LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63552 3.63552 3.63552 Created orthogonal box = (0 0 0) to (36.3552 36.3552 36.3552) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000467777 secs Initial system volume: 48050.7562549111 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16253.087 -16253.087 -16404.619 -16404.619 293.15 293.15 48050.756 48050.756 3368.4793 3368.4793 1000 -16083.56 -16083.56 -16246.801 -16246.801 315.80042 315.80042 49013.579 49013.579 -1887.0645 -1887.0645 Loop time of 566.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.442 hours/ns, 1.764 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 | 566.59 | 566.59 | 566.59 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035684 | 0.035684 | 0.035684 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16083.56 -16083.56 -16246.801 -16246.801 315.80042 315.80042 49013.579 49013.579 -1887.0645 -1887.0645 2000 -16101.503 -16101.503 -16252.673 -16252.673 292.4483 292.4483 48900.089 48900.089 203.06803 203.06803 Loop time of 567.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.518 hours/ns, 1.763 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 | 566.86 | 566.86 | 566.86 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03607 | 0.03607 | 0.03607 | 0.0 | 0.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15066 | 0.15066 | 0.15066 | 0.0 | 0.03 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296234 ave 296234 max 296234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296234 Ave neighs/atom = 74.0585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16101.503 -16101.503 -16252.673 -16252.673 292.4483 292.4483 48900.089 48900.089 203.06803 203.06803 3000 -16090.756 -16090.756 -16246.132 -16246.132 300.58568 300.58568 48951.848 48951.848 -256.91101 -256.91101 Loop time of 566.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.486 hours/ns, 1.764 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 | 566.75 | 566.75 | 566.75 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035797 | 0.035797 | 0.035797 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.03 Other | | 0.01812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297312 ave 297312 max 297312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297312 Ave neighs/atom = 74.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16090.756 -16090.756 -16246.132 -16246.132 300.58568 300.58568 48951.848 48951.848 -256.91101 -256.91101 4000 -16100.818 -16100.818 -16248.569 -16248.569 285.83415 285.83415 48912.669 48912.669 338.08433 338.08433 Loop time of 562.552 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 156.264 hours/ns, 1.778 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 | 562.35 | 562.35 | 562.35 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035629 | 0.035629 | 0.035629 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.03 Other | | 0.01812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296722 ave 296722 max 296722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296722 Ave neighs/atom = 74.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16100.818 -16100.818 -16248.569 -16248.569 285.83415 285.83415 48912.669 48912.669 338.08433 338.08433 5000 -16091.709 -16091.709 -16246.817 -16246.817 300.06811 300.06811 48934.607 48934.607 126.13228 126.13228 Loop time of 562.091 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 156.136 hours/ns, 1.779 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 | 561.89 | 561.89 | 561.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.03 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297012 ave 297012 max 297012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297012 Ave neighs/atom = 74.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 297.482923537922, Press = -267.094339382933 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16091.709 -16091.709 -16246.817 -16246.817 300.06811 300.06811 48934.607 48934.607 126.13228 126.13228 6000 -16099.402 -16099.402 -16249.049 -16249.049 289.50148 289.50148 48950.619 48950.619 -659.93049 -659.93049 Loop time of 563.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.587 hours/ns, 1.774 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 | 563.5 | 563.5 | 563.5 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035829 | 0.035829 | 0.035829 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15793 | 0.15793 | 0.15793 | 0.0 | 0.03 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296806 ave 296806 max 296806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296806 Ave neighs/atom = 74.2015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.248580029289, Press = -4.08047880821441 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16099.402 -16099.402 -16249.049 -16249.049 289.50148 289.50148 48950.619 48950.619 -659.93049 -659.93049 7000 -16093.528 -16093.528 -16245.198 -16245.198 293.4159 293.4159 48856.613 48856.613 2486.4522 2486.4522 Loop time of 566.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.309 hours/ns, 1.766 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 | 566.1 | 566.1 | 566.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.03 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296900 ave 296900 max 296900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296900 Ave neighs/atom = 74.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374435054403, Press = -9.88273253597207 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16093.528 -16093.528 -16245.198 -16245.198 293.4159 293.4159 48856.613 48856.613 2486.4522 2486.4522 8000 -16098.34 -16098.34 -16248.085 -16248.085 289.69253 289.69253 49028.069 49028.069 -2819.2623 -2819.2623 Loop time of 565.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.951 hours/ns, 1.770 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 | 564.82 | 564.82 | 564.