LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.1647203 3.1647203 3.1647203 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.647203 31.647203 31.647203) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.647203 31.647203 31.647203) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 31696.1132153923 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_943864507178_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17243.257 -17243.257 -17319.004 -17319.004 293.15 293.15 31696.113 31696.113 2552.5907 2552.5907 1000 -17165.597 -17165.597 -17241.989 -17241.989 295.645 295.645 31823.041 31823.041 -1009.9846 -1009.9846 Loop time of 275.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.434 hours/ns, 3.634 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 | 274.57 | 274.57 | 274.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10715 | 0.10715 | 0.10715 | 0.0 | 0.04 Output | 0.00020514 | 0.00020514 | 0.00020514 | 0.0 | 0.00 Modify | 0.42088 | 0.42088 | 0.42088 | 0.0 | 0.15 Other | | 0.06606 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17165.597 -17165.597 -17241.989 -17241.989 295.645 295.645 31823.041 31823.041 -1009.9846 -1009.9846 2000 -17165.039 -17165.039 -17237.191 -17237.191 279.23703 279.23703 31781.274 31781.274 3196.3421 3196.3421 Loop time of 283.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.651 hours/ns, 3.532 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 | 282.54 | 282.54 | 282.54 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.04 Output | 0.00023372 | 0.00023372 | 0.00023372 | 0.0 | 0.00 Modify | 0.42194 | 0.42194 | 0.42194 | 0.0 | 0.15 Other | | 0.06743 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17165.039 -17165.039 -17237.191 -17237.191 279.23703 279.23703 31781.274 31781.274 3196.3421 3196.3421 3000 -17167.387 -17167.387 -17244.733 -17244.733 299.33638 299.33638 31809.553 31809.553 -257.87609 -257.87609 Loop time of 281.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.266 hours/ns, 3.549 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 | 281.16 | 281.16 | 281.16 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 0.04 Output | 0.00019258 | 0.00019258 | 0.00019258 | 0.0 | 0.00 Modify | 0.42158 | 0.42158 | 0.42158 | 0.0 | 0.15 Other | | 0.06594 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17167.387 -17167.387 -17244.733 -17244.733 299.33638 299.33638 31809.553 31809.553 -257.87609 -257.87609 4000 -17164.685 -17164.685 -17243.296 -17243.296 304.23005 304.23005 31781.626 31781.626 2558.9223 2558.9223 Loop time of 281.433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.176 hours/ns, 3.553 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 | 280.84 | 280.84 | 280.84 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 0.04 Output | 0.00019265 | 0.00019265 | 0.00019265 | 0.0 | 0.00 Modify | 0.41935 | 0.41935 | 0.41935 | 0.0 | 0.15 Other | | 0.06596 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17164.685 -17164.685 -17243.296 -17243.296 304.23005 304.23005 31781.626 31781.626 2558.9223 2558.9223 5000 -17168.038 -17168.038 -17240.148 -17240.148 279.07451 279.07451 31808.946 31808.946 134.93749 134.93749 Loop time of 281.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.163 hours/ns, 3.554 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 | 280.79 | 280.79 | 280.79 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10755 | 0.10755 | 0.10755 | 0.0 | 0.04 Output | 0.00019428 | 0.00019428 | 0.00019428 | 0.0 | 0.00 Modify | 0.42205 | 0.42205 | 0.42205 | 0.0 | 0.15 Other | | 0.06653 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778866463211, Press = -2.25900998936585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17168.038 -17168.038 -17240.148 -17240.148 279.07451 279.07451 31808.946 31808.946 134.93749 134.93749 6000 -17165.14 -17165.14 -17239.11 -17239.11 286.27286 286.27286 31796.732 31796.732 1381.2252 1381.2252 Loop time of 281.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.085 hours/ns, 3.557 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 | 280.49 | 280.49 | 280.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.04 Output | 0.00019624 | 0.00019624 | 0.00019624 | 0.0 | 0.00 Modify | 0.44231 | 0.44231 | 0.44231 | 0.0 | 0.16 Other | | 0.06633 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.318010402601, Press = 56.3919085884334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17165.14 -17165.14 -17239.11 -17239.11 286.27286 286.27286 31796.732 31796.732 1381.2252 1381.2252 7000 -17168.242 -17168.242 -17234.032 -17234.032 254.61339 254.61339 31830.049 31830.049 -1359.4429 -1359.4429 Loop time of 260.375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.326 hours/ns, 3.841 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 | 259.82 | 259.82 | 259.