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 = 5.43201 5.43201 5.43201 Created orthogonal box = (0 0 0) to (54.3201 54.3201 54.3201) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000808954 secs Initial system volume: 160280.441589376 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 = 22 22 22 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36692.299 -36692.299 -37036.76 -37036.76 333.15 333.15 160280.44 160280.44 2295.5114 2295.5114 1000 -36317.04 -36317.04 -36662.713 -36662.713 334.32197 334.32197 161401.14 161401.14 -381.08105 -381.08105 Loop time of 64.906 on 1 procs for 1000 steps with 8000 atoms Performance: 1.331 ns/day, 18.029 hours/ns, 15.407 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 | 64.153 | 64.153 | 64.153 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065383 | 0.065383 | 0.065383 | 0.0 | 0.10 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.61144 | 0.61144 | 0.61144 | 0.0 | 0.94 Other | | 0.07613 | | | 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 : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36317.04 -36317.04 -36662.713 -36662.713 334.32197 334.32197 161401.14 161401.14 -381.08105 -381.08105 2000 -36352.275 -36352.275 -36694.418 -36694.418 330.90753 330.90753 161268.17 161268.17 190.39947 190.39947 Loop time of 64.8804 on 1 procs for 1000 steps with 8000 atoms Performance: 1.332 ns/day, 18.022 hours/ns, 15.413 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.98 | 63.98 | 63.98 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10432 | 0.10432 | 0.10432 | 0.0 | 0.16 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.72089 | 0.72089 | 0.72089 | 0.0 | 1.11 Other | | 0.07534 | | | 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 28.0012 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36434.748 -36434.748 -36736.533 -36736.533 291.87531 291.87531 161075.94 161075.94 635.4883 635.4883 3000 -36420.556 -36420.556 -36732.042 -36732.042 301.25733 301.25733 161175.01 161175.01 -156.30243 -156.30243 Loop time of 63.4407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.362 ns/day, 17.622 hours/ns, 15.763 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 | 62.767 | 62.767 | 62.767 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10497 | 0.10497 | 0.10497 | 0.0 | 0.17 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.53285 | 0.53285 | 0.53285 | 0.0 | 0.84 Other | | 0.03582 | | | 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36420.556 -36420.556 -36732.042 -36732.042 301.25733 301.25733 161175.01 161175.01 -156.30243 -156.30243 4000 -36426.522 -36426.522 -36726.49 -36726.49 290.11738 290.11738 161171.45 161171.45 -74.245751 -74.245751 Loop time of 61.0833 on 1 procs for 1000 steps with 8000 atoms Performance: 1.414 ns/day, 16.968 hours/ns, 16.371 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.219 | 60.219 | 60.219 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085117 | 0.085117 | 0.085117 | 0.0 | 0.14 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.64383 | 0.64383 | 0.64383 | 0.0 | 1.05 Other | | 0.1357 | | | 0.22 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 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) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36426.522 -36426.522 -36726.49 -36726.49 290.11738 290.11738 161171.45 161171.45 -74.245751 -74.245751 5000 -36427.044 -36427.044 -36739.157 -36739.157 301.86383 301.86383 161125.3 161125.3 310.88959 310.88959 Loop time of 64.3113 on 1 procs for 1000 steps with 8000 atoms Performance: 1.343 ns/day, 17.864 hours/ns, 15.549 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.208 | 59.208 | 59.208 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066255 | 0.066255 | 0.066255 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6121 | 0.6121 | 0.6121 | 0.0 | 1.02 Other | | 0.09618 | | | 0.16 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.741957420298, Press = -204.585655053581 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36343.047 -36343.047 -36685.316 -36685.316 331.02924 331.02924 161253.23 161253.23 336.49084 336.49084 6000 -36338.565 -36338.565 -36683.156 -36683.156 333.2759 333.2759 161435.18 161435.18 -704.72345 -704.72345 Loop time of 63.2433 on 1 procs for 1000 steps with 8000 atoms Performance: 1.366 ns/day, 17.568 hours/ns, 15.812 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.51 | 62.51 | 62.51 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065598 | 0.065598 | 0.065598 