LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.65675 5.65675 5.65675 Created orthogonal box = (0 0 0) to (56.5675 56.5675 56.5675) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000602961 secs Initial system volume: 181009.067255597 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 = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1 pair build: full/bin/ghost stencil: full/ghost/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) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30481.015 -30481.015 -30804.797 -30804.797 313.15 313.15 181009.07 181009.07 1910.6258 1910.6258 1000 -30124.538 -30124.538 -30459.773 -30459.773 324.22667 324.22667 182692.15 182692.15 -774.01259 -774.01259 Loop time of 62.0549 on 1 procs for 1000 steps with 8000 atoms Performance: 1.392 ns/day, 17.237 hours/ns, 16.115 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 | 61.262 | 61.262 | 61.262 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045284 | 0.045284 | 0.045284 | 0.0 | 0.07 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.65261 | 0.65261 | 0.65261 | 0.0 | 1.05 Other | | 0.09527 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30124.538 -30124.538 -30459.773 -30459.773 324.22667 324.22667 182692.15 182692.15 -774.01259 -774.01259 2000 -30161.247 -30161.247 -30487.209 -30487.209 315.25853 315.25853 182312.23 182312.23 448.58971 448.58971 Loop time of 65.5147 on 1 procs for 1000 steps with 8000 atoms Performance: 1.319 ns/day, 18.199 hours/ns, 15.264 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.614 | 64.614 | 64.614 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.64249 | 0.64249 | 0.64249 | 0.0 | 0.98 Other | | 0.1306 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30161.247 -30161.247 -30487.209 -30487.209 315.25853 315.25853 182312.23 182312.23 448.58971 448.58971 3000 -30143.755 -30143.755 -30466.403 -30466.403 312.05262 312.05262 182517.93 182517.93 -154.55939 -154.55939 Loop time of 63.278 on 1 procs for 1000 steps with 8000 atoms Performance: 1.365 ns/day, 17.577 hours/ns, 15.803 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 | 62.575 | 62.575 | 62.575 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086088 | 0.086088 | 0.086088 | 0.0 | 0.14 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.54106 | 0.54106 | 0.54106 | 0.0 | 0.86 Other | | 0.07597 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30143.755 -30143.755 -30466.403 -30466.403 312.05262 312.05262 182517.93 182517.93 -154.55939 -154.55939 4000 -30154.445 -30154.445 -30470.482 -30470.482 305.65962 305.65962 182445.49 182445.49 -26.739543 -26.739543 Loop time of 65.3345 on 1 procs for 1000 steps with 8000 atoms Performance: 1.322 ns/day, 18.148 hours/ns, 15.306 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.615 | 64.615 | 64.615 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066581 | 0.066581 | 0.066581 | 0.0 | 0.10 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.59733 | 0.59733 | 0.59733 | 0.0 | 0.91 Other | | 0.05567 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 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) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30154.445 -30154.445 -30470.482 -30470.482 305.65962 305.65962 182445.49 182445.49 -26.739543 -26.739543 5000 -30147.659 -30147.659 -30481.952 -30481.952 323.31521 323.31521 182436.68 182436.68 206.27767 206.27767 Loop time of 71.9624 on 1 procs for 1000 steps with 8000 atoms Performance: 1.201 ns/day, 19.990 hours/ns, 13.896 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.082 | 71.082 | 71.082 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093971 | 0.093971 | 0.093971 | 0.0 | 0.13 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.71131 | 0.71131 | 0.71131 | 0.0 | 0.99 Other | | 0.07546 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 317.081084284434, Press = 255.012633504953 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30147.659 -30147.659 -30481.952 -30481.952 323.31521 323.31521 182436.68 182436.68 206.27767 206.27767 6000 -30149.095 -30149.095 -30475.016 -30475.016 315.21877 315.21877 182560.38 182560.38 -434.91758 -434.91758 Loop time of 77.2485 on 1 procs for 1000 steps with 8000 atoms Performance: 1.118 ns/day, 21.458 hours/ns, 12.945 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.28 | 76.28 | 76.28 