LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1638795 3.1638795 3.1638795 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.638795 31.638795 31.638795) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 31670.855213091 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17244.253 -17244.253 -17320 -17320 293.15 293.15 31670.855 31670.855 2554.5905 2554.5905 1000 -17166.536 -17166.536 -17243.67 -17243.67 298.51793 298.51793 31814.954 31814.954 -2786.6843 -2786.6843 Loop time of 62.2483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.388 ns/day, 17.291 hours/ns, 16.065 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.024 | 62.024 | 62.024 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046992 | 0.046992 | 0.046992 | 0.0 | 0.08 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.16579 | 0.16579 | 0.16579 | 0.0 | 0.27 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17166.536 -17166.536 -17243.67 -17243.67 298.51793 298.51793 31814.954 31814.954 -2786.6843 -2786.6843 2000 -17165.974 -17165.974 -17241.119 -17241.119 290.81821 290.81821 31744.114 31744.114 4286.8999 4286.8999 Loop time of 57.6203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.006 hours/ns, 17.355 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.439 | 57.439 | 57.439 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046262 | 0.046262 | 0.046262 | 0.0 | 0.08 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.12409 | 0.12409 | 0.12409 | 0.0 | 0.22 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127968.0 ave 127968 max 127968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127968 Ave neighs/atom = 63.984000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17165.974 -17165.974 -17241.119 -17241.119 290.81821 290.81821 31744.114 31744.114 4286.8999 4286.8999 3000 -17168.344 -17168.344 -17249.185 -17249.185 312.86429 312.86429 31802.815 31802.815 -2454.393 -2454.393 Loop time of 52.3006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.652 ns/day, 14.528 hours/ns, 19.120 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.108 | 52.108 | 52.108 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026327 | 0.026327 | 0.026327 | 0.0 | 0.05 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.13578 | 0.13578 | 0.13578 | 0.0 | 0.26 Other | | 0.0309 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17168.344 -17168.344 -17249.185 -17249.185 312.86429 312.86429 31802.815 31802.815 -2454.393 -2454.393 4000 -17166.618 -17166.618 -17237.316 -17237.316 273.61111 273.61111 31779.683 31779.683 1107.9354 1107.9354 Loop time of 53.1305 on 1 procs for 1000 steps with 2000 atoms Performance: 1.626 ns/day, 14.758 hours/ns, 18.822 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.941 | 52.941 | 52.941 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067185 | 0.067185 | 0.067185 | 0.0 | 0.13 Output | 5.42e-05 | 5.42e-05 | 5.42e-05 | 0.0 | 0.00 Modify | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.21 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17166.618 -17166.618 -17237.316 -17237.316 273.61111 273.61111 31779.683 31779.683 1107.9354 1107.9354 5000 -17167.204 -17167.204 -17246.729 -17246.729 307.77053 307.77053 31783.498 31783.498 -20.941377 -20.941377 Loop time of 52.0784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.659 ns/day, 14.466 hours/ns, 19.202 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.895 | 51.895 | 51.895 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046565 | 0.046565 | 0.046565 | 0.0 | 0.09 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.24 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.517255534733, Press = -84.774520292651 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17167.204 -17167.204 -17246.729 -17246.729 307.77053 307.77053 31783.498 31783.498 -20.941377 -20.941377 6000 -17166.255 -17166.255 -17244.377 -17244.377 302.33782 302.33782 31824.01 31824.01 -3956.8077 -3956.8077 Loop time of 53.8006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.945 hours/ns, 18.587 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.574 | 53.574 | 53.574 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086422 | 0.086422 | 0.086422 | 0.0 | 0.16 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12879 | 0.12879 | 0.12879 | 0.0 | 0.24 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836170139531, Press = 29.2235775363889 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17166.255 -17166.255 -17244.377 -17244.377 302.33782 302.33782 31824.01 31824.01 -3956.8077 -3956.8077 7000 -17168.766 -17168.766 -17239.802 -17239.802 274.91639 274.91639 31759.232 31759.232 2750.5421 2750.5421 