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63146 | 0.63146 | 0.63146 | 0.0 | 1.00 Other | | 0.03608 | | | 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652232132524, Press = -16.5304454339046 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36338.565 -36338.565 -36683.156 -36683.156 333.2759 333.2759 161435.18 161435.18 -704.72345 -704.72345 7000 -36346.993 -36346.993 -36679.801 -36679.801 321.87972 321.87972 161303.65 161303.65 -227.91903 -227.91903 Loop time of 66.6794 on 1 procs for 1000 steps with 8000 atoms Performance: 1.296 ns/day, 18.522 hours/ns, 14.997 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.96 | 65.96 | 65.96 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085018 | 0.085018 | 0.085018 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59853 | 0.59853 | 0.59853 | 0.0 | 0.90 Other | | 0.03574 | | | 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 28.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136930652214, Press = 14.6181627715384 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36346.993 -36346.993 -36679.801 -36679.801 321.87972 321.87972 161303.65 161303.65 -227.91903 -227.91903 8000 -36337.138 -36337.138 -36686.484 -36686.484 337.87424 337.87424 161194.82 161194.82 629.42784 629.42784 Loop time of 71.8419 on 1 procs for 1000 steps with 8000 atoms Performance: 1.203 ns/day, 19.956 hours/ns, 13.919 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.163 | 71.163 | 71.163 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043546 | 0.043546 | 0.043546 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58052 | 0.58052 | 0.58052 | 0.0 | 0.81 Other | | 0.05467 | | | 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.0015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148756148161, Press = -7.83646541311617 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36337.138 -36337.138 -36686.484 -36686.484 337.87424 337.87424 161194.82 161194.82 629.42784 629.42784 9000 -36347.213 -36347.213 -36688.994 -36688.994 330.55837 330.55837 161432.51 161432.51 -913.08008 -913.08008 Loop time of 74.0804 on 1 procs for 1000 steps with 8000 atoms Performance: 1.166 ns/day, 20.578 hours/ns, 13.499 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 | 72.982 | 72.982 | 72.982 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20402 | 0.20402 | 0.20402 | 0.0 | 0.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.7995 | 0.7995 | 0.7995 | 0.0 | 1.08 Other | | 0.09518 | | | 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.112814899518, Press = -3.00519568305135 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36347.213 -36347.213 -36688.994 -36688.994 330.55837 330.55837 161432.51 161432.51 -913.08008 -913.08008 10000 -36339.702 -36339.702 -36681.898 -36681.898 330.95946 330.95946 161255.57 161255.57 292.79941 292.79941 Loop time of 72.3165 on 1 procs for 1000 steps with 8000 atoms Performance: 1.195 ns/day, 20.088 hours/ns, 13.828 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.527 | 71.527 | 71.527 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08199 | 0.08199 | 0.08199 | 0.0 | 0.11 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.61309 | 0.61309 | 0.61309 | 0.0 | 0.85 Other | | 0.09473 | | | 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 28.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129345322375, Press = 0.864032922092074 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36339.702 -36339.702 -36681.898 -36681.898 330.95946 330.95946 161255.57 161255.57 292.79941 292.79941 11000 -36341.142 -36341.142 -36686.652 -36686.652 334.16512 334.16512 161302.67 161302.67 66.035705 66.035705 Loop time of 73.9873 on 1 procs for 1000 steps with 8000 atoms Performance: 1.168 ns/day, 20.552 hours/ns, 13.516 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.992 | 72.992 | 72.992 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083584 | 0.083584 | 0.083584 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.81654 | 0.81654 | 0.81654 | 0.0 | 1.10 Other | | 0.09492 | | | 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175558904712, Press = -5.21745099051849 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36341.142 -36341.142 -36686.652 -36686.652 334.16512 334.16512 161302.67 161302.67 66.035705 66.035705 12000 -36340.387 -36340.387 -36688.31 -36688.31 336.49883 336.49883 161388.21 161388.21 -530.20124 -530.20124 Loop time of 73.7324 on 1 procs for 1000 steps with 8000 atoms Performance: 