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035952 | 0.035952 | 0.035952 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.03 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297290 ave 297290 max 297290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297290 Ave neighs/atom = 74.3225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.067429451127, Press = -2.60862223310488 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16098.34 -16098.34 -16248.085 -16248.085 289.69253 289.69253 49028.069 49028.069 -2819.2623 -2819.2623 9000 -16095.205 -16095.205 -16249.976 -16249.976 299.41557 299.41557 48903.47 48903.47 569.14275 569.14275 Loop time of 564.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.885 hours/ns, 1.771 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 | 564.58 | 564.58 | 564.58 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035717 | 0.035717 | 0.035717 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.03 Other | | 0.01801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295916 ave 295916 max 295916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295916 Ave neighs/atom = 73.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.081956134123, Press = -5.37279015516615 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16095.205 -16095.205 -16249.976 -16249.976 299.41557 299.41557 48903.47 48903.47 569.14275 569.14275 10000 -16098.772 -16098.772 -16247.432 -16247.432 287.59199 287.59199 48937.467 48937.467 -88.756874 -88.756874 Loop time of 567.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.671 hours/ns, 1.762 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 | 567.41 | 567.41 | 567.41 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.15499 | 0.15499 | 0.15499 | 0.0 | 0.03 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297268 ave 297268 max 297268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297268 Ave neighs/atom = 74.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803694807626, Press = -3.35567180758948 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16098.772 -16098.772 -16247.432 -16247.432 287.59199 287.59199 48937.467 48937.467 -88.756874 -88.756874 11000 -16097.284 -16097.284 -16248.706 -16248.706 292.93728 292.93728 48926.515 48926.515 105.25835 105.25835 Loop time of 565.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.992 hours/ns, 1.769 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 | 564.96 | 564.96 | 564.96 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036027 | 0.036027 | 0.036027 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15601 | 0.15601 | 0.15601 | 0.0 | 0.03 Other | | 0.01798 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297218 ave 297218 max 297218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297218 Ave neighs/atom = 74.3045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.698669938819, Press = -0.336905807141355 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16097.284 -16097.284 -16248.706 -16248.706 292.93728 292.93728 48926.515 48926.515 105.25835 105.25835 12000 -16096.371 -16096.371 -16245.076 -16245.076 287.68083 287.68083 48955.918 48955.918 -390.41726 -390.41726 Loop time of 563.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.554 hours/ns, 1.774 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 | 563.38 | 563.38 | 563.38 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036013 | 0.036013 | 0.036013 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15666 | 0.15666 | 0.15666 | 0.0 | 0.03 Other | | 0.01824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297018 ave 297018 max 297018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297018 Ave neighs/atom = 74.2545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.447506065634, Press = -0.00511363907142401 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16096.371 -16096.371 -16245.076 -16245.076 287.68083 287.68083 48955.918 48955.918 -390.41726 -390.41726 13000 -16096.89 -16096.89 -16247.776 -16247.776 291.89916 291.89916 48894.691 48894.691 1018.7548 1018.7548 Loop time of 562.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 156.230 hours/ns, 1.778 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 | 562.22 | 562.22 | 562.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035771 | 0.035771 | 0.035771 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.03 Other | | 0.01827 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296400 ave 296400 max 296400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296400 Ave neighs/atom = 74.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.604437037529, Press = -6.96886862702254 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16096.89 -16096.89 -16247.776 -16247.776 291.89916 291.89916 48894.691 48894.691 1018.7548 1018.7548 14000 -16094.203 -16094.203 -16245.889 -16245.889 293.44835 293.44835 49004.148 49004.148 -1723.3696 -1723.3696 Loop time of 567.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.515 hours/ns, 1.764 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 | 566.84 | 566.84 | 566.84 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035854 | 0.035854 | 0.035854 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.03 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297250 ave 297250 max 297250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297250 Ave neighs/atom = 74.3125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712484748834, Press = 3.76153071261552 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16094.203 -16094.203 -16245.889 -16245.889 293.44835 293.44835 49004.148 49004.148 -1723.3696 -1723.3696 15000 -16098.447 -16098.447 -16248.919 -16248.919 291.09745 291.09745 48903.936 48903.936 603.18916 603.18916 Loop time of 568.