Loop time of 50.7921 on 1 procs for 1000 steps with 2000 atoms Performance: 1.701 ns/day, 14.109 hours/ns, 19.688 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.607 | 50.607 | 50.607 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046176 | 0.046176 | 0.046176 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.21 Other | | 0.03096 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.229394868075, Press = 41.6123178579215 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17168.766 -17168.766 -17239.802 -17239.802 274.91639 274.91639 31759.232 31759.232 2750.5421 2750.5421 8000 -17166.439 -17166.439 -17247.665 -17247.665 314.35268 314.35268 31773.369 31773.369 808.5682 808.5682 Loop time of 51.6847 on 1 procs for 1000 steps with 2000 atoms Performance: 1.672 ns/day, 14.357 hours/ns, 19.348 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.508 | 51.508 | 51.508 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02612 | 0.02612 | 0.02612 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1396 | 0.1396 | 0.1396 | 0.0 | 0.27 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873849464714, Press = -14.9901762712637 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17166.439 -17166.439 -17247.665 -17247.665 314.35268 314.35268 31773.369 31773.369 808.5682 808.5682 9000 -17167.973 -17167.973 -17245.133 -17245.133 298.61998 298.61998 31817.37 31817.37 -3214.8939 -3214.8939 Loop time of 55.1801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.566 ns/day, 15.328 hours/ns, 18.122 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.979 | 54.979 | 54.979 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046654 | 0.046654 | 0.046654 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14329 | 0.14329 | 0.14329 | 0.0 | 0.26 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.492328622266, Press = -1.04157897832786 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17167.973 -17167.973 -17245.133 -17245.133 298.61998 298.61998 31817.37 31817.37 -3214.8939 -3214.8939 10000 -17167.002 -17167.002 -17246.148 -17246.148 306.30574 306.30574 31773.421 31773.421 1079.2735 1079.2735 Loop time of 53.6445 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.901 hours/ns, 18.641 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.368 | 53.368 | 53.368 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.21952 | 0.21952 | 0.21952 | 0.0 | 0.41 Other | | 0.03093 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78260276038, Press = 27.0207646877955 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17167.002 -17167.002 -17246.148 -17246.148 306.30574 306.30574 31773.421 31773.421 1079.2735 1079.2735 11000 -17166.844 -17166.844 -17241.545 -17241.545 289.1006 289.1006 31789.213 31789.213 -191.04892 -191.04892 Loop time of 49.6794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.739 ns/day, 13.800 hours/ns, 20.129 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.524 | 49.524 | 49.524 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.11261 | 0.11261 | 0.11261 | 0.0 | 0.23 Other | | 0.01645 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.595870955514, Press = -2.51571171952861 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17166.844 -17166.844 -17241.545 -17241.545 289.1006 289.1006 31789.213 31789.213 -191.04892 -191.04892 12000 -17167.606 -17167.606 -17242.95 -17242.95 291.58753 291.58753 31773.638 31773.638 1054.4965 1054.4965 Loop time of 49.057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.627 hours/ns, 20.384 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.89 | 48.89 | 48.89 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.26 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981926307102, Press = 7.46403633811501 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17167.606 -17167.606 -17242.95 -17242.95 291.58753 291.58753 31773.638 31773.638 1054.4965 1054.4965 13000 -17164.187 -17164.187 -17243.273 -17243.273 306.07286 306.07286 31797.269 31797.269 -1087.1566 -1087.1566 Loop time of 46.3449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.864 ns/day, 12.874 hours/ns, 21.577 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.165 | 46.165 | 46.165 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049195 | 0.049195 | 0.049195 | 0.0 | 0.11 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11993 | 0.11993 | 0.11993 | 0.0 | 0.26 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952.0 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.105268462826, Press = 10.0532041762593 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17164.187 -17164.187 -17243.273 -17243.273 306.07286 306.07286 