LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.81478 2.81478 2.81478 Created orthogonal box = (0 0 0) to (28.1478 28.1478 28.1478) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000325918 secs Initial system volume: 22301.4336151575 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8158.8184 -8158.8184 -8244.9014 -8244.9014 333.15 333.15 22301.434 22301.434 4122.8212 4122.8212 1000 -8086.3762 -8086.3762 -8172.3162 -8172.3162 332.59655 332.59655 22476.022 22476.022 2187.5348 2187.5348 Loop time of 23.2047 on 1 procs for 1000 steps with 2000 atoms Performance: 3.723 ns/day, 6.446 hours/ns, 43.095 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.802 | 22.802 | 22.802 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061254 | 0.061254 | 0.061254 | 0.0 | 0.26 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.30597 | 0.30597 | 0.30597 | 0.0 | 1.32 Other | | 0.0356 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8086.3762 -8086.3762 -8172.3162 -8172.3162 332.59655 332.59655 22476.022 22476.022 2187.5348 2187.5348 2000 -8077.9672 -8077.9672 -8165.0496 -8165.0496 337.01768 337.01768 22485.35 22485.35 3840.504 3840.504 Loop time of 23.7877 on 1 procs for 1000 steps with 2000 atoms Performance: 3.632 ns/day, 6.608 hours/ns, 42.038 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.546 | 23.546 | 23.546 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088557 | 0.088557 | 0.088557 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.54 Other | | 0.02371 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332870 ave 332870 max 332870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332870 Ave neighs/atom = 166.435 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8118.3965 -8118.3965 -8187.0481 -8187.0481 265.68868 265.68868 22430.958 22430.958 392.18438 392.18438 3000 -8124.2917 -8124.2917 -8186.9131 -8186.9131 242.35129 242.35129 22472.014 22472.014 -3590.7886 -3590.7886 Loop time of 23.4469 on 1 procs for 1000 steps with 2000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.650 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 | 23.039 | 23.039 | 23.039 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21198 | 0.21198 | 0.21198 | 0.0 | 0.90 Other | | 0.07498 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334426 ave 334426 max 334426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334426 Ave neighs/atom = 167.213 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8124.2917 -8124.2917 -8186.9131 -8186.9131 242.35129 242.35129 22472.014 22472.014 -3590.7886 -3590.7886 4000 -8121.2901 -8121.2901 -8185.8044 -8185.8044 249.67698 249.67698 22440.866 22440.866 -638.66018 -638.66018 Loop time of 24.2157 on 1 procs for 1000 steps with 2000 atoms Performance: 3.568 ns/day, 6.727 hours/ns, 41.295 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.905 | 23.905 | 23.905 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06142 | 0.06142 | 0.06142 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19262 | 0.19262 | 0.19262 | 0.0 | 0.80 Other | | 0.05678 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333942 ave 333942 max 333942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333942 Ave neighs/atom = 166.971 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8121.2901 -8121.2901 -8185.8044 -8185.8044 249.67698 249.67698 22440.866 22440.866 -638.66018 -638.66018 5000 -8119.6833 -8119.6833 -8185.8693 -8185.8693 256.14682 256.14682 22415.816 22415.816 1980.3847 1980.3847 Loop time of 23.2511 on 1 procs for 1000 steps with 2000 atoms Performance: 3.716 ns/day, 6.459 hours/ns, 43.009 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 | 23.046 | 23.046 | 23.046 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060276 | 0.060276 | 0.060276 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10975 | 0.10975 | 0.10975 | 0.0 | 0.47 Other | | 0.03525 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334320 ave 334320 max 334320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334320 Ave neighs/atom = 167.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.458181711331, Press = -199.777161610129 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8119.6833 -8119.6833 -8185.8693 -8185.8693 256.14682 256.14682 22415.816 22415.816 1980.3847 1980.3847 6000 -8122.0455 -8122.0455 -8187.0604 -8187.0604 251.6145 251.6145 22435.852 22435.852 -339.00244 -339.00244 Loop time of 23.2534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.716 ns/day, 6.459 hours/ns, 43.004 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 | 22.94 | 22.94 | 22.94 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061768 | 0.061768 | 0.061768 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2362 | 0.2362 | 0.2362 | 0.0 | 1.02 Other | | 0.01526 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334256 ave 334256 max 334256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334256 Ave neighs/atom = 167.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.476219377728, Press = -22.2341816782672 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8122.0455 -8122.0455 -8187.0604 -8187.0604 251.6145 251.6145 22435.852 22435.852 -339.00244 -339.00244 7000 -8123.2074 -8123.2074 -8188.9609 -8188.9609 254.47284 254.47284 22445.265 22445.265 -1466.7365 -1466.7365 Loop time of 23.942 on 1 procs for 1000 steps with 2000 atoms Performance: 3.609 ns/day, 6.651 hours/ns, 41.768 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.689 | 23.689 | 23.689 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080344 | 0.080344 | 0.080344 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13677 | 0.13677 | 0.13677 | 0.0 | 0.57 Other | | 0.03571 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332696 ave 332696 max 332696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332696 Ave neighs/atom = 166.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.621092968398, Press = 43.7633662870139 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8078.8875 -8078.8875 -8166.5 -8166.5 339.06937 339.06937 22514.364 22514.364 395.47485 395.47485 8000 -8080.1548 -8080.1548 -8165.9994 -8165.9994 332.22749 332.22749 22496.968 22496.968 1891.9869 1891.9869 Loop time of 23.609 on 1 procs for 1000 steps with 2000 atoms Performance: 3.660 ns/day, 6.558 hours/ns, 42.357 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.294 | 23.294 | 23.294 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080751 | 0.080751 | 0.080751 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17741 | 0.17741 | 0.17741 | 0.0 | 0.75 Other | | 0.05707 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332504 ave 332504 max 332504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332504 Ave neighs/atom = 166.