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.818 hours/ns, 1.760 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 | 567.94 | 567.94 | 567.94 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03589 | 0.03589 | 0.03589 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.03 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296114 ave 296114 max 296114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296114 Ave neighs/atom = 74.0285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.683744872575, Press = -3.04749398324184 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16098.447 -16098.447 -16248.919 -16248.919 291.09745 291.09745 48903.936 48903.936 603.18916 603.18916 16000 -16097.708 -16097.708 -16248.555 -16248.555 291.82475 291.82475 48951.574 48951.574 -624.79255 -624.79255 Loop time of 564.044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.679 hours/ns, 1.773 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 | 563.84 | 563.84 | 563.84 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035714 | 0.035714 | 0.035714 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297064 ave 297064 max 297064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297064 Ave neighs/atom = 74.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.670011250131, Press = 0.865215284480046 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16097.708 -16097.708 -16248.555 -16248.555 291.82475 291.82475 48951.574 48951.574 -624.79255 -624.79255 17000 -16095.061 -16095.061 -16247.582 -16247.582 295.06088 295.06088 48901.443 48901.443 911.25228 911.25228 Loop time of 565.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.107 hours/ns, 1.768 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 | 565.38 | 565.38 | 565.38 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035709 | 0.035709 | 0.035709 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 0.03 Other | | 0.01854 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296930 ave 296930 max 296930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296930 Ave neighs/atom = 74.2325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.566055584681, Press = -2.58512350741774 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16095.061 -16095.061 -16247.582 -16247.582 295.06088 295.06088 48901.443 48901.443 911.25228 911.25228 18000 -16090.423 -16090.423 -16242.462 -16242.462 294.12803 294.12803 48975.507 48975.507 -500.44887 -500.44887 Loop time of 563.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.471 hours/ns, 1.775 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 | 563.09 | 563.09 | 563.09 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.03 Other | | 0.01795 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296796 ave 296796 max 296796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296796 Ave neighs/atom = 74.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.67010206398, Press = -0.208485545238824 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16090.423 -16090.423 -16242.462 -16242.462 294.12803 294.12803 48975.507 48975.507 -500.44887 -500.44887 19000 -16096.692 -16096.692 -16249.089 -16249.089 294.82111 294.82111 48913.15 48913.15 371.02095 371.02095 Loop time of 564.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.765 hours/ns, 1.772 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 | 564.14 | 564.14 | 564.14 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035945 | 0.035945 | 0.035945 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1551 | 0.1551 | 0.1551 | 0.0 | 0.03 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295966 ave 295966 max 295966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295966 Ave neighs/atom = 73.9915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74611265326, Press = -0.030438071420744 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16096.692 -16096.692 -16249.089 -16249.089 294.82111 294.82111 48913.15 48913.15 371.02095 371.02095 20000 -16095.825 -16095.825 -16247.593 -16247.593 293.60669 293.60669 48915.34 48915.34 491.72159 491.72159 Loop time of 565.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.067 hours/ns, 1.769 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 | 565.23 | 565.23 | 565.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035913 | 0.035913 | 0.035913 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.03 Other | | 0.01818 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297332 ave 297332 max 297332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297332 Ave neighs/atom = 74.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803365885791, Press = 0.764848185581309 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16095.825 -16095.825 -16247.593 -16247.593 293.60669 293.60669 48915.34 48915.34 491.72159 491.72159 21000 -16091.765 -16091.765 -16242.997 -16242.997 292.56918 292.56918 48938.694 48938.694 448.70349 448.70349 Loop time of 564.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.730 hours/ns, 1.772 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 | 564.02 | 564.02 | 564.02 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03628 | 0.03628 | 0.03628 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 0.03 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297186 ave 297186 max 297186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297186 Ave neighs/atom = 74.2965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819534215999, Press = -3.67238344176331 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16091.765 -16091.765 -16242.997 -16242.997 292.56918 292.56918 48938.694 48938.694 448.70349 448.70349 22000 -16095.985 -16095.985 -16250.725 -16250.725 299.35545 299.35545 48982.114 48982.114 -1704.8844 -1704.8844 Loop time of 564.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.681 hours/ns, 1.773 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 | 563.85 | 563.85 | 563.85 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035602 | 0.035602 | 0.035602 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15337 | 0.15337 | 0.15337 | 0.0 | 0.03 Other | | 0.01795 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296294 ave 296294 max 296294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296294 Ave neighs/atom = 74.0735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.892941973564, Press = -0.238250065106019 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16095.985 -16095.985 -16250.725 -16250.725 299.35545 299.35545 48982.114 48982.114 -1704.8844 -1704.8844 23000 -16097.108 -16097.108 -16247.809 -16247.809 291.54028 291.54028 48882.171 48882.171 1421.6777 1421.6777 Loop time of 563.