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065653 | 0.065653 | 0.065653 | 0.0 | 0.08 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.81724 | 0.81724 | 0.81724 | 0.0 | 1.06 Other | | 0.08594 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.085547618177, Press = -9.73427640303831 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30149.095 -30149.095 -30475.016 -30475.016 315.21877 315.21877 182560.38 182560.38 -434.91758 -434.91758 7000 -30150.963 -30150.963 -30476.518 -30476.518 314.86536 314.86536 182205.76 182205.76 936.59666 936.59666 Loop time of 77.2572 on 1 procs for 1000 steps with 8000 atoms Performance: 1.118 ns/day, 21.460 hours/ns, 12.944 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.254 | 76.254 | 76.254 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064948 | 0.064948 | 0.064948 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.90269 | 0.90269 | 0.90269 | 0.0 | 1.17 Other | | 0.03535 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334390304092, Press = 11.0821493982917 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30150.963 -30150.963 -30476.518 -30476.518 314.86536 314.86536 182205.76 182205.76 936.59666 936.59666 8000 -30145.968 -30145.968 -30471.903 -30471.903 315.23272 315.23272 182574.63 182574.63 -473.4199 -473.4199 Loop time of 72.0904 on 1 procs for 1000 steps with 8000 atoms Performance: 1.198 ns/day, 20.025 hours/ns, 13.871 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.185 | 71.185 | 71.185 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085519 | 0.085519 | 0.085519 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.72451 | 0.72451 | 0.72451 | 0.0 | 1.01 Other | | 0.0954 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.177872833548, Press = 4.50728437459291 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30145.968 -30145.968 -30471.903 -30471.903 315.23272 315.23272 182574.63 182574.63 -473.4199 -473.4199 9000 -30154.306 -30154.306 -30475.907 -30475.907 311.0412 311.0412 182359.78 182359.78 318.42624 318.42624 Loop time of 68.3809 on 1 procs for 1000 steps with 8000 atoms Performance: 1.264 ns/day, 18.995 hours/ns, 14.624 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.715 | 67.715 | 67.715 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065497 | 0.065497 | 0.065497 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.54382 | 0.54382 | 0.54382 | 0.0 | 0.80 Other | | 0.05618 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.186329667847, Press = 1.51138339407937 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30154.306 -30154.306 -30475.907 -30475.907 311.0412 311.0412 182359.78 182359.78 318.42624 318.42624 10000 -30148.475 -30148.475 -30474.102 -30474.102 314.93445 314.93445 182555.39 182555.39 -373.44462 -373.44462 Loop time of 66.1148 on 1 procs for 1000 steps with 8000 atoms Performance: 1.307 ns/day, 18.365 hours/ns, 15.125 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.343 | 65.343 | 65.343 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10467 | 0.10467 | 0.10467 | 0.0 | 0.16 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.59209 | 0.59209 | 0.59209 | 0.0 | 0.90 Other | | 0.07462 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.17674030636, Press = 4.03847060100018 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -30148.475 -30148.475 -30474.102 -30474.102 314.93445 314.93445 182555.39 182555.39 -373.44462 -373.44462 11000 -30150.428 -30150.428 -30466.214 -30466.214 305.41564 305.41564 182459.71 182459.71 -40.623582 -40.623582 Loop time of 65.8362 on 1 procs for 1000 steps with 8000 atoms Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.928 | 64.928 | 64.928 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16473 | 0.16473 | 0.16473 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.66779 | 0.66779 | 0.66779 | 0.0 | 1.01 Other | | 0.0753 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 27.9997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.318173045366, Press = -0.264068249084762 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -30150.428 -30150.428 -30466.214 -30466.214 305.41564 305.41564 182459.71 182459.71 -40.623582 -40.623582 12000 -30143.481 -30143.481 -30477.676 -30477.676 323.22102 323.22102 182245.01 182245.01 860.08741 860.08741 Loop time of 63.647 on 1 procs for 1000 steps with 