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 0.04 Output | 0.00015454 | 0.00015454 | 0.00015454 | 0.0 | 0.00 Modify | 0.39101 | 0.39101 | 0.39101 | 0.0 | 0.15 Other | | 0.0628 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.023662461657, Press = -7.020786563162ghbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17148.318 -17148.318 -17223.223 -17223.223 289.88809 289.88809 31812.628 31812.628 1591.5708 1591.5708 8000 -17144.073 -17144.073 -17234.064 -17234.064 348.2766 348.2766 31809.121 31809.121 1489.3709 1489.3709 Loop time of 282.471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.464 hours/ns, 3.540 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 | 281.86 | 281.86 | 281.86 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.04 Output | 0.00019567 | 0.00019567 | 0.00019567 | 0.0 | 0.00 Modify | 0.43441 | 0.43441 | 0.43441 | 0.0 | 0.15 Other | | 0.065 | | | 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: 223998.0 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.078387935589, Press = 30.0784262838932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17144.073 -17144.073 -17234.064 -17234.064 348.2766 348.2766 31809.121 31809.121 1489.3709 1489.3709 9000 -17148.322 -17148.322 -17233.432 -17233.432 329.38725 329.38725 31843.808 31843.808 -1700.1758 -1700.1758 Loop time of 275.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.394 hours/ns, 3.636 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 | 274.43 | 274.43 | 274.43 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10653 | 0.10653 | 0.10653 | 0.0 | 0.04 Output | 0.00015562 | 0.00015562 | 0.00015562 | 0.0 | 0.00 Modify | 0.41998 | 0.41998 | 0.41998 | 0.0 | 0.15 Other | | 0.06404 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.158477210143, Press = 4.54823303738636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17148.322 -17148.322 -17233.432 -17233.432 329.38725 329.38725 31843.808 31843.808 -1700.1758 -1700.1758 10000 -17141.849 -17141.849 -17230.879 -17230.879 344.55381 344.55381 31894.352 31894.352 -6431.1273 -6431.1273 Loop time of 281.254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.307 ns/day, 78.126 hours/ns, 3.556 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 | 280.65 | 280.65 | 280.65 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 0.04 Output | 0.00019424 | 0.00019424 | 0.00019424 | 0.0 | 0.00 Modify | 0.43273 | 0.43273 | 0.43273 | 0.0 | 0.15 Other | | 0.06593 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.248446014588, Press = 12.4369345444944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17141.849 -17141.849 -17230.879 -17230.879 344.55381 344.55381 31894.352 31894.352 -6431.1273 -6431.1273 11000 -17142.463 -17142.463 -17234.316 -17234.316 355.48292 355.48292 31858.894 31858.894 -3077.7031 -3077.7031 Loop time of 283.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.625 hours/ns, 3.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.43 | 282.43 | 282.43 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10844 | 0.10844 | 0.10844 | 0.0 | 0.04 Output | 0.0001852 | 0.0001852 | 0.0001852 | 0.0 | 0.00 Modify | 0.43943 | 0.43943 | 0.43943 | 0.0 | 0.16 Other | | 0.06689 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.289677976872, Press = 16.8324878423392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17142.463 -17142.463 -17234.316 -17234.316 355.48292 355.48292 31858.894 31858.894 -3077.7031 -3077.7031 12000 -17141.312 -17141.312 -17229.341 -17229.341 340.6804 340.6804 31879.438 31879.438 -5019.9884 -5019.9884 Loop time of 262.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 72.897 hours/ns, 3.811 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 | 261.87 | 261.87 | 261.87 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.04 Output | 0.00015503 | 0.00015503 | 0.00015503 | 0.0 | 0.00 Modify | 0.39256 | 0.39256 | 0.39256 | 0.0 | 0.15 Other | | 0.06283 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862206276511, Press = 17.4891742913858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17141.312 -17141.312 -17229.341 -17229.341 340.6804 340.6804 31879.438 31879.438 -5019.9884 -5019.9884 13000 -17145.976 -17145.976 -17231.695 -17231.695 331.74311 331.74311 31848 31848 -2178.7647 -2178.7647 Loop time of 264.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.326 ns/day, 73.572 hours/ns, 3.776 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 | 264.29 | 264.29 | 264.29 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.04 Output | 0.00019317 | 0.00019317 | 0.00019317 | 0.0 | 0.00 Modify | 0.39994 | 0.39994 | 0.39994 | 0.0 | 0.15 Other | | 0.06319 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.16714609726, Press = 12.422746783192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17145.976 -17145.976 -17231.695 -17231.695 331.74311 331.74311 31848 31848 -2178.7647 -2178.7647 14000 -17144.265 -17144.265 -17231.291 -17231.291 336.80103 336.80103 31817.578 31817.578 800.76024 800.76024 Loop time of 284.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.938 hours/ns, 3.519 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 | 283.55 | 283.55 | 283.55 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11119 | 0.11119 | 0.11119 | 0.0 | 0.04 Output | 0.00017041 | 0.00017041 | 0.00017041 | 0.0 | 0.00 Modify | 0.44726 | 0.44726 | 0.44726 | 0.0 | 0.16 Other | | 0.0665 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.287190882283, Press = 10.4442137840916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17144.265 -17144.265 -17231.291 -17231.291 336.80103 336.80103 31817.578 31817.578 800.76024 800.76024 15000 -17145.149 -17145.149 -17230.376 -17230.376 329.83719 329.83719 31818.251 31818.251 716.05976 716.05976 Loop time of 283.