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.594 hours/ns, 1.774 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 | 563.53 | 563.53 | 563.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035559 | 0.035559 | 0.035559 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.03 Other | | 0.01807 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296944 ave 296944 max 296944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296944 Ave neighs/atom = 74.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925112262445, Press = -0.432896609062568 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16097.108 -16097.108 -16247.809 -16247.809 291.54028 291.54028 48882.171 48882.171 1421.6777 1421.6777 24000 -16092.236 -16092.236 -16245.271 -16245.271 296.05673 296.05673 49022.297 49022.297 -2181.661 -2181.661 Loop time of 565.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.045 hours/ns, 1.769 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 | 565.16 | 565.16 | 565.16 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035638 | 0.035638 | 0.035638 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.03 Other | | 0.01823 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297650 ave 297650 max 297650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297650 Ave neighs/atom = 74.4125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.036055807695, Press = -2.41811561962104 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16092.236 -16092.236 -16245.271 -16245.271 296.05673 296.05673 49022.297 49022.297 -2181.661 -2181.661 25000 -16098.138 -16098.138 -16250.683 -16250.683 295.10892 295.10892 48838.809 48838.809 2340.1562 2340.1562 Loop time of 566.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.372 hours/ns, 1.765 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 | 566.33 | 566.33 | 566.33 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035917 | 0.035917 | 0.035917 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15447 | 0.15447 | 0.15447 | 0.0 | 0.03 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295968 ave 295968 max 295968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295968 Ave neighs/atom = 73.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046969528009, Press = 3.2819239462799 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16098.138 -16098.138 -16250.683 -16250.683 295.10892 295.10892 48838.809 48838.809 2340.1562 2340.1562 26000 -16093.085 -16093.085 -16245.062 -16245.062 294.00981 294.00981 49005.776 49005.776 -1691.62 -1691.62 Loop time of 563.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.610 hours/ns, 1.774 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 | 563.59 | 563.59 | 563.59 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035618 | 0.035618 | 0.035618 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15353 | 0.15353 | 0.15353 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 298016 ave 298016 max 298016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298016 Ave neighs/atom = 74.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.125144938084, Press = -2.62343621725544 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16093.085 -16093.085 -16245.062 -16245.062 294.00981 294.00981 49005.776 49005.776 -1691.62 -1691.62 27000 -16096.719 -16096.719 -16248.644 -16248.644 293.90818 293.90818 48932.773 48932.773 -126.50726 -126.50726 Loop time of 564.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.941 hours/ns, 1.770 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 | 564.78 | 564.78 | 564.78 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035605 | 0.035605 | 0.035605 | 0.0 | 0.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.03 Other | | 0.01793 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296080 ave 296080 max 296080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296080 Ave neighs/atom = 74.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149091201264, Press = 0.257581702672921 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16096.719 -16096.719 -16248.644 -16248.644 293.90818 293.90818 48932.773 48932.773 -126.50726 -126.50726 28000 -16095.349 -16095.349 -16247.014 -16247.014 293.40619 293.40619 48936.74 48936.74 15.824559 15.824559 Loop time of 565.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.002 hours/ns, 1.769 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 | 565 | 565 | 565 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296640 ave 296640 max 296640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296640 Ave neighs/atom = 74.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15359528569, Press = -1.10418446822882 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16095.349 -16095.349 -16247.014 -16247.014 293.40619 293.40619 48936.74 48936.74 15.824559 15.824559 29000 -16097.812 -16097.812 -16249.733 -16249.733 293.90071 293.90071 48909.85 48909.85 425.94332 425.94332 Loop time of 567.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.735 hours/ns, 1.761 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 | 567.64 | 567.64 | 567.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035909 | 0.035909 | 0.035909 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.03 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296856 ave 296856 max 296856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296856 Ave neighs/atom = 74.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122629489472, Press = 0.812181799945224 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16097.812 -16097.812 -16249.733 -16249.733 293.90071 293.90071 48909.85 48909.85 425.94332 425.94332 30000 -16096.116 -16096.116 -16248.241 -16248.241 294.29634 294.29634 48909.67 48909.67 701.19251 701.19251 Loop time of 564.