8000 atoms Performance: 1.357 ns/day, 17.680 hours/ns, 15.712 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.002 | 63.002 | 63.002 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065731 | 0.065731 | 0.065731 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.54362 | 0.54362 | 0.54362 | 0.0 | 0.85 Other | | 0.03573 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391382802692, Press = 5.99508459402601 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -30143.481 -30143.481 -30477.676 -30477.676 323.22102 323.22102 182245.01 182245.01 860.08741 860.08741 13000 -30154.91 -30154.91 -30474.303 -30474.303 308.90549 308.90549 182622.17 182622.17 -704.51486 -704.51486 Loop time of 64.6093 on 1 procs for 1000 steps with 8000 atoms Performance: 1.337 ns/day, 17.947 hours/ns, 15.478 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.816 | 63.816 | 63.816 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085688 | 0.085688 | 0.085688 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.65088 | 0.65088 | 0.65088 | 0.0 | 1.01 Other | | 0.05648 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.32366659981, Press = 0.282632481334816 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -30154.91 -30154.91 -30474.303 -30474.303 308.90549 308.90549 182622.17 182622.17 -704.51486 -704.51486 14000 -30154.211 -30154.211 -30469.372 -30469.372 304.81232 304.81232 182242.09 182242.09 810.85886 810.85886 Loop time of 63.5684 on 1 procs for 1000 steps with 8000 atoms Performance: 1.359 ns/day, 17.658 hours/ns, 15.731 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.82 | 62.82 | 62.82 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056709 | 0.056709 | 0.056709 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.65529 | 0.65529 | 0.65529 | 0.0 | 1.03 Other | | 0.03682 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.330789860865, Press = 1.28029498144672 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Presv_P_metal 14000 -30191.34 -30191.34 -30489.308 -30489.308 288.1838 288.1838 182398.75 182398.75 -101.71133 -101.71133 15000 -30198.091 -30198.091 -30494.618 -30494.618 286.79022 286.79022 182223.49 182223.49 488.92951 488.92951 Loop time of 63.3832 on 1 procs for 1000 steps with 8000 atoms Performance: 1.363 ns/day, 17.606 hours/ns, 15.777 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.62 | 62.62 | 62.62 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10316 | 0.10316 | 0.10316 | 0.0 | 0.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.60396 | 0.60396 | 0.60396 | 0.0 | 0.95 Other | | 0.05627 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.316745781782, Press = 0.339498194634642 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -30198.091 -30198.091 -30494.618 -30494.618 286.79022 286.79022 182223.49 182223.49 488.92951 488.92951 16000 -30182.333 -30182.333 -30494.372 -30494.372 301.79268 301.79268 182417.6 182417.6 -68.259539 -68.259539 Loop time of 63.9359 on 1 procs for 1000 steps with 8000 atoms Performance: 1.351 ns/day, 17.760 hours/ns, 15.641 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.103 | 63.103 | 63.103 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086955 | 0.086955 | 0.086955 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68918 | 0.68918 | 0.68918 | 0.0 | 1.08 Other | | 0.0565 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.327405541932, Press = 0.250719374872377 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -30182.333 -30182.333 -30494.372 -30494.372 301.79268 301.79268 182417.6 182417.6 -68.259539 -68.259539 17000 -30192.536 -30192.536 -30495.386 -30495.386 292.90491 292.90491 182277.75 182277.75 298.73195 298.73195 Loop time of 62.8293 on 1 procs for 1000 steps with 8000 atoms Performance: 1.375 ns/day, 17.453 hours/ns, 15.916 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.035 | 62.035 | 62.035 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067873 | 0.067873 | 0.067873 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.6484 | 0.6484 | 0.6484 | 0.0 | 1.03 Other | | 0.07762 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446929601276, Press = 1.58814754408502 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -30192.536 -30192.536 -30495.386 -30495.386 292.90491 292.90491 182277.75 182277.75 298.73195 298.73195 18000 -30196.277 -30196.277 -30503.741 -30503.741 297.36776 297.36776 182377.26 182377.26 -144.22204 -144.22204 Loop time of 57.421 on 1 procs for 1000 steps with 8000 atoms Performance: 1.505 ns/day, 15.950 hours/ns, 17.415 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.693 | 56.693 | 56.693 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12715 | 0.12715 | 0.12715 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52364 | 0.52364 | 0.52364 | 0.0 | 0.91 Other | | 0.07696 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366864605259, Press = -2.19011761535802 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -30196.277 -30196.277 -30503.741 -30503.741 297.36776 297.36776 182377.26 182377.26 -144.22204 -144.22204 19000 -30197.477 -30197.477 -30493.4 -30493.4 286.20544 286.20544 182478.25 182478.25 -535.76474 -535.76474 Loop time of 56.3022 on 1 procs for 1000 steps with 8000 atoms Performance: 1.535 ns/day, 15.640 hours/ns, 17.761 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.614 | 55.614 | 55.614 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06733 | 0.06733 | 0.06733 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54497 | 0.54497 | 0.54497 | 0.0 | 0.97 Other | | 0.07633 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.352728499906, Press = 1.20483448464745 Setting up V Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -30279.241 -30279.241 -30538.298 -30538.298 250.55021 250.55021 182167.93 182167.93 64.272157 64.272157 20000 -30269.947 -30269.947 -30532.027 -30532.027 253.47325 253.47325 182325.92 182325.92 -521.42546 -521.42546 Loop time of 56.6913 on 1 procs for 1000 steps with 8000 atoms Performance: 1.524 ns/day, 15.748 hours/ns, 17.639 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.039 | 56.039 | 56.039 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068769 | 0.068769 | 0.068769 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.54616 | 0.54616 | 0.54616 | 0.0 | 0.96 Other | | 0.03733 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.146144820535, Press = 1.2996224737967 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -30269.947 -30269.947 -30532.027 -30532.027 253.47325 253.47325 182325.92 182325.92 -521.42546 -521.42546 21000 -30277.228 -30277.228 -30539.091 -30539.091 253.26399 253.26399 182236.6 182236.6 -252.13113 -252.13113 Loop time of 52.976 on 1 procs for 1000 steps with 8000 atoms Performance: 1.631 ns/day, 14.716 hours/ns, 18.876 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.329 | 52.329 | 52.329 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087612 | 0.087612 | 0.087612 | 0.0 | 0.17 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52191 | 0.52191 | 0.52191 | 0.0 | 0.99 Other | | 0.03696 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.182341496908, Press = 0.450205028519057 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -30277.228 -30277.228 -30539.091 -30539.091 253.26399 253.26399 182236.6 182236.6 -252.13113 -252.13113 22000 -30278.102 -30278.102 -30537.946 -30537.946 251.31123 251.31123 182227.22 182227.22 -241.01155 -241.01155 Loop time of 53.0887 on 1 procs for 1000 steps with 8000 atoms Performance: 1.627 ns/day, 14.747 hours/ns, 18.836 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.51 | 52.51 | 52.51 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047805 | 0.047805 | 0.047805 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49324 | 0.49324 | 0.49324 | 0.0 | 0.93 Other | | 0.03742 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166087063662, Press = 0.356320385409386 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.625 | 4.625 | 4.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -30278.102 -30278.102 -30537.946 -30537.946 251.31123 251.31123 182227.22 182227.22 -241.01155 -241.01155 23000 -30272.479 -30272.479 -30536.209 -30536.209 255.07034 255.07034 182216.07 182216.07 -113.50488 -113.50488 Loop time of 55.9538 on 1 procs for 1000 steps with 8000 atoms Performance: 1.544 ns/day, 15.543 hours/ns, 17.872 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 | 55.192 | 55.192 | 55.192 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.21 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.52503 | 0.52503 | 0.52503 | 0.0 | 0.94 Other | | 0.118 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 182174.117675215 LAMMPS calculation completed