31797.269 31797.269 -1087.1566 -1087.1566 14000 -17170.506 -17170.506 -17245.351 -17245.351 289.6547 289.6547 31790.811 31790.811 -954.87295 -954.87295 Loop time of 49.1855 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.663 hours/ns, 20.331 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.038 | 49.038 | 49.038 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046237 | 0.046237 | 0.046237 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.090004 | 0.090004 | 0.090004 | 0.0 | 0.18 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906.0 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033655722285, Press = -1.90641481235584 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17170.506 -17170.506 -17245.351 -17245.351 289.6547 289.6547 31790.811 31790.811 -954.87295 -954.87295 15000 -17167.982 -17167.982 -17244.577 -17244.577 296.42878 296.42878 31814.328 31814.328 -2954.2686 -2954.2686 Loop time of 48.201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.792 ns/day, 13.389 hours/ns, 20.746 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.993 | 47.993 | 47.993 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046444 | 0.046444 | 0.046444 | 0.0 | 0.10 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.31 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.077614771419, Press = 13.4418922585263 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17167.982 -17167.982 -17244.577 -17244.577 296.42878 296.42878 31814.328 31814.328 -2954.2686 -2954.2686 16000 -17164.051 -17164.051 -17243.623 -17243.623 307.95119 307.95119 31752.224 31752.224 3371.1937 3371.1937 Loop time of 43.9384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.205 hours/ns, 22.759 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.775 | 43.775 | 43.775 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12613 | 0.12613 | 0.12613 | 0.0 | 0.29 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.186219588762, Press = 7.2925174626695 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17164.051 -17164.051 -17243.623 -17243.623 307.95119 307.95119 31752.224 31752.224 3371.1937 3371.1937 17000 -17164.743 -17164.743 -17244.427 -17244.427 308.38651 308.38651 31772.582 31772.582 1203.841 1203.841 Loop time of 44.3106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.950 ns/day, 12.309 hours/ns, 22.568 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.122 | 44.122 | 44.122 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066403 | 0.066403 | 0.066403 | 0.0 | 0.15 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.11125 | 0.11125 | 0.11125 | 0.0 | 0.25 Other | | 0.0111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.320353637638, Press = 1.67813988014509 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17164.743 -17164.743 -17244.427 -17244.427 308.38651 308.38651 31772.582 31772.582 1203.841 1203.841 18000 -17166.741 -17166.741 -17245.234 -17245.234 303.77569 303.77569 31809.023 31809.023 -2434.9119 -2434.9119 Loop time of 44.0983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.250 hours/ns, 22.677 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.911 | 43.911 | 43.911 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026139 | 0.026139 | 0.026139 | 0.0 | 0.06 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.34 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127974.0 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.335461099399, Press = 4.64596180380651 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17166.741 -17166.741 -17245.234 -17245.234 303.77569 303.77569 31809.023 31809.023 -2434.9119 -2434.9119 19000 -17165.612 -17165.612 -17240.889 -17240.889 291.32871 291.32871 31773.31 31773.31 1320.2819 1320.2819 Loop time of 42.7654 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.879 hours/ns, 23.383 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.559 | 42.559 | 42.559 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046444 | 0.046444 | 0.046444 | 0.0 | 0.11 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.35 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952.0 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.452057700995, Press = 7.10338402775734 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17165.612 -17165.612 -17240.889 -17240.889 291.32871 291.32871 31773.31 31773.31 1320.2819 1320.2819 20000 -17165.593 -17165.593 -17243.195 -17243.195 300.32925 300.32925 31786.722 31786.722 -86.640894 -86.640894 Loop time of 41.2608 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.461 hours/ns, 24.236 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.111 | 41.111 | 41.111 