1.172 ns/day, 20.481 hours/ns, 13.563 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 | 72.788 | 72.788 | 72.788 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083483 | 0.083483 | 0.083483 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.82618 | 0.82618 | 0.82618 | 0.0 | 1.12 Other | | 0.03476 | | | 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 28.0012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411227881072, Press = -0.285842817742282 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36340.387 -36340.387 -36688.31 -36688.31 336.49883 336.49883 161388.21 161388.21 -530.20124 -530.20124 13000 -36341.805 -36341.805 -36681.674 -36681.674 328.70905 328.70905 161113.62 161113.62 1172.907 1172.907 Loop time of 74.255 on 1 procs for 1000 steps with 8000 atoms Performance: 1.164 ns/day, 20.626 hours/ns, 13.467 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.33 | 73.33 | 73.33 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063671 | 0.063671 | 0.063671 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.80657 | 0.80657 | 0.80657 | 0.0 | 1.09 Other | | 0.05457 | | | 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.335691553139, Press = 1.39300736463567 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36341.805 -36341.805 -36681.674 -36681.674 328.70905 328.70905 161113.62 161113.62 1172.907 1172.907 14000 -36345.115 -36345.115 -36689.376 -36689.376 332.95661 332.95661 161328.26 161328.26 -104.74536 -104.74536 Loop time of 71.6557 on 1 procs for 1000 steps with 8000 atoms Performance: 1.206 ns/day, 19.904 hours/ns, 13.956 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.813 | 70.813 | 70.813 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12408 | 0.12408 | 0.12408 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.64375 | 0.64375 | 0.64375 | 0.0 | 0.90 Other | | 0.07474 | | | 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384655560888, Press = -4.80358433343041 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36345.115 -36345.115 -36689.376 -36689.376 332.95661 332.95661 161328.26 161328.26 -104.74536 -104.74536 15000 -36340.602 -36340.602 -36682.076 -36682.076 330.26018 330.26018 161362 161362 -454.63066 -454.63066 Loop time of 64.8856 on 1 procs for 1000 steps with 8000 atoms Performance: 1.332 ns/day, 18.024 hours/ns, 15.412 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.161 | 64.161 | 64.161 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064111 | 0.064111 | 0.064111 | 0.0 | 0.10 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.52503 | 0.52503 | 0.52503 | 0.0 | 0.81 Other | | 0.1353 | | | 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.290534747456, Press = 0.433109177178313 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36340.602 -36340.602 -36682.076 -36682.076 330.26018 330.26018 161362 161362 -454.63066 -454.63066 16000 -36352.664 -36352.664 -36690.231 -36690.231 326.48309 326.48309 161233.6 161233.6 165.98771 165.98771 Loop time of 68.4438 on 1 procs for 1000 steps with 8000 atoms Performance: 1.262 ns/day, 19.012 hours/ns, 14.611 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.523 | 67.523 | 67.523 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064181 | 0.064181 | 0.064181 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.76992 | 0.76992 | 0.76992 | 0.0 | 1.12 Other | | 0.08639 | | | 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.0015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.130820198354, Press = -1.1769603105158 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36352.664 -36352.664 -36690.231 -36690.231 326.48309 326.48309 161233.6 161233.6 165.98771 165.98771 17000 -36341.184 -36341.184 -36682.014 -36682.014 329.63834 329.63834 161403.08 161403.08 -717.35997 -717.35997 Loop time of 75.246 on 1 procs for 1000 steps with 8000 atoms Performance: 1.148 ns/day, 20.902 hours/ns, 13.290 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.408 | 74.408 | 74.408 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093035 | 0.093035 | 0.093035 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.67112 | 0.67112 | 0.67112 | 0.0 | 0.89 Other | | 0.07415 | | | 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12310214168, Press = -1.22281111737092 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36341.184 -36341.184 -36682.014 -36682.014 329.63834 329.63834 161403.08 161403.08 -717.35997 -717.35997 18000 -36337.805 -36337.805 -36679.385 -36679.385 