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.809190267992, Press = -5.47899773271905 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8080.1548 -8080.1548 -8165.9994 -8165.9994 332.22749 332.22749 22496.968 22496.968 1891.9869 1891.9869 9000 -8083.484 -8083.484 -8168.3803 -8168.3803 328.55755 328.55755 22497.378 22497.378 1722.044 1722.044 Loop time of 23.8698 on 1 procs for 1000 steps with 2000 atoms Performance: 3.620 ns/day, 6.631 hours/ns, 41.894 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.58 | 23.58 | 23.58 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099444 | 0.099444 | 0.099444 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.65 Other | | 0.0355 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332524 ave 332524 max 332524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332524 Ave neighs/atom = 166.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.997755825243, Press = -9.18822801237626 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8083.484 -8083.484 -8168.3803 -8168.3803 328.55755 328.55755 22497.378 22497.378 1722.044 1722.044 10000 -8084.5157 -8084.5157 -8170.4691 -8170.4691 332.6487 332.6487 22488.359 22488.359 1590.9796 1590.9796 Loop time of 23.1819 on 1 procs for 1000 steps with 2000 atoms Performance: 3.727 ns/day, 6.439 hours/ns, 43.137 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.893 | 22.893 | 22.893 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099398 | 0.099398 | 0.099398 | 0.0 | 0.43 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.67 Other | | 0.03523 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332914 ave 332914 max 332914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332914 Ave neighs/atom = 166.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.808360775835, Press = 8.3786855438437 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8084.5157 -8084.5157 -8170.4691 -8170.4691 332.6487 332.6487 22488.359 22488.359 1590.9796 1590.9796 11000 -8082.7543 -8082.7543 -8169.7032 -8169.7032 336.50098 336.50098 22493.886 22493.886 1599.2179 1599.2179 Loop time of 22.9411 on 1 procs for 1000 steps with 2000 atoms Performance: 3.766 ns/day, 6.373 hours/ns, 43.590 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 | 22.662 | 22.662 | 22.662 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039534 | 0.039534 | 0.039534 | 0.0 | 0.17 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.22405 | 0.22405 | 0.22405 | 0.0 | 0.98 Other | | 0.01559 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332894 ave 332894 max 332894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332894 Ave neighs/atom = 166.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24145364835, Press = -1.67826685898997 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8082.7543 -8082.7543 -8169.7032 -8169.7032 336.50098 336.50098 22493.886 22493.886 1599.2179 1599.2179 12000 -8081.6579 -8081.6579 -8168.6468 -8168.6468 336.65604 336.65604 22477.926 22477.926 2678.0752 2678.0752 Loop time of 23.3473 on 1 procs for 1000 steps with 2000 atoms Performance: 3.701 ns/day, 6.485 hours/ns, 42.831 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.016 | 23.016 | 23.016 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079801 | 0.079801 | 0.079801 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21534 | 0.21534 | 0.21534 | 0.0 | 0.92 Other | | 0.03574 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332886 ave 332886 max 332886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332886 Ave neighs/atom = 166.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.359817867284, Press = -0.110941099215356 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8081.6579 -8081.6579 -8168.6468 -8168.6468 336.65604 336.65604 22477.926 22477.926 2678.0752 2678.0752 13000 -8081.7637 -8081.7637 -8167.8724 -8167.8724 333.24959 333.24959 22510.784 22510.784 -150.94522 -150.94522 Loop time of 23.225 on 1 procs for 1000 steps with 2000 atoms Performance: 3.720 ns/day, 6.451 hours/ns, 43.057 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 | 22.972 | 22.972 | 22.972 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059571 | 0.059571 | 0.059571 | 0.0 | 0.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.15719 | 0.15719 | 0.15719 | 0.0 | 0.68 Other | | 0.03576 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332796 ave 332796 max 332796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332796 Ave neighs/atom = 166.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.142716212614, Press = 7.95837722304889 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8081.7637 -8081.7637 -8167.8724 -8167.8724 333.24959 333.24959 22510.784 22510.784 -150.94522 -150.94522 14000 -8085.7776 -8085.7776 -8170.6723 -8170.6723 328.55144 328.55144 22485.54 22485.54 1863.6974 1863.6974 Loop time of 22.4251 on 1 procs for 1000 steps with 2000 atoms Performance: 3.853 ns/day, 6.229 hours/ns, 44.593 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.174 | 22.174 | 22.174 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039889 | 0.039889 | 0.039889 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19582 | 0.19582 | 0.19582 | 0.0 | 0.87 Other | | 0.01519 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332770 ave 332770 max 332770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332770 Ave neighs/atom = 166.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887288918917, Press = 9.67533181147225 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8085.7776 -8085.7776 -8170.6723 -8170.6723 328.55144 328.55144 22485.54 22485.54 1863.6974 1863.6974 15000 -8082.1692 -8082.1692 -8167.0256 -8167.0256 328.40319 328.40319 22527.381 22527.381 -683.54262 -683.54262 Loop time of 20.1767 on 1 procs for 1000 steps with 2000 atoms Performance: 4.282 ns/day, 5.605 hours/ns, 49.562 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.948 | 19.948 | 19.948 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038242 | 0.038242 | 0.038242 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.77 Other | | 0.03502 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332890 ave 332890 max 332890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332890 Ave neighs/atom = 166.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.818552335712, Press = -4.53120228654282 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8082.1692 -8082.1692 -8167.0256 -8167.0256 328.40319 328.40319 22527.381 22527.381 -683.54262 -683.54262 16000 -8078.3128 -8078.3128 -8164.6257 -8164.6257 334.04011 334.04011 22514.867 22514.867 223.8569 223.8569 Loop time of 20.942 on 1 procs for 1000 steps with 2000 atoms Performance: 4.126 ns/day, 5.817 hours/ns, 47.751 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.657 | 20.657 | 20.657 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077577 | 0.077577 | 0.077577 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19343 | 0.19343 | 0.19343 | 0.0 | 0.92 Other | | 0.01446 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332432 ave 332432 max 332432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332432 Ave neighs/atom = 166.