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026714 | 0.026714 | 0.026714 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.27 Other | | 0.01107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.324334996544, Press = -1.72660640282737 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17165.593 -17165.593 -17243.195 -17243.195 300.32925 300.32925 31786.722 31786.722 -86.640894 -86.640894 21000 -17168.507 -17168.507 -17242.885 -17242.885 287.85029 287.85029 31776.84 31776.84 815.80147 815.80147 Loop time of 42.0744 on 1 procs for 1000 steps with 2000 atoms Performance: 2.054 ns/day, 11.687 hours/ns, 23.767 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.939 | 41.939 | 41.939 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026226 | 0.026226 | 0.026226 | 0.0 | 0.06 Output | 5.96e-05 | 5.96e-05 | 5.96e-05 | 0.0 | 0.00 Modify | 0.098132 | 0.098132 | 0.098132 | 0.0 | 0.23 Other | | 0.0109 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.25949310258, Press = 6.21728151157064 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17168.507 -17168.507 -17242.885 -17242.885 287.85029 287.85029 31776.84 31776.84 815.80147 815.80147 22000 -17166.114 -17166.114 -17240 -17240 285.94659 285.94659 31779.373 31779.373 940.04063 940.04063 Loop time of 42.0128 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.670 hours/ns, 23.802 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.864 | 41.864 | 41.864 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026723 | 0.026723 | 0.026723 | 0.0 | 0.06 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.26 Other | | 0.01138 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.170835198294, Press = 2.42131229217331 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17166.114 -17166.114 -17240 -17240 285.94659 285.94659 31779.373 31779.373 940.04063 940.04063 23000 -17170.789 -17170.789 -17245.802 -17245.802 290.30895 290.30895 31794.756 31794.756 -1250.7656 -1250.7656 Loop time of 45.183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.912 ns/day, 12.551 hours/ns, 22.132 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.054 | 45.054 | 45.054 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 0.06 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.091215 | 0.091215 | 0.091215 | 0.0 | 0.20 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127962.0 ave 127962 max 127962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127962 Ave neighs/atom = 63.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.027436352393, Press = 3.21388981915472 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17170.789 -17170.789 -17245.802 -17245.802 290.30895 290.30895 31794.756 31794.756 -1250.7656 -1250.7656 24000 -17165.795 -17165.795 -17241.955 -17241.955 294.74687 294.74687 31767.032 31767.032 1867.3148 1867.3148 Loop time of 40.3699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.140 ns/day, 11.214 hours/ns, 24.771 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.224 | 40.224 | 40.224 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02607 | 0.02607 | 0.02607 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.27 Other | | 0.01101 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.967177967413, Press = 3.28974519220443 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17165.795 -17165.795 -17241.955 -17241.955 294.74687 294.74687 31767.032 31767.032 1867.3148 1867.3148 25000 -17170.182 -17170.182 -17243.599 -17243.599 284.1315 284.1315 31817.629 31817.629 -3292.5662 -3292.5662 Loop time of 41.237 on 1 procs for 1000 steps with 2000 atoms Performance: 2.095 ns/day, 11.455 hours/ns, 24.250 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.05 | 41.05 | 41.05 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066376 | 0.066376 | 0.066376 | 0.0 | 0.16 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.27 Other | | 0.01107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127956.0 ave 127956 max 127956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127956 Ave neighs/atom = 63.