330.36367 330.36367 161251.1 161251.1 393.61551 393.61551 Loop time of 78.4461 on 1 procs for 1000 steps with 8000 atoms Performance: 1.101 ns/day, 21.791 hours/ns, 12.748 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.66 | 77.66 | 77.66 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063048 | 0.063048 | 0.063048 | 0.0 | 0.08 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.64914 | 0.64914 | 0.64914 | 0.0 | 0.83 Other | | 0.07369 | | | 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.0015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.164209918583, Press = 1.39592224125251 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36337.805 -36337.805 -36679.385 -36679.385 330.36367 330.36367 161251.1 161251.1 393.61551 393.61551 19000 -36341.409 -36341.409 -36686.911 -36686.911 334.15725 334.15725 161164.03 161164.03 780.03304 780.03304 Loop time of 78.7051 on 1 procs for 1000 steps with 8000 atoms Performance: 1.098 ns/day, 21.863 hours/ns, 12.706 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.81 | 77.81 | 77.81 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06245 | 0.06245 | 0.06245 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.77881 | 0.77881 | 0.77881 | 0.0 | 0.99 Other | | 0.05399 | | | 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.0015 Neighbor list builds = 0emp = 293.346310441631, Press = 2.11526971860025 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36431.413 -36431.413 -36729.736 -36729.736 288.527 288.527 161072.04 161072.04 523.87762 523.87762 20000 -36427.292 -36427.292 -36729.055 -36729.055 291.85376 291.85376 161096.97 161096.97 418.78325 418.78325 Loop time of 78.1357 on 1 procs for 1000 steps with 8000 atoms Performance: 1.106 ns/day, 21.704 hours/ns, 12.798 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.131 | 77.131 | 77.131 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.80821 | 0.80821 | 0.80821 | 0.0 | 1.03 Other | | 0.09387 | | | 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 28.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.307986360888, Press = 1.20432554026943 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36427.292 -36427.292 -36729.055 -36729.055 291.85376 291.85376 161096.97 161096.97 418.78325 418.78325 21000 -36425.504 -36425.504 -36727.035 -36727.035 291.6295 291.6295 161078.75 161078.75 631.11607 631.11607 Loop time of 76.0032 on 1 procs for 1000 steps with 8000 atoms Performance: 1.137 ns/day, 21.112 hours/ns, 13.157 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 | 74.927 | 74.927 | 74.927 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18361 | 0.18361 | 0.18361 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.85866 | 0.85866 | 0.85866 | 0.0 | 1.13 Other | | 0.03393 | | | 0.04 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.212025880608, Press = 1.073485873578 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.616 | 4.616 | 4.616 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36425.504 -36425.504 -36727.035 -36727.035 291.6295 291.6295 161078.75 161078.75 631.11607 631.11607 22000 -36422.993 -36422.993 -36722.617 -36722.617 289.78507 289.78507 161147.87 161147.87 164.49609 164.49609 Loop time of 71.7447 on 1 procs for 1000 steps with 8000 atoms Performance: 1.204 ns/day, 19.929 hours/ns, 13.938 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.957 | 70.957 | 70.957 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082958 | 0.082958 | 0.082958 | 0.0 | 0.12 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.61103 | 0.61103 | 0.61103 | 0.0 | 0.85 Other | | 0.09407 | | | 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15433667667, Press = 0.829531532061518 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36422.993 -36422.993 -36722.617 -36722.617 289.78507 289.78507 161147.87 161147.87 164.49609 164.49609 23000 -36418.085 -36418.085 -36722.294 -36722.294 294.2189 294.2189 161129.14 161129.14 344.3541 344.3541 Loop time of 71.8611 on 1 procs for 1000 steps with 8000 atoms Performance: 1.202 ns/day, 19.961 hours/ns, 13.916 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.851 | 70.851 | 70.851 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.79202 | 0.79202 | 0.79202 | 0.0 | 1.10 Other | | 0.114 | | | 0.16 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149510726944, Press = 0.681748573256917 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36418.085 -36418.085 -36722.294 -36722.294 294.2189 294.2189 161129.14 161129.14 