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.960384786136, Press = 8.92457789148761 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8078.3128 -8078.3128 -8164.6257 -8164.6257 334.04011 334.04011 22514.867 22514.867 223.8569 223.8569 17000 -8083.9391 -8083.9391 -8168.6114 -8168.6114 327.69075 327.69075 22533.644 22533.644 -2312.1226 -2312.1226 Loop time of 16.606 on 1 procs for 1000 steps with 2000 atoms Performance: 5.203 ns/day, 4.613 hours/ns, 60.219 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.388 | 16.388 | 16.388 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058889 | 0.058889 | 0.058889 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14399 | 0.14399 | 0.14399 | 0.0 | 0.87 Other | | 0.01542 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332448 ave 332448 max 332448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332448 Ave neighs/atom = 166.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.149301491402, Press = 0.789485762163778 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8083.9391 -8083.9391 -8168.6114 -8168.6114 327.69075 327.69075 22533.644 22533.644 -2312.1226 -2312.1226 18000 -8079.4101 -8079.4101 -8166.2413 -8166.2413 336.04576 336.04576 22522.268 22522.268 -413.11122 -413.11122 Loop time of 17.4104 on 1 procs for 1000 steps with 2000 atoms Performance: 4.963 ns/day, 4.836 hours/ns, 57.437 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.102 | 17.102 | 17.102 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15497 | 0.15497 | 0.15497 | 0.0 | 0.89 Other | | 0.03491 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332776 ave 332776 max 332776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332776 Ave neighs/atom = 166.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382784621238, Press = 0.28688667115832 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8079.4101 -8079.4101 -8166.2413 -8166.2413 336.04576 336.04576 22522.268 22522.268 -413.11122 -413.11122 19000 -8084.9805 -8084.9805 -8168.733 -8168.733 324.13077 324.13077 22552.263 22552.263 -4707.4867 -4707.4867 Loop time of 17.2443 on 1 procs for 1000 steps with 2000 atoms Performance: 5.010 ns/day, 4.790 hours/ns, 57.990 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.976 | 16.976 | 16.976 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059244 | 0.059244 | 0.059244 | 0.0 | 0.34 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17389 | 0.17389 | 0.17389 | 0.0 | 1.01 Other | | 0.03548 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332358 ave 332358 max 332358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332358 Ave neighs/atom = 166.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = mp = 252.432348560358, Press = -3.25658366647936 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8123.4058 -8123.4058 -8187.0993 -8187.0993 246.50047 246.50047 22415.213 22415.213 1905.3846 1905.3846 20000 -8120.9806 -8120.9806 -8187.2674 -8187.2674 256.53698 256.53698 22423.005 22423.005 1007.3554 1007.3554 Loop time of 16.9845 on 1 procs for 1000 steps with 2000 atoms Performance: 5.087 ns/day, 4.718 hours/ns, 58.877 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.713 | 16.713 | 16.713 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059342 | 0.059342 | 0.059342 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15675 | 0.15675 | 0.15675 | 0.0 | 0.92 Other | | 0.05529 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334440 ave 334440 max 334440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334440 Ave neighs/atom = 167.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.473466118468, Press = 0.232985912978676 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8120.9806 -8120.9806 -8187.2674 -8187.2674 256.53698 256.53698 22423.005 22423.005 1007.3554 1007.3554 21000 -8119.5592 -8119.5592 -8184.9414 -8184.9414 253.03555 253.03555 22408.522 22408.522 2985.0047 2985.0047 Loop time of 16.8052 on 1 procs for 1000 steps with 2000 atoms Performance: 5.141 ns/day, 4.668 hours/ns, 59.505 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.557 | 16.557 | 16.557 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038643 | 0.038643 | 0.038643 | 0.0 | 0.23 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.17463 | 0.17463 | 0.17463 | 0.0 | 1.04 Other | | 0.03489 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334452 ave 334452 max 334452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334452 Ave neighs/atom = 167.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.579892797528, Press = -3.05949206863263 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8119.5592 -8119.5592 -8184.9414 -8184.9414 253.03555 253.03555 22408.522 22408.522 2985.0047 2985.0047 22000 -8122.6547 -8122.6547 -8188.6621 -8188.6621 255.45567 255.45567 22427.578 22427.578 -438.32056 -438.32056 Loop time of 16.3122 on 1 procs for 1000 steps with 2000 atoms Performance: 5.297 ns/day, 4.531 hours/ns, 61.304 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.063 | 16.063 | 16.063 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079787 | 0.079787 | 0.079787 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.95 Other | | 0.01508 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334384 ave 334384 max 334384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334384 Ave neighs/atom = 167.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.734833146234, Press = -3.31449725602233 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8122.6547 -8122.6547 -8188.6621 -8188.6621 255.45567 255.45567 22427.578 22427.578 -438.32056 -438.32056 23000 -8119.9133 -8119.9133 -8185.6265 -8185.6265 254.31672 254.31672 22393.696 22393.696 4235.3397 4235.3397 Loop time of 15.5696 on 1 procs for 1000 steps with 2000 atoms Performance: 5.549 ns/day, 4.325 hours/ns, 64.228 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.361 | 15.361 | 15.361 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039316 | 0.039316 | 0.039316 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 1.00 Other | | 0.01467 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334568 ave 334568 max 334568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334568 Ave neighs/atom = 167.