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.931 hours/ns, 1.770 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 | 564.74 | 564.74 | 564.74 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035822 | 0.035822 | 0.035822 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297400 ave 297400 max 297400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297400 Ave neighs/atom = 74.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048493908279, Press = -3.83439696774605 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16096.116 -16096.116 -16248.241 -16248.241 294.29634 294.29634 48909.67 48909.67 701.19251 701.19251 31000 -16094.333 -16094.333 -16247.243 -16247.243 295.8154 295.8154 48982.378 48982.378 -1307.6399 -1307.6399 Loop time of 565.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.146 hours/ns, 1.768 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 | 565.52 | 565.52 | 565.52 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035833 | 0.035833 | 0.035833 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15428 | 0.15428 | 0.15428 | 0.0 | 0.03 Other | | 0.01966 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297424 ave 297424 max 297424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297424 Ave neighs/atom = 74.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.093637625665, Press = 0.622301604111674 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16094.333 -16094.333 -16247.243 -16247.243 295.8154 295.8154 48982.378 48982.378 -1307.6399 -1307.6399 32000 -16098.918 -16098.918 -16249.613 -16249.613 291.5303 291.5303 48934.168 48934.168 -315.02773 -315.02773 Loop time of 565.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.192 hours/ns, 1.767 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 | 565.68 | 565.68 | 565.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035873 | 0.035873 | 0.035873 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1556 | 0.1556 | 0.1556 | 0.0 | 0.03 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296452 ave 296452 max 296452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296452 Ave neighs/atom = 74.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048814469097, Press = -1.0776316860046 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16098.918 -16098.918 -16249.613 -16249.613 291.5303 291.5303 48934.168 48934.168 -315.02773 -315.02773 33000 -16092.96 -16092.96 -16244.379 -16244.379 292.9295 292.9295 48940.512 48940.512 320.3315 320.3315 Loop time of 525.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.067 hours/ns, 1.902 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 | 525.64 | 525.64 | 525.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034887 | 0.034887 | 0.034887 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15047 | 0.15047 | 0.15047 | 0.0 | 0.03 Other | | 0.01751 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296928 ave 296928 max 296928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296928 Ave neighs/atom = 74.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.035783790489, Press = 0.466166356823689 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16092.96 -16092.96 -16244.379 -16244.379 292.9295 292.9295 48940.512 48940.512 320.3315 320.3315 34000 -16099.152 -16099.152 -16248.908 -16248.908 289.71464 289.71464 48882 48882 1250.0477 1250.0477 Loop time of 529.261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.017 hours/ns, 1.889 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 | 529.06 | 529.06 | 529.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034982 | 0.034982 | 0.034982 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.03 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296946 ave 296946 max 296946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296946 Ave neighs/atom = 74.2365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.017687370944, Press = -1.10009336088377 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16099.152 -16099.152 -16248.908 -16248.908 289.71464 289.71464 48882 48882 1250.0477 1250.0477 35000 -16094.724 -16094.724 -16247.359 -16247.359 295.28432 295.28432 48996.839 48996.839 -1742.1209 -1742.1209 Loop time of 521.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.863 hours/ns, 1.918 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 | 521.31 | 521.31 | 521.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036292 | 0.036292 | 0.036292 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.03 Other | | 0.01745 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297498 ave 297498 max 297498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297498 Ave neighs/atom = 74.3745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028216775007, Press = -0.459762257122943 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16094.724 -16094.724 -16247.359 -16247.359 295.28432 295.28432 48996.839 48996.839 -1742.1209 -1742.1209 36000 -16096.358 -16096.358 -16248.67 -16248.67 294.65945 294.65945 48850.168 48850.168 2287.8989 2287.8989 Loop time of 525.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.840 hours/ns, 1.905 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 | 524.82 | 524.82 | 524.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03478 | 0.03478 | 0.03478 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.03 Other | | 0.01749 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296802 ave 296802 max 296802 mimin Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295578 Ave neighs/atom = 73.8945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.08708283918, Press = 0.900271634453763 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16076.509 -16076.509 -16237.353 -16237.353 311.16437 311.16437 49005.357 49005.357 -384.54366 -384.54366 37000 -16073.383 -16073.383 -16234.297 -16234.297 311.29923 311.29923 49089.022 49089.022 -2277.906 -2277.906 Loop time of 524.