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.757 hours/ns, 3.527 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 | 282.91 | 282.91 | 282.91 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.04 Output | 0.00020093 | 0.00020093 | 0.00020093 | 0.0 | 0.00 Modify | 0.44036 | 0.44036 | 0.44036 | 0.0 | 0.16 Other | | 0.06534 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.262471249176, Press = 13.2370084901032 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17145.149 -17145.149 -17230.376 -17230.376 329.83719 329.83719 31818.251 31818.251 716.05976 716.05976 16000 -17149.144 -17149.144 -17230.906 -17230.906 316.42731 316.42731 31807.957 31807.957 1538.3947 1538.3947 Loop time of 283.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.698 hours/ns, 3.530 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.7 | 282.7 | 282.7 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.04 Output | 0.00015768 | 0.00015768 | 0.00015768 | 0.0 | 0.00 Modify | 0.43841 | 0.43841 | 0.43841 | 0.0 | 0.15 Other | | 0.06623 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.124818012346, Press = 11.4051644468645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17149.144 -17149.144 -17230.906 -17230.906 316.42731 316.42731 31807.957 31807.957 1538.3947 1538.3947 17000 -17145.381 -17145.381 -17229.838 -17229.838 326.85996 326.85996 31781.46 31781.46 4312.8425 4312.8425 Loop time of 283.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.631 hours/ns, 3.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.45 | 282.45 | 282.45 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 0.04 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.44027 | 0.44027 | 0.44027 | 0.0 | 0.16 Other | | 0.06599 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951820092228, Press = 7.36417257496061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17145.381 -17145.381 -17229.838 -17229.838 326.85996 326.85996 31781.46 31781.46 4312.8425 4312.8425 18000 -17145.991 -17145.991 -17230.52 -17230.52 327.1369 327.1369 31813.94 31813.94 1096.6197 1096.6197 Loop time of 283.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.683 hours/ns, 3.530 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.65 | 282.65 | 282.65 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.04 Output | 0.00015498 | 0.00015498 | 0.00015498 | 0.0 | 0.00 Modify | 0.43965 | 0.43965 | 0.43965 | 0.0 | 0.16 Other | | 0.06597 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859303540242, Press = 2.66521712801041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17145.991 -17145.991 -17230.52 -17230.52 327.1369 327.1369 31813.94 31813.94 1096.6197 1096.6197 19000 -17145.725 -17145.725 -17235.368 -17235.368 346.92974 346.92974 31798.516 31798.516 2204.8701 2204.8701 Loop time of 283.927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.869 hours/ns, 3.522 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 | 283.31 | 283.31 | 283.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11006 | 0.11006 | 0.11006 | 0.0 | 0.04 Output | 0.0001968 | 0.0001968 | 0.0001968 | 0.0 | 0.00 Modify | 0.43892 | 0.43892 | 0.43892 | 0.0 | 0.15 Other | | 0.066 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846305347903, Press = 1.89718748476807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17145.725 -17145.725 -17235.368 -17235.368 346.92974 346.92974 31798.516 31798.516 2204.8701 2204.8701 20000 -17144.016 -17144.016 -17229.735 -17229.735 331.74237 331.74237 31821.135 31821.135 452.10999 452.10999 Loop time of 283.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.843 hours/ns, 3.523 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 | 283.22 | 283.22 | 283.22 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.04 Output | 0.0002016 | 0.0002016 | 0.0002016 | 0.0 | 0.00 Modify | 0.43744 | 0.43744 | 0.43744 | 0.0 | 0.15 Other | | 0.06572 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800187218397, Press = 1.11463382101941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17144.016 -17144.016 -17229.735 -17229.735 331.74237 331.74237 31821.135 31821.135 452.10999 452.10999 21000 -17149.349 -17149.349 -17230.07 -17230.07 312.40112 312.40112 31829.976 31829.976 -569.14328 -569.14328 Loop time of 283.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.768 hours/ns, 3.527 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 | 282.95 | 282.95 | 282.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.04 Output | 0.00019711 | 0.00019711 | 0.00019711 | 0.0 | 0.00 Modify | 0.43913 | 0.43913 | 0.43913 | 0.0 | 0.15 Other | | 0.06604 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652237332415, Press = 5.34534537238879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17149.349 -17149.349 -17230.07 -17230.07 312.40112 312.40112 31829.976 31829.976 -569.14328 -569.14328 22000 -17146.439 -17146.439 -17234.455 -17234.455 340.62813 340.62813 31805.661 31805.661 1607.98 1607.98 Loop time of 283.109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.641 hours/ns, 3.532 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.49 | 282.49 | 282.