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856788721182, Press = -0.780925898922548 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8119.9133 -8119.9133 -8185.6265 -8185.6265 254.31672 254.31672 22393.696 22393.696 4235.3397 4235.3397 24000 -8120.704 -8120.704 -8188.1695 -8188.1695 261.09858 261.09858 22453.135 22453.135 -1563.9856 -1563.9856 Loop time of 15.8074 on 1 procs for 1000 steps with 2000 atoms Performance: 5.466 ns/day, 4.391 hours/ns, 63.261 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.638 | 15.638 | 15.638 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040147 | 0.040147 | 0.040147 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.72 Other | | 0.01487 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333608 ave 333608 max 333608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333608 Ave neighs/atom = 166.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.133303666445, Press = -2.19191332487079 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8100.3494 -8100.3494 -8176.9152 -8176.9152 296.31753 296.31753 22479.409 22479.409 725.82147 725.82147 25000 -8103.6747 -8103.6747 -8175.9448 -8175.9448 279.69251 279.69251 22443.991 22443.991 3046.1996 3046.1996 Loop time of 16.0723 on 1 procs for 1000 steps with 2000 atoms Performance: 5.376 ns/day, 4.465 hours/ns, 62.219 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.845 | 15.845 | 15.845 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078741 | 0.078741 | 0.078741 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13355 | 0.13355 | 0.13355 | 0.0 | 0.83 Other | | 0.01461 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333472 ave 333472 max 333472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333472 Ave neighs/atom = 166.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.001061479404, Press = 1.27470710068462 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8103.6747 -8103.6747 -8175.9448 -8175.9448 279.69251 279.69251 22443.991 22443.991 3046.1996 3046.1996 26000 -8104.1623 -8104.1623 -8177.6056 -8177.6056 284.23307 284.23307 22487.41 22487.41 -1579.7391 -1579.7391 Loop time of 14.8931 on 1 procs for 1000 steps with 2000 atoms Performance: 5.801 ns/day, 4.137 hours/ns, 67.145 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.601 | 14.601 | 14.601 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080112 | 0.080112 | 0.080112 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19658 | 0.19658 | 0.19658 | 0.0 | 1.32 Other | | 0.0149 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333490 ave 333490 max 333490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333490 Ave neighs/atom = 166.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969523402602, Press = 3.12354801374597 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8104.1623 -8104.1623 -8177.6056 -8177.6056 284.23307 284.23307 22487.41 22487.41 -1579.7391 -1579.7391 15.26497 27000 -8125.0566 -8125.0566 -8188.9091 -8188.9091 247.11572 247.11572 22444.07 22444.07 -1484.5862 -1484.5862 Loop time of 14.5265 on 1 procs for 1000 steps with 2000 atoms Performance: 5.948 ns/day, 4.035 hours/ns, 68.840 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.309 | 14.309 | 14.309 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039323 | 0.039323 | 0.039323 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.78 Other | | 0.06455 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334184 ave 334184 max 334184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334184 Ave neighs/atom = 167.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.652846399569, Press = -2.81979160081062 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8125.0566 -8125.0566 -8188.9091 -8188.9091 247.11572 247.11572 22444.07 22444.07 -1484.5862 -1484.5862 28000 -8122.2552 -8122.2552 -8187.216 -8187.216 251.40487 251.40487 22452.939 22452.939 -1665.9148 -1665.9148 Loop time of 13.5147 on 1 procs for 1000 steps with 2000 atoms Performance: 6.393 ns/day, 3.754 hours/ns, 73.993 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.285 | 13.285 | 13.285 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060563 | 0.060563 | 0.060563 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13479 | 0.13479 | 0.13479 | 0.0 | 1.00 Other | | 0.03443 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334424 ave 334424 max 334424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334424 Ave neighs/atom = 167.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.64635851742, Press = -4.54155075859263 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8122.2552 -8122.2552 -8187.216 -8187.216 251.40487 251.40487 22452.939 22452.939 -1665.9148 -1665.9148 29000 -8118.4904 -8118.4904 -8186.0297 -8186.0297 261.38414 261.38414 22430.461 22430.461 483.73833 483.73833 Loop time of 16.0694 on 1 procs for 1000 steps with 2000 atoms Performance: 5.377 ns/day, 4.464 hours/ns, 62.230 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.855 | 15.855 | 15.855 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040852 | 0.040852 | 0.040852 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15812 | 0.15812 | 0.15812 | 0.0 | 0.98 Other | | 0.01521 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334326 ave 334326 max 334326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334326 Ave neighs/atom = 167.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.722519477881, Press = -0.657678291629618 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8118.4904 -8118.4904 -8186.0297 -8186.0297 261.38414 261.38414 22430.461 22430.461 483.73833 483.73833 30000 -8122.1127 -8122.1127 -8187.6282 -8187.6282 253.55138 253.55138 22388.3 22388.3 3932.5915 3932.5915 Loop time of 16.3396 on 1 procs for 1000 steps with 2000 atoms Performance: 5.288 ns/day, 4.539 hours/ns, 61.201 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.166 | 16.166 | 16.166 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040616 | 0.040616 | 0.040616 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.096962 | 0.096962 | 0.096962 | 0.0 | 0.59 Other | | 0.03547 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334262 ave 334262 max 334262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334262 Ave neighs/atom = 167.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.790485685815, Press = -0.509856806932121 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8122.1127 -8122.1127 -8187.6282 -8187.6282 253.55138 253.55138 22388.3 22388.3 3932.5915 3932.5915 31000 -8124.3941 -8124.3941 -8188.6209 -8188.6209 248.56448 248.56448 22399.406 22399.406 2667.1832 2667.1832 Loop time of 14.7614 on 1 procs for 1000 steps with 2000 atoms Performance: 5.853 ns/day, 4.100 hours/ns, 67.744 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.569 | 14.569 | 14.569 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040196 | 0.040196 | 0.040196 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.79 Other | | 0.03516 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334550 ave 334550 max 334550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334550 Ave neighs/atom = 167.