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.798 hours/ns, 1.905 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 | 524.67 | 524.67 | 524.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035245 | 0.035245 | 0.035245 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.03 Other | | 0.01753 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295640 ave 295640 max 295640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295640 Ave neighs/atom = 73.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.11314014526, Press = -4.2211797715177 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16073.383 -16073.383 -16234.297 -16234.297 311.29923 311.29923 49089.022 49089.022 -2277.906 -2277.906 38000 -16076.475 -16076.475 -16237.514 -16237.514 311.53965 311.53965 48904.85 48904.85 2412.053 2412.053 Loop time of 483.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 134.405 hours/ns, 2.067 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 | 483.66 | 483.66 | 483.66 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034121 | 0.034121 | 0.034121 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1453 | 0.1453 | 0.1453 | 0.0 | 0.03 Other | | 0.01683 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294828 ave 294828 max 294828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294828 Ave neighs/atom = 73.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.120748463946, Press = -0.419688532000441 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16076.475 -16076.475 -16237.514 -16237.514 311.53965 311.53965 48904.85 48904.85 2412.053 2412.053 39000 -16074.502 -16074.502 -16237.767 -16237.767 315.8462 315.8462 49028.101 49028.101 -1052.6856 -1052.6856 Loop time of 446.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 124.022 hours/ns, 2.240 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 | 446.29 | 446.29 | 446.29 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032795 | 0.032795 | 0.032795 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14066 | 0.14066 | 0.14066 | 0.0 | 0.03 Other | | 0.01636 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296510 ave 296510 max 296510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296510 Ave neighs/atom = 74.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.129151146696, Press = 0.634186284452736 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16074.502 -16074.502 -16237.767 -16237.767 315.8462 315.8462 49028.101 49028.101 -1052.6856 -1052.6856 40000 -16069.836 -16069.836 -16236.635 -16236.635 322.68385 322.68385 49036.383 49036.383 -1060.5317 -1060.5317 Loop time of 445.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.701 hours/ns, 2.246 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 | 445.13 | 445.13 | 445.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033005 | 0.033005 | 0.033005 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14059 | 0.14059 | 0.14059 | 0.0 | 0.03 Other | | 0.01642 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295460 ave 295460 max 295460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295460 Ave neighs/atom = 73.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163543219897, Press = -1.8186895438962 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16069.836 -16069.836 -16236.635 -16236.635 322.68385 322.68385 49036.383 49036.383 -1060.5317 -1060.5317 41000 -16076.562 -16076.562 -16234.639 -16234.639 305.81089 305.81089 48965.611 48965.611 996.99959 996.99959 Loop time of 446.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.084 hours/ns, 2.239 timesteps/s 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.51 | 446.51 | 446.51 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032994 | 0.032994 | 0.032994 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14084 | 0.14084 | 0.14084 | 0.0 | 0.03 Other | | 0.01628 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295208 ave 295208 max 295208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295208 Ave neighs/atom = 73.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.208032504887, Press = 0.393900753213543 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16076.562 -16076.562 -16234.639 -16234.639 305.81089 305.81089 48965.611 48965.611 996.99959 996.99959 42000 -16071.38 -16071.38 -16232.4 -16232.4 311.50382 311.50382 49023.841 49023.841 -202.31177 -202.31177 Loop time of 447.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.392 hours/ns, 2.233 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 | 447.62 | 447.62 | 447.62 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033071 | 0.033071 | 0.033071 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.03 Other | | 0.01634 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295330 ave 295330 max 295330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295330 Ave neighs/atom = 73.8325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.241475428788, Press = -0.92711219032631 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16071.38 -16071.38 -16232.4 -16232.4 311.50382 311.50382 49023.841 49023.841 -202.31177 -202.31177 43000 -16082.97 -16082.97 -16238.574 -16238.574 301.0252 301.0252 48988.449 48988.449 -235.04519 -235.04519 Loop time of 441.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.196 ns/day, 122.730 hours/ns, 2.263 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 | 441.64 | 441.64 | 441.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032915 | 0.032915 | 0.032915 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14021 | 0.14021 | 0.14021 | 0.0 | 0.03 Other | | 0.01639 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295264 ave 295264 max 295264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295264 Ave neighs/atom = 73.