.027 hours/ns, 39.527 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.967 | 24.967 | 24.967 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070997 | 0.070997 | 0.070997 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23372 | 0.23372 | 0.23372 | 0.0 | 0.92 Other | | 0.02758 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898328 ave 898328 max 898328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898328 Ave neighs/atom = 224.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.010591440601, Press = 0.276277863035577 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10535.136 -10535.136 -10665.566 -10665.566 252.32481 252.32481 67858.742 67858.742 -613.35003 -613.35003 49000 -10540.489 -10540.489 -10668.11 -10668.11 246.89095 246.89095 67843.159 67843.159 -671.84667 -671.84667 Loop time of 25.2813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.023 hours/ns, 39.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.948 | 24.948 | 24.948 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071914 | 0.071914 | 0.071914 | 0.0 | 0.28 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.23386 | 0.23386 | 0.23386 | 0.0 | 0.93 Other | | 0.02729 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898452 ave 898452 max 898452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898452 Ave neighs/atom = 224.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.004453161756, Press = 0.237167721130315 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10540.489 -10540.489 -10668.11 -10668.11 246.89095 246.89095 67843.159 67843.159 -671.84667 -671.84667 50000 -10535.212 -10535.212 -10667.104 -10667.104 255.15402 255.15402 67886.009 67886.009 -1032.4042 -1032.4042 Loop time of 25.2926 on 1 procs for 1000 steps with 4000 atoms Performance: 3.416 ns/day, 7.026 hours/ns, 39.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.964 | 24.964 | 24.964 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07042 | 0.07042 | 0.07042 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23143 | 0.23143 | 0.23143 | 0.0 | 0.92 Other | | 0.02711 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898364 ave 898364 max 898364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898364 Ave neighs/atom = 224.591 Neighbor list builds = 0 Dangerous builds = 0 67784.4535216356 LAMMPS calculation completed