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849089441469, Press = -3.25592653808834 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8124.3941 -8124.3941 -8188.6209 -8188.6209 248.56448 248.56448 22399.406 22399.406 2667.1832 2667.1832 32000 -8120.7863 -8120.7863 -8185.9999 -8185.9999 252.38335 252.38335 22418.628 22418.628 1762.3718 1762.3718 Loop time of 14.4727 on 1 procs for 1000 steps with 2000 atoms Performance: 5.970 ns/day, 4.020 hours/ns, 69.096 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.302 | 14.302 | 14.302 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0392 | 0.0392 | 0.0392 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11673 | 0.11673 | 0.11673 | 0.0 | 0.81 Other | | 0.015 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334608 ave 334608 max 334608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334608 Ave neighs/atom = 167.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.785818547714, Press = -0.666922477475701 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8120.7863 -8120.7863 -8185.9999 -8185.9999 252.38335 252.38335 22418.628 22418.628 1762.3718 1762.3718 33000 -8119.8797 -8119.8797 -8185.4541 -8185.4541 253.77982 253.77982 22447.114 22447.114 -242.05409 -242.05409 Loop time of 13.4422 on 1 procs for 1000 steps with 2000 atoms Performance: 6.428 ns/day, 3.734 hours/ns, 74.393 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.291 | 13.291 | 13.291 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04141 | 0.04141 | 0.04141 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.094064 | 0.094064 | 0.094064 | 0.0 | 0.70 Other | | 0.01548 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334506 ave 334506 max 334506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334506 Ave neighs/atom = 167.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.769109701173, Press = -1.9917718910283 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8119.8797 -8119.8797 -8185.4541 -8185.4541 253.77982 253.77982 22447.114 22447.114 -242.05409 -242.05409 34000 -8122.682 -8122.682 -8186.2174 -8186.2174 245.88872 245.88872 22409.045 22409.045 3248.7863 3248.7863 Loop time of 14.1319 on 1 procs for 1000 steps with 2000 atoms Performance: 6.114 ns/day, 3.926 hours/ns, 70.762 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.942 | 13.942 | 13.942 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05918 | 0.05918 | 0.05918 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11582 | 0.11582 | 0.11582 | 0.0 | 0.82 Other | | 0.01477 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334096 ave 334096 max 334096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334096 Ave neighs/atom = 167.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862938329644, Press = -1.52770064946557 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8122.682 -8122.682 -8186.2174 -8186.2174 245.88872 245.88872 22409.045 22409.045 3248.7863 3248.7863 35000 -8119.2036 -8119.2036 -8186.7388 -8186.7388 261.36799 261.36799 22424.464 22424.464 1330.3104 1330.3104 Loop time of 23.6315 on 1 procs for 1000 steps with 2000 atoms Performance: 3.656 ns/day, 6.564 hours/ns, 42.316 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.346 | 23.346 | 23.346 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05664 | 0.05664 | 0.05664 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17327 | 0.17327 | 0.17327 | 0.0 | 0.73 Other | | 0.05564 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334428 ave 334428 max 334428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334428 Ave neighs/atom = 167.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898353011316, Press = -2.1911680988974 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8119.2036 -8119.2036 -8186.7388 -8186.7388 261.36799 261.36799 22424.464 22424.464 1330.3104 1330.3104 36000 -8122.1818 -8122.1818 -8187.2032 -8187.2032 251.63953 251.63953 22448.242 22448.242 -1585.1291 -1585.1291 Loop time of 25.3069 on 1 procs for 1000 steps with 2000 atoms Performance: 3.414 ns/day, 7.030 hours/ns, 39.515 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.023 | 25.023 | 25.023 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077373 | 0.077373 | 0.077373 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.60 Other | | 0.05377 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334326 ave 334326 max 334326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334326 Ave neighs/atom = 167.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984611025152, Press = -2.10577306232931 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8122.1818 -8122.1818 -8187.2032 -8187.2032 251.63953 251.63953 22448.242 22448.242 -1585.1291 -1585.1291 37000 -8119.2027 -8119.2027 -8186.7201 -8186.7201 261.29949 261.29949 22431.18 22431.18 683.58715 683.58715 Loop time of 23.9968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.600 ns/day, 6.666 hours/ns, 41.672 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.601 | 23.601 | 23.601 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24869 | 0.24869 | 0.24869 | 0.0 | 1.04 Other | | 0.03433 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334382 ave 334382 max 334382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334382 Ave neighs/atom = 167.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.009508254136, Press = -3.631881743371 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8119.2027 -8119.2027 -8186.7201 -8186.7201 261.29949 261.29949 22431.18 22431.18 683.58715 683.58715 38000 -8124.906 -8124.906 -8188.1343 -8188.1343 244.69978 244.69978 22421.796 22421.796 273.81757 273.81757 Loop time of 25.0042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.455 ns/day, 6.946 hours/ns, 39.993 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.72 | 24.72 | 24.72 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077892 | 0.077892 | 0.077892 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19247 | 0.19247 | 0.19247 | 0.0 | 0.77 Other | | 0.01418 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334268 ave 334268 max 334268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334268 Ave neighs/atom = 167.