344.3541 344.3541 24000 -36427.208 -36427.208 -36725.78 -36725.78 288.76803 288.76803 161135.88 161135.88 130.12456 130.12456 Loop time of 69.4083 on 1 procs for 1000 steps with 8000 atoms Performance: 1.245 ns/day, 19.280 hours/ns, 14.408 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.379 | 68.379 | 68.379 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08424 | 0.08424 | 0.08424 | 0.0 | 0.12 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.80006 | 0.80006 | 0.80006 | 0.0 | 1.15 Other | | 0.1448 | | | 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: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 28.0012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20807746844, Press = 0.445746354107951 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36427.208 -36427.208 -36725.78 -36725.78 288.76803 288.76803 161135.88 161135.88 130.12456 130.12456 25000 -36424.75 -36424.75 -36725.261 -36725.261 290.64332 290.64332 161109.13 161109.13 334.8962 334.8962 Loop time of 66.2118 on 1 procs for 1000 steps with 8000 atoms Performance: 1.305 ns/day, 18.392 hours/ns, 15.103 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.505 | 65.505 | 65.505 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11495 | 0.11495 | 0.11495 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.48768 | 0.48768 | 0.48768 | 0.0 | 0.74 Other | | 0.1037 | | | 0.16 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.242234284441, Press = 0.38752673874901 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36424.75 -36424.75 -36725.261 -36725.261 290.64332 290.64332 161109.13 161109.13 334.8962 334.8962 26000 -36427.742 -36427.742 -36727.08 -36727.08 289.5091 289.5091 161143.53 161143.53 242.05745 242.05745 Loop time of 63.3252 on 1 procs for 1000 steps with 8000 atoms Performance: 1.364 ns/day, 17.590 hours/ns, 15.791 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.537 | 62.537 | 62.537 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14527 | 0.14527 | 0.14527 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.52791 | 0.52791 | 0.52791 | 0.0 | 0.83 Other | | 0.1153 | | | 0.18 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: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.0015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.187570529054, Press = 0.679206071724427 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36427.742 -36427.742 -36727.08 -36727.08 289.5091 289.5091 161143.53 161143.53 242.05745 242.05745 27000 -36427.749 -36427.749 -36734.26 -36734.26 296.44546 296.44546 161131.37 161131.37 252.48241 252.48241 Loop time of 64.5167 on 1 procs for 1000 steps with 8000 atoms Performance: 1.339 ns/day, 17.921 hours/ns, 15.500 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 | 63.749 | 63.749 | 63.749 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065424 | 0.065424 | 0.065424 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.62658 | 0.62658 | 0.62658 | 0.0 | 0.97 Other | | 0.07549 | | | 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: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.169214868705, Press = 1.08651579252237 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36427.749 -36427.749 -36734.26 -36734.26 296.44546 296.44546 161131.37 161131.37 252.48241 252.48241 28000 -36417.987 -36417.987 -36725.594 -36725.594 297.50648 297.50648 161192.77 161192.77 29.608099 29.608099 Loop time of 63.4729 on 1 procs for 1000 steps with 8000 atoms Performance: 1.361 ns/day, 17.631 hours/ns, 15.755 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.786 | 62.786 | 62.786 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084326 | 0.084326 | 0.084326 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54798 | 0.54798 | 0.54798 | 0.0 | 0.86 Other | | 0.05467 | | | 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 = 293.180971966042, Press = 1.43793446494381 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36417.987 -36417.987 -36725.594 -36725.594 297.50648 297.50648 161192.77 161192.77 29.608099 29.608099 29000 -36426.659 -36426.659 -36728.776 -36728.776 292.19652 292.19652 161215.87 161215.87 -160.95763 -160.95763 Loop time of 63.3285 on 1 procs for 1000 steps with 8000 atoms Performance: 1.364 ns/day, 17.591 hours/ns, 15.791 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.571 | 62.571 | 62.571 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12501 | 0.12501 | 0.12501 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.59802 | 0.59802 | 0.59802 | 0.0 | 0.94 Other | | 0.03458 | | | 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.238959468936, Press = 1.02285138885222 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36426.659 -36426.659 -36728.776 -36728.776 292.19652 292.19652 161215.87 161215.87 -160.95763 -160.95763 30000 -36422.415 -36422.415 -36729.667 -36729.667 297.1636 297.1636 161260.8 161260.8 -421.41918 -421.41918 Loop time of 58.8457 on 1 procs for 1000 steps with 8000 atoms Performance: 1.468 ns/day, 16.346 hours/ns, 16.994 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.231 | 58.231 | 58.231 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.45444 | 0.45444 | 0.45444 | 0.0 | 0.77 Other | | 0.05537 | | | 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 = 293.251535671272, Press = 0.742992194081811 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36422.415 -36422.415 -36729.667 -36729.667 297.1636 297.1636 161260.8 161260.8 -421.41918 -421.41918 31000 -36425.817 -36425.817 -36727.68 -36727.68 291.95038 291.95038 161229.72 161229.72 -297.61549 -297.61549 Loop time of 61.3201 on 1 procs for 1000 steps with 8000 atoms Performance: 1.409 ns/day, 17.033 hours/ns, 16.308 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.714 | 60.714 | 60.714 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084792 | 0.084792 | 0.084792 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4663 | 0.4663 | 0.4663 | 0.0 | 0.76 Other | | 0.05533 | | | 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201246007776, Press = 0.470420634444267 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36425.817 -36425.817 -36727.68 -36727.68 291.95038 291.95038 161229.72 161229.72 -297.61549 -297.61549 32000 -36432.91 -36432.91 -36732.797 -36732.797 290.03942 290.03942 161256.54 161256.54 -434.6465 -434.6465 Loop time of 60.0068 on 1 procs for 1000 steps with 8000 atoms Performance: 1.440 ns/day, 16.669 hours/ns, 16.665 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.476 | 59.476 | 59.476 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063982 | 0.063982 | 0.063982 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43211 | 0.43211 | 0.43211 | 0.0 | 0.72 Other | | 0.03425 | | | 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188080838932, Press = 0.405153335200827 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36432.91 -36432.91 -36732.797 -36732.797 290.03942 290.03942 161256.54 161256.54 -434.6465 -434.6465 33000 -36427.363 -36427.363 -36734.117 -36734.117 296.6808 296.6808 161290.11 161290.11 -688.54058 -688.54058 Loop time of 61.5948 on 1 procs for 1000 steps with 8000 atoms Performance: 1.403 ns/day, 17.110 hours/ns, 16.235 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.882 | 60.882 | 60.882 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50177 | 0.50177 | 0.50177 | 0.0 | 0.81 Other | | 0.1055 | | | 0.17 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 = 293.122919189763, Press = 0.266980478390201 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36427.363 -36427.363 -36734.117 -36734.117 296.6808 296.6808 161290.11 161290.11 -688.54058 -688.54058 34000 -36428.834 -36428.834 -36727.208 -36727.208 288.5768 288.5768 161319.85 161319.85 -924.01351 -924.01351 Loop time of 51.4717 on 1 procs for 1000 steps with 8000 atoms Performance: 1.679 ns/day, 14.298 hours/ns, 19.428 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.88 | 50.88 | 50.88 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045475 | 0.045475 | 0.045475 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.51073 | 0.51073 | 0.51073 | 0.0 | 0.99 Other | | 0.03562 | | | 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116008502142, Press = 0.204420438439038 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36428.834 -36428.834 -36727.208 -36727.208 288.5768 288.5768 161319.85 161319.85 -924.01351 -924.01351 35000 -36427.937 -36427.937 -36729.602 -36729.602 291.75863 291.75863 161290.3 161290.3 -805.87941 -805.87941 Loop time of 53.7183 on 1 procs for 1000 steps with 8000 atoms Performance: 1.608 ns/day, 14.922 hours/ns, 18.616 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.12 | 53.12 | 53.12 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045245 | 0.045245 | 0.045245 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.49794 | 0.49794 | 0.49794 | 0.0 | 0.93 Other | | 0.05518 | | | 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 161179.255319711 LAMMPS calculation completed