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946341275754, Press = 3.23245269135827 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17170.182 -17170.182 -17243.599 -17243.599 284.1315 284.1315 31817.629 31817.629 -3292.5662 -3292.5662 26000 -17165.594 -17165.594 -17249.973 -17249.973 326.55399 326.55399 31743.165 31743.165 3664.9813 3664.9813 Loop time of 40.772 on 1 procs for 1000 steps with 2000 atoms Performance: 2.119 ns/day, 11.326 hours/ns, 24.527 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.642 | 40.642 | 40.642 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029087 | 0.029087 | 0.029087 | 0.0 | 0.07 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.089978 | 0.089978 | 0.089978 | 0.0 | 0.22 Other | | 0.01106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873478813414, Press = 1.44413196002215 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17165.594 -17165.594 -17249.973 -17249.973 326.55399 326.55399 31743.165 31743.165 3664.9813 3664.9813 27000 -17164.344 -17164.344 -17240.751 -17240.751 295.70208 295.70208 31819.743 31819.743 -3035.0087 -3035.0087 Loop time of 40.4062 on 1 procs for 1000 steps with 2000 atoms Performance: 2.138 ns/day, 11.224 hours/ns, 24.749 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 | 40.24 | 40.24 | 40.24 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046084 | 0.046084 | 0.046084 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.27 Other | | 0.01092 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127966.0 ave 127966 max 127966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127966 Ave neighs/atom = 63.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925110686243, Press = 2.26982798056379 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17164.344 -17164.344 -17240.751 -17240.751 295.70208 295.70208 31819.743 31819.743 -3035.0087 -3035.0087 28000 -17167.322 -17167.322 -17243.287 -17243.287 293.99429 293.99429 31768.738 31768.738 1555.3883 1555.3883 Loop time of 41.5838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.551 hours/ns, 24.048 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.457 | 41.457 | 41.457 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026921 | 0.026921 | 0.026921 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089379 | 0.089379 | 0.089379 | 0.0 | 0.21 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896784086165, Press = 4.50313422395523 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17167.322 -17167.322 -17243.287 -17243.287 293.99429 293.99429 31768.738 31768.738 1555.3883 1555.3883 29000 -17166.577 -17166.577 -17242.799 -17242.799 294.98636 294.98636 31807.733 31807.733 -2348.6657 -2348.6657 Loop time of 40.5771 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.271 hours/ns, 24.644 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.449 | 40.449 | 40.449 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026497 | 0.026497 | 0.026497 | 0.0 | 0.07 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.090901 | 0.090901 | 0.090901 | 0.0 | 0.22 Other | | 0.01104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891086574615, Press = 0.829227463595895 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17166.577 -17166.577 -17242.799 -17242.799 294.98636 294.98636 31807.733 31807.733 -2348.6657 -2348.6657 30000 -17169.69 -17169.69 -17241.166 -17241.166 276.62202 276.62202 31770.872 31770.872 1538.0835 1538.0835 Loop time of 41.4761 on 1 procs for 1000 steps with 2000 atoms Performance: 2.083 ns/day, 11.521 hours/ns, 24.110 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.346 | 41.346 | 41.346 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026713 | 0.026713 | 0.026713 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.092193 | 0.092193 | 0.092193 | 0.0 | 0.22 Other | | 0.0111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816930574983, Press = 3.22189130516701 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17169.69 -17169.69 -17241.166 -17241.166 276.62202 276.62202 31770.872 31770.872 1538.0835 1538.0835 31000 -17166.011 -17166.011 -17240.393 -17240.393 287.86443 287.86443 31815.018 31815.018 -2719.6535 -2719.6535 Loop time of 41.936 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.649 hours/ns, 23.846 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.783 | 41.783 | 41.783 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11537 | 0.11537 | 0.11537 | 0.0 | 0.28 Other | | 0.01097 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858090205104, Press = 1.42935631386358 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17166.011 -17166.011 -17240.393 -17240.393 287.86443 287.86443 31815.018 31815.018 -2719.6535 -2719.6535 32000 -17167.107 -17167.107 -17244.094 -17244.094 297.94618 297.94618 31781.826 31781.826 319.88694 319.88694 Loop time of 37.3701 on 1 procs for 1000 steps with 2000 atoms Performance: 2.312 ns/day, 10.381 hours/ns, 26.759 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.225 | 37.225 | 37.225 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 0.07 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.29 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940091222641, Press = 2.93342328838441 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17167.107 -17167.107 -17244.094 -17244.094 297.94618 297.94618 31781.826 31781.826 319.88694 319.88694 33000 -17166.833 -17166.833 -17239.507 -17239.507 281.25815 281.25815 31775.413 31775.413 1228.7419 1228.7419 Loop time of 37.733 on 1 procs for 1000 steps with 2000 atoms Performance: 2.290 ns/day, 10.481 hours/ns, 26.502 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.606 | 37.606 | 37.606 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026444 | 0.026444 | 0.026444 | 0.0 | 0.07 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.089348 | 0.089348 | 0.089348 | 0.0 | 0.24 Other | | 0.011 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.951141903283, Press = 2.71689703888706 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17166.833 -17166.833 -17239.507 -17239.507 281.25815 281.25815 31775.413 31775.413 1228.7419 1228.7419 34000 -17164.689 -17164.689 -17242.461 -17242.461 300.98616 300.98616 31799.856 31799.856 -1228.2384 -1228.2384 Loop time of 38.6089 on 1 procs for 1000 steps with 2000 atoms Performance: 2.238 ns/day, 10.725 hours/ns, 25.901 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.443 | 38.443 | 38.443 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026264 | 0.026264 | 0.026264 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12903 | 0.12903 | 0.12903 | 0.0 | 0.33 Other | | 0.01104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980365199203, Press = 1.58179328305744 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17157.516 -17157.516 -17237.534 -17237.534 309.67869 309.67869 31760.269 31760.269 3025.344 3025.344 35000 -17160.888 -17160.888 -17235.871 -17235.871 290.19489 290.19489 31817.562 31817.562 -2525.8304 -2525.8304 Loop time of 38.7621 on 1 procs for 1000 steps with 2000 atoms Performance: 2.229 ns/day, 10.767 hours/ns, 25.798 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.616 | 38.616 | 38.616 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025626 | 0.025626 | 0.025626 | 0.0 | 0.07 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.10968 | 0.10968 | 0.10968 | 0.0 | 0.28 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68460784249, Press = 2.26109157247278 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17160.888 -17160.888 -17235.871 -17235.871 290.19489 290.19489 31817.562 31817.562 -2525.8304 -2525.8304 36000 -17155.431 -17155.431 -17236.912 -17236.912 315.34052 315.34052 31813.156 31813.156 -1950.7969 -1950.7969 Loop time of 35.4203 on 1 procs for 1000 steps with 2000 atoms Performance: 2.439 ns/day, 9.839 hours/ns, 28.232 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.295 | 35.295 | 35.295 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089103 | 0.089103 | 0.089103 | 0.0 | 0.25 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.696627575324, Press = -1.34054126793016 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17155.431 -17155.431 -17236.912 -17236.912 315.34052 315.34052 31813.156 31813.156 -1950.7969 -1950.7969 37000 -17156.849 -17156.849 -17236.274 -17236.274 307.38426 307.38426 31795.003 31795.003 -26.772402 -26.772402 Loop time of 34.6664 on 1 procs for 1000 steps with 2000 atoms Performance: 2.492 ns/day, 9.630 hours/ns, 28.846 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.541 | 34.541 | 34.541 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089232 | 0.089232 | 0.089232 | 0.0 | 0.26 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.738148532774, Press = -0.303267996232767 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17156.849 -17156.849 -17236.274 -17236.274 307.38426 307.38426 31795.003 31795.003 -26.772402 -26.772402 38000 -17154.783 -17154.783 -17234.296 -17234.296 307.72209 307.72209 31788.984 31788.984 755.04492 755.04492 Loop time of 34.6381 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.622 hours/ns, 28.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.511 | 34.511 | 34.511 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027186 | 0.027186 | 0.027186 | 0.0 | 0.08 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.089141 | 0.089141 | 0.089141 | 0.0 | 0.26 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.752874037807, Press = 1.08145044750785 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17154.783 -17154.783 -17234.296 -17234.296 307.72209 307.72209 31788.984 31788.984 755.04492 755.04492 39000 -17156.846 -17156.846 -17235.814 -17235.814 305.61476 305.61476 31836.787 31836.787 -4072.7488 -4072.7488 Loop time of 34.6084 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.613 hours/ns, 28.895 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.483 | 34.483 | 34.483 