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.95762681146, Press = -0.824605093338068 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8124.906 -8124.906 -8188.1343 -8188.1343 244.69978 244.69978 22421.796 22421.796 273.81757 273.81757 39000 -8121.7047 -8121.7047 -8186.2777 -8186.2777 249.90426 249.90426 22450.622 22450.622 -400.82794 -400.82794 Loop time of 25.6264 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.022 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.261 | 25.261 | 25.261 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19319 | 0.19319 | 0.19319 | 0.0 | 0.75 Other | | 0.01411 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334230 ave 334230 max 334230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334230 Ave neighs/atom = 167.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936520255336, Press = -1.58458640842369 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8121.7047 -8121.7047 -8186.2777 -8186.2777 249.90426 249.90426 22450.622 22450.622 -400.82794 -400.82794 40000 -8123.3783 -8123.3783 -8187.143 -8187.143 246.77596 246.77596 22448.243 22448.243 -707.99722 -707.99722 Loop time of 24.0014 on 1 procs for 1000 steps with 2000 atoms Performance: 3.600 ns/day, 6.667 hours/ns, 41.664 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.67 | 23.67 | 23.67 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13701 | 0.13701 | 0.13701 | 0.0 | 0.57 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1603 | 0.1603 | 0.1603 | 0.0 | 0.67 Other | | 0.03393 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334132 ave 334132 max 334132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334132 Ave neighs/atom = 167.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.87447574978, Press = -1.25236526364518 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8123.3783 -8123.3783 -8187.143 -8187.143 246.77596 246.77596 22448.243 22448.243 -707.99722 -707.99722 41000 -8123.8486 -8123.8486 -8187.3057 -8187.3057 245.5857 245.5857 22451.041 22451.041 -1839.4214 -1839.4214 Loop time of 27.3027 on 1 procs for 1000 steps with 2000 atoms Performance: 3.165 ns/day, 7.584 hours/ns, 36.626 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.926 | 26.926 | 26.926 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089601 | 0.089601 | 0.089601 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27301 | 0.27301 | 0.27301 | 0.0 | 1.00 Other | | 0.01416 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334140 ave 334140 max 334140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334140 Ave neighs/atom = 167.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879886148081, Press = -0.59459340729435 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8123.8486 -8123.8486 -8187.3057 -8187.3057 245.5857 245.5857 22451.041 22451.041 -1839.4214 -1839.4214 42000 -8124.0653 -8124.0653 -8186.9112 -8186.9112 243.22045 243.22045 22438.492 22438.492 -197.85349 -197.85349 Loop time of 28.8441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.995 ns/day, 8.012 hours/ns, 34.669 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.469 | 28.469 | 28.469 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077917 | 0.077917 | 0.077917 | 0.0 | 0.27 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.26302 | 0.26302 | 0.26302 | 0.0 | 0.91 Other | | 0.03415 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334152 ave 334152 max 334152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334152 Ave neighs/atom = 167.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875718205182, Press = -1.09449473292787 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8124.0653 -8124.0653 -8186.9112 -8186.9112 243.22045 243.22045 22438.492 22438.492 -197.85349 -197.85349 43000 -8120.804 -8120.804 -8187.8232 -8187.8232 259.37141 259.37141 22411.324 22411.324 1923.0305 1923.0305 Loop time of 28.5162 on 1 procs for 1000 steps with 2000 atoms Performance: 3.030 ns/day, 7.921 hours/ns, 35.068 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.111 | 28.111 | 28.111 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098631 | 0.098631 | 0.098631 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29276 | 0.29276 | 0.29276 | 0.0 | 1.03 Other | | 0.01421 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334326 ave 334326 max 334326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334326 Ave neighs/atom = 167.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.871784493472, Press = -1.7284838685523 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8120.804 -8120.804 -8187.8232 -8187.8232 259.37141 259.37141 22411.324 22411.324 1923.0305 1923.0305 44000 -8122.5203 -8122.5203 -8187.8617 -8187.8617 252.87794 252.87794 22397.059 22397.059 3623.279 3623.279 Loop time of 29.6806 on 1 procs for 1000 steps with 2000 atoms Performance: 2.911 ns/day, 8.245 hours/ns, 33.692 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.274 | 29.274 | 29.274 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098063 | 0.098063 | 0.098063 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29385 | 0.29385 | 0.29385 | 0.0 | 0.99 Other | | 0.01429 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334480 ave 334480 max 334480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334480 Ave neighs/atom = 167.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880349200542, Press = -0.099509113726023 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8122.5203 -8122.5203 -8187.8617 -8187.8617 252.87794 252.87794 22397.059 22397.059 3623.279 3623.279 45000 -8121.2795 -8121.2795 -8187.2069 -8187.2069 255.14569 255.14569 22454.701 22454.701 -1869.2467 -1869.2467 Loop time of 30.5925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.824 ns/day, 8.498 hours/ns, 32.688 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.112 | 30.112 | 30.112 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21019 | 0.21019 | 0.21019 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23585 | 0.23585 | 0.23585 | 0.0 | 0.77 Other | | 0.03482 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334490 ave 334490 max 334490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334490 Ave neighs/atom = 167.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96413994101, Press = -1.12441579115141 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8121.2795 -8121.2795 -8187.2069 -8187.2069 255.14569 255.14569 22454.701 22454.701 -1869.2467 -1869.2467 46000 -8120.6948 -8120.6948 -8186.7616 -8186.7616 255.685 255.685 22433.402 22433.402 846.9555 846.9555 Loop time of 29.5268 on 1 procs for 1000 steps with 2000 atoms Performance: 2.926 ns/day, 8.202 hours/ns, 33.868 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.038 | 29.038 | 29.038 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13836 | 0.13836 | 0.13836 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2858 | 0.2858 | 0.2858 | 0.0 | 0.97 Other | | 0.06447 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334282 ave 334282 max 334282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334282 Ave neighs/atom = 167.