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.157874519852, Press = -0.221757276294488 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16082.97 -16082.97 -16238.574 -16238.574 301.0252 301.0252 48988.449 48988.449 -235.04519 -235.04519 44000 -16074.424 -16074.424 -16235.207 -16235.207 311.04457 311.04457 49002.875 49002.875 44.004994 44.004994 Loop time of 443.385 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.162 hours/ns, 2.255 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 | 443.2 | 443.2 | 443.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032681 | 0.032681 | 0.032681 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13925 | 0.13925 | 0.13925 | 0.0 | 0.03 Other | | 0.01626 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295716 ave 295716 max 295716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295716 Ave neighs/atom = 73.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.154920406471, Press = -0.7693044615744 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16074.424 -16074.424 -16235.207 -16235.207 311.04457 311.04457 49002.875 49002.875 44.004994 44.004994 45000 -16077.356 -16077.356 -16238.797 -16238.797 312.31827 312.31827 48981.138 48981.138 91.185876 91.185876 Loop time of 442.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 122.869 hours/ns, 2.261 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 | 442.14 | 442.14 | 442.14 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032867 | 0.032867 | 0.032867 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.1403 | 0.1403 | 0.1403 | 0.0 | 0.03 Other | | 0.01639 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295698 ave 295698 max 295698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295698 Ave neighs/atom = 73.9245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163220177204, Press = -0.657842921323348 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16077.356 -16077.356 -16238.797 -16238.797 312.31827 312.31827 48981.138 48981.138 91.185876 91.185876 46000 -16074.839 -16074.839 -16236.787 -16236.787 313.29991 313.29991 48977.098 48977.098 521.74632 521.74632 Loop time of 440.326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.196 ns/day, 122.313 hours/ns, 2.271 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 | 440.14 | 440.14 | 440.14 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032576 | 0.032576 | 0.032576 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13946 | 0.13946 | 0.13946 | 0.0 | 0.03 Other | | 0.01624 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295866 ave 295866 max 295866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295866 Ave neighs/atom = 73.9665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176477352546, Press = -0.254620535771583 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16074.839 -16074.839 -16236.787 -16236.787 313.29991 313.29991 48977.098 48977.098 521.74632 521.74632 47000 -16074.105 -16074.105 -16235.812 -16235.812 312.83438 312.83438 49032.997 49032.997 -1043.149 -1043.149 Loop time of 409.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.818 hours/ns, 2.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.56 | 409.56 | 409.56 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031627 | 0.031627 | 0.031627 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13621 | 0.13621 | 0.13621 | 0.0 | 0.03 Other | | 0.01579 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295882 ave 295882 max 295882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295882 Ave neighs/atom = 73.9705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.138679830283, Press = -0.23981816137431 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16074.105 -16074.105 -16235.812 -16235.812 312.83438 312.83438 49032.997 49032.997 -1043.149 -1043.149 48000 -16076.699 -16076.699 -16239.172 -16239.172 314.31653 314.31653 49003.666 49003.666 -658.13863 -658.13863 Loop time of 414.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.246 hours/ns, 2.410 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 | 414.7 | 414.7 | 414.7 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032092 | 0.032092 | 0.032092 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13638 | 0.13638 | 0.13638 | 0.0 | 0.03 Other | | 0.01595 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295336 ave 295336 max 295336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295336 Ave neighs/atom = 73.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113564502498, Press = -1.53583273950511 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16076.699 -16076.699 -16239.172 -16239.172 314.31653 314.31653 49003.666 49003.666 -658.13863 -658.13863 49000 -16075.905 -16075.905 -16237.33 -16237.33 312.28615 312.28615 48919.151 48919.151 2024.6231 2024.6231 Loop time of 394.755 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.654 hours/ns, 2.533 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 | 394.58 | 394.58 | 394.58 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03114 | 0.03114 | 0.03114 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.03 Other | | 0.01533 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295642 ave 295642 max 295642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295642 Ave neighs/atom = 73.9105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081466675558, Press = 0.706262700486493 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16075.905 -16075.905 -16237.33 -16237.33 312.28615 312.28615 48919.151 48919.151 2024.6231 2024.6231 50000 -16073.021 -16073.021 -16234.97 -16234.97 313.3013 313.3013 49050.161 49050.161 -1335.7027 -1335.7027 Loop time of 398.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.217 ns/day, 110.678 hours/ns, 2.510 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.26 | 398.26 | 398.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031216 | 0.031216 | 0.031216 | 0.0 | 0.01 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.03 Other | | 0.01551 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 296086 ave 296086 max 296086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296086 Ave neighs/atom = 74.0215 Neighbor list builds = 0 Dangerous builds = 0 48996.9659611964 LAMMPS calculation completed