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025296 | 0.025296 | 0.025296 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088757 | 0.088757 | 0.088757 | 0.0 | 0.26 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.74563449155, Press = 0.545139208890479 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17156.846 -17156.846 -17235.814 -17235.814 305.61476 305.61476 31836.787 31836.787 -4072.7488 -4072.7488 40000 -17155.972 -17155.972 -17241.002 -17241.002 329.07715 329.07715 31781.164 31781.164 969.15803 969.15803 Loop time of 34.6526 on 1 procs for 1000 steps with 2000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.858 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.527 | 34.527 | 34.527 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025554 | 0.025554 | 0.025554 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089037 | 0.089037 | 0.089037 | 0.0 | 0.26 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127908.0 ave 127908 max 127908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127908 Ave neighs/atom = 63.954000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.782342202805, Press = -1.3181340865879 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17155.972 -17155.972 -17241.002 -17241.002 329.07715 329.07715 31781.164 31781.164 969.15803 969.15803 41000 -17153.209 -17153.209 -17235.774 -17235.774 319.53417 319.53417 31770.735 31770.735 2532.0978 2532.0978 Loop time of 34.5239 on 1 procs for 1000 steps with 2000 atoms Performance: 2.503 ns/day, 9.590 hours/ns, 28.965 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.398 | 34.398 | 34.398 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.089963 | 0.089963 | 0.089963 | 0.0 | 0.26 Other | | 0.01082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815691245816, Press = 0.903455302671126 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17153.209 -17153.209 -17235.774 -17235.774 319.53417 319.53417 31770.735 31770.735 2532.0978 2532.0978 42000 -17157.339 -17157.339 -17236.306 -17236.306 305.6101 305.6101 31808.492 31808.492 -1473.8977 -1473.8977 Loop time of 34.5278 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.962 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.402 | 34.402 | 34.402 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 0.07 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.088906 | 0.088906 | 0.088906 | 0.0 | 0.26 Other | | 0.01082 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899652991467, Press = -0.247377484249751 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17157.339 -17157.339 -17236.306 -17236.306 305.6101 305.6101 31808.492 31808.492 -1473.8977 -1473.8977 43000 -17151.571 -17151.571 -17236.441 -17236.441 328.45767 328.45767 31770.87 31770.87 2519.6651 2519.6651 Loop time of 34.436 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.566 hours/ns, 29.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.308 | 34.308 | 34.308 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.091256 | 0.091256 | 0.091256 | 0.0 | 0.27 Other | | 0.01102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943582614477, Press = -0.584686700143114 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17151.571 -17151.571 -17236.441 -17236.441 328.45767 328.45767 31770.87 31770.87 2519.6651 2519.6651 44000 -17157.51 -17157.51 -17235.858 -17235.858 303.21238 303.21238 31777.978 31777.978 1607.6655 1607.6655 Loop time of 34.4972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.505 ns/day, 9.583 hours/ns, 28.988 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.372 | 34.372 | 34.372 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 0.07 Output | 7.22e-05 | 7.22e-05 | 7.22e-05 | 0.0 | 0.00 Modify | 0.088971 | 0.088971 | 0.088971 | 0.0 | 0.26 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127946.0 ave 127946 max 127946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127946 Ave neighs/atom = 63.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008892359248, Press = 2.38357853627673 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17157.51 -17157.51 -17235.858 -17235.858 303.21238 303.21238 31777.978 31777.978 1607.6655 1607.6655 45000 -17154.171 -17154.171 -17230.806 -17230.806 296.58586 296.58586 31815.578 31815.578 -1628.3007 -1628.3007 Loop time of 34.831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.481 ns/day, 9.675 hours/ns, 28.710 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.705 | 34.705 | 34.705 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089533 | 0.089533 | 0.089533 | 0.0 | 0.26 Other | | 0.01096 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 31793.2331868143 LAMMPS calculation completed