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.970327787487, Press = -1.20524000292854 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8120.6948 -8120.6948 -8186.7616 -8186.7616 255.685 255.685 22433.402 22433.402 846.9555 846.9555 47000 -8125.4123 -8125.4123 -8188.5288 -8188.5288 244.2676 244.2676 22424.762 22424.762 201.98296 201.98296 Loop time of 37.851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.283 ns/day, 10.514 hours/ns, 26.419 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.354 | 37.354 | 37.354 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18783 | 0.18783 | 0.18783 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2745 | 0.2745 | 0.2745 | 0.0 | 0.73 Other | | 0.03448 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334176 ave 334176 max 334176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334176 Ave neighs/atom = 167.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934217040397, Press = -1.37535364530785 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8125.4123 -8125.4123 -8188.5288 -8188.5288 244.2676 244.2676 22424.762 22424.762 201.98296 201.98296 48000 -8121.383 -8121.383 -8187.2276 -8187.2276 254.8251 254.8251 22446.619 22446.619 -690.53164 -690.53164 Loop time of 38.7074 on 1 procs for 1000 steps with 2000 atoms Performance: 2.232 ns/day, 10.752 hours/ns, 25.835 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.202 | 38.202 | 38.202 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13755 | 0.13755 | 0.13755 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30373 | 0.30373 | 0.30373 | 0.0 | 0.78 Other | | 0.06411 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334488 ave 334488 max 334488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334488 Ave neighs/atom = 167.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904964057589, Press = -2.18374800185904 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8121.383 -8121.383 -8187.2276 -8187.2276 254.8251 254.8251 22446.619 22446.619 -690.53164 -690.53164 49000 -8124.5942 -8124.5942 -8186.8698 -8186.8698 241.01299 241.01299 22428.487 22428.487 744.58999 744.58999 Loop time of 35.7231 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.993 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.237 | 35.237 | 35.237 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26368 | 0.26368 | 0.26368 | 0.0 | 0.74 Other | | 0.06494 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334248 ave 334248 max 334248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334248 Ave neighs/atom = 167.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860925461133, Press = -1.72347705327469 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8124.5942 -8124.5942 -8186.8698 -8186.8698 241.01299 241.01299 22428.487 22428.487 744.58999 744.58999 50000 -8120.6457 -8120.6457 -8186.5409 -8186.5409 255.02133 255.02133 22474.386 22474.386 -2863.6187 -2863.6187 Loop time of 38.4816 on 1 procs for 1000 steps with 2000 atoms Performance: 2.245 ns/day, 10.689 hours/ns, 25.986 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.935 | 37.935 | 37.935 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13766 | 0.13766 | 0.13766 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34504 | 0.34504 | 0.34504 | 0.0 | 0.90 Other | | 0.06425 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334156 ave 334156 max 334156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334156 Ave neighs/atom = 167.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850352697441, Press = -1.24756199510101 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8120.6457 -8120.6457 -8186.5409 -8186.5409 255.02133 255.02133 22474.386 22474.386 -2863.6187 -2863.6187 51000 -8122.2657 -8122.2657 -8187.4911 -8187.4911 252.42918 252.42918 22411.309 22411.309 2047.4984 2047.4984 Loop time of 40.4003 on 1 procs for 1000 steps with 2000 atoms Performance: 2.139 ns/day, 11.222 hours/ns, 24.752 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.898 | 39.898 | 39.898 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11159 | 0.11159 | 0.11159 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34579 | 0.34579 | 0.34579 | 0.0 | 0.86 Other | | 0.04484 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333810 ave 333810 max 333810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333810 Ave neighs/atom = 166.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857382420809, Press = -2.29703972043141 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8122.2657 -8122.2657 -8187.4911 -8187.4911 252.42918 252.42918 22411.309 22411.309 2047.4984 2047.4984 52000 -8119.1248 -8119.1248 -8187.1 -8187.1 263.0712 263.0712 22421.363 22421.363 1581.8744 1581.8744 Loop time of 36.1632 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.045 hours/ns, 27.652 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.555 | 35.555 | 35.555 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22828 | 0.22828 | 0.22828 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36538 | 0.36538 | 0.36538 | 0.0 | 1.01 Other | | 0.01413 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334456 ave 334456 max 334456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334456 Ave neighs/atom = 167.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927381781078, Press = -0.522623305332187 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8119.1248 -8119.1248 -8187.1 -8187.1 263.0712 263.0712 22421.363 22421.363 1581.8744 1581.8744 53000 -8121.485 -8121.485 -8186.8871 -8186.8871 253.11277 253.11277 22421.841 22421.841 1491.5815 1491.5815 Loop time of 34.5457 on 1 procs for 1000 steps with 2000 atoms Performance: 2.501 ns/day, 9.596 hours/ns, 28.947 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.988 | 33.988 | 33.988 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.199 | 0.199 | 0.199 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26472 | 0.26472 | 0.26472 | 0.0 | 0.77 Other | | 0.09425 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334304 ave 334304 max 334304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334304 Ave neighs/atom = 167.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955507258317, Press = -0.767549590119623 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8121.485 -8121.485 -8186.8871 -8186.8871 253.11277 253.11277 22421.841 22421.841 1491.5815 1491.5815 54000 -8124.3553 -8124.3553 -8188.1979 -8188.1979 247.07771 247.07771 22420.674 22420.674 1210.0671 1210.0671 Loop time of 35.3984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.833 hours/ns, 28.250 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.882 | 34.882 | 34.882 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067822 | 0.067822 | 0.067822 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30388 | 0.30388 | 0.30388 | 0.0 | 0.86 Other | | 0.1444 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334420 ave 334420 max 334420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334420 Ave neighs/atom = 167.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984920862266, Press = -0.211508063832451 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8124.3553 -8124.3553 -8188.1979 -8188.1979 247.07771 247.07771 22420.674 22420.674 1210.0671 1210.0671 55000 -8120.8169 -8120.8169 -8186.7554 -8186.7554 255.18853 255.18853 22447.204 22447.204 -1601.3924 -1601.3924 Loop time of 33.9842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.425 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.529 | 33.529 | 33.529 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1072 | 0.1072 | 0.1072 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28386 | 0.28386 | 0.28386 | 0.0 | 0.84 Other | | 0.06429 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334492 ave 334492 max 334492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334492 Ave neighs/atom = 167.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9694157426, Press = -1.8302669224156 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8120.8169 -8120.8169 -8186.7554 -8186.7554 255.18853 255.18853 22447.204 22447.204 -1601.3924 -1601.3924 56000 -8119.3905 -8119.3905 -8184.4617 -8184.4617 251.83221 251.83221 22415.974 22415.974 1650.1194 1650.1194 Loop time of 30.9294 on 1 procs for 1000 steps with 2000 atoms Performance: 2.793 ns/day, 8.591 hours/ns, 32.332 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.566 | 30.566 | 30.566 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097255 | 0.097255 | 0.097255 | 0.0 | 0.31 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.20254 | 0.20254 | 0.20254 | 0.0 | 0.65 Other | | 0.06394 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334264 ave 334264 max 334264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334264 Ave neighs/atom = 167.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963817737879, Press = -1.11629810212305 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8119.3905 -8119.3905 -8184.4617 -8184.4617 251.83221 251.83221 22415.974 22415.974 1650.1194 1650.1194 57000 -8122.3305 -8122.3305 -8187.4239 -8187.4239 251.91792 251.91792 22487.998 22487.998 -5413.7427 -5413.7427 Loop time of 31.68 on 1 procs for 1000 steps with 2000 atoms Performance: 2.727 ns/day, 8.800 hours/ns, 31.566 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.156 | 31.156 | 31.156 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11787 | 0.11787 | 0.11787 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35095 | 0.35095 | 0.35095 | 0.0 | 1.11 Other | | 0.05495 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334204 ave 334204 max 334204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334204 Ave neighs/atom = 167.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.027273942921, Press = -0.675243999349307 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8122.3305 -8122.3305 -8187.4239 -8187.4239 251.91792 251.91792 22487.998 22487.998 -5413.7427 -5413.7427 58000 -8120.8145 -8120.8145 -8186.3757 -8186.3757 253.72851 253.72851 22429.363 22429.363 322.4724 322.4724 Loop time of 34.26 on 1 procs for 1000 steps with 2000 atoms Performance: 2.522 ns/day, 9.517 hours/ns, 29.189 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.773 | 33.773 | 33.773 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13973 | 0.13973 | 0.13973 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27117 | 0.27117 | 0.27117 | 0.0 | 0.79 Other | | 0.07564 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333964 ave 333964 max 333964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333964 Ave neighs/atom = 166.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02675093336, Press = -1.39150458444439 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8120.8145 -8120.8145 -8186.3757 -8186.3757 253.72851 253.72851 22429.363 22429.363 322.4724 322.4724 59000 -8122.9922 -8122.9922 -8189.015 -8189.015 255.5151 255.5151 22406.529 22406.529 1818.6983 1818.6983 Loop time of 30.9462 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.596 hours/ns, 32.314 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.6 | 30.6 | 30.6 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17458 | 0.17458 | 0.17458 | 0.0 | 0.56 Other | | 0.05445 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334306 ave 334306 max 334306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334306 Ave neighs/atom = 167.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040908916623, Press = -1.05721537068365 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8122.9922 -8122.9922 -8189.015 -8189.015 255.5151 255.5151 22406.529 22406.529 1818.6983 1818.6983 60000 -8120.436 -8120.436 -8186.1891 -8186.1891 254.47097 254.47097 22460.351 22460.351 -1886.5004 -1886.5004 Loop time of 28.7209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.008 ns/day, 7.978 hours/ns, 34.818 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.454 | 28.454 | 28.454 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058194 | 0.058194 | 0.058194 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1942 | 0.1942 | 0.1942 | 0.0 | 0.68 Other | | 0.01466 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334604 ave 334604 max 334604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334604 Ave neighs/atom = 167.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.082082243128, Press = -0.884234190456425 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8120.436 -8120.436 -8186.1891 -8186.1891 254.47097 254.47097 22460.351 22460.351 -1886.5004 -1886.5004 61000 -8121.3692 -8121.3692 -8187.2343 -8187.2343 254.90461 254.90461 22419.652 22419.652 1798.6745 1798.6745 Loop time of 28.6666 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.884 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.322 | 28.322 | 28.322 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073606 | 0.073606 | 0.073606 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25635 | 0.25635 | 0.25635 | 0.0 | 0.89 Other | | 0.01464 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334170 ave 334170 max 334170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334170 Ave neighs/atom = 167.085 Neighbor list builds = 0 Dangerous builds = 0 22434.4340570427 LAMMPS calculation completed