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 0.04 Output | 0.00019397 | 0.00019397 | 0.00019397 | 0.0 | 0.00 Modify | 0.44257 | 0.44257 | 0.44257 | 0.0 | 0.16 Other | | 0.06659 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.502951749948, Press = 2.55397213321222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17146.439 -17146.439 -17234.455 -17234.455 340.62813 340.62813 31805.661 31805.661 1607.98 1607.98 23000 -17145.498 -17145.498 -17229.714 -17229.714 325.92386 325.92386 31805.013 31805.013 1991.5797 1991.5797 Loop time of 283.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.866 hours/ns, 3.522 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 | 283.3 | 283.3 | 283.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.04 Output | 0.00015645 | 0.00015645 | 0.00015645 | 0.0 | 0.00 Modify | 0.44112 | 0.44112 | 0.44112 | 0.0 | 0.16 Other | | 0.06607 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.497860468428, Press = 2.02493941448091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17145.498 -17145.498 -17229.714 -17229.714 325.92386 325.92386 31805.013 31805.013 1991.5797 1991.5797 24000 -17145.656 -17145.656 -17227.105 -17227.105 315.21705 315.21705 31833.058 31833.058 -475.85739 -475.85739 Loop time of 284.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.951 hours/ns, 3.518 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 | 283.61 | 283.61 | 283.61 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10947 | 0.10947 | 0.10947 | 0.0 | 0.04 Output | 0.00015464 | 0.00015464 | 0.00015464 | 0.0 | 0.00 Modify | 0.43517 | 0.43517 | 0.43517 | 0.0 | 0.15 Other | | 0.06603 | | | 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: 223998.0 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.499200975714, Press = 4.42137192077753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17145.656 -17145.656 -17227.105 -17227.105 315.21705 315.21705 31833.058 31833.058 -475.85739 -475.85739 25000 -17141.491 -17141.491 -17228.332 -17228.332 336.08613 336.08613 31827.457 31827.457 73.262324 73.262324 Loop time of 284.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 79.059 hours/ns, 3.514 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 | 284 | 284 | 284 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.04 Output | 0.00015475 | 0.00015475 | 0.00015475 | 0.0 | 0.00 Modify | 0.4358 | 0.4358 | 0.4358 | 0.0 | 0.15 Other | | 0.06575 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.692818422838, Press = 3.87791842624346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17141.491 -17141.491 -17228.332 -17228.332 336.08613 336.08613 31827.457 31827.457 73.262324 73.262324 26000 -17145.375 -17145.375 -17233.497 -17233.497 341.03944 341.03944 31788.635 31788.635 3424.796 3424.796 Loop time of 284.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.969 hours/ns, 3.518 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 | 283.67 | 283.67 | 283.67 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11003 | 0.11003 | 0.11003 | 0.0 | 0.04 Output | 0.00020092 | 0.00020092 | 0.00020092 | 0.0 | 0.00 Modify | 0.44317 | 0.44317 | 0.44317 | 0.0 | 0.16 Other | | 0.06655 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769295870372, Press = 1.25247360727286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17145.375 -17145.375 -17233.497 -17233.497 341.03944 341.03944 31788.635 31788.635 3424.796 3424.796 27000 -17144.794 -17144.794 -17231.702 -17231.702 336.3449 336.3449 31818.118 31818.118 763.09049 763.09049 Loop time of 284.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.997 hours/ns, 3.516 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 | 283.77 | 283.77 | 283.77 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 0.04 Output | 0.00019918 | 0.00019918 | 0.00019918 | 0.0 | 0.00 Modify | 0.44427 | 0.44427 | 0.44427 | 0.0 | 0.16 Other | | 0.06622 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790852790672, Press = 2.55758676379725 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17144.794 -17144.794 -17231.702 -17231.702 336.3449 336.3449 31818.118 31818.118 763.09049 763.09049 28000 -17147.326 -17147.326 -17235.245 -17235.245 340.25557 340.25557 31831.386 31831.386 -1047.1513 -1047.1513 Loop time of 283.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.760 hours/ns, 3.527 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 | 282.92 | 282.92 | 282.92 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.04 Output | 0.00015496 | 0.00015496 | 0.00015496 | 0.0 | 0.00 Modify | 0.43949 | 0.43949 | 0.43949 | 0.0 | 0.16 Other | | 0.06613 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749173012362, Press = 2.52598194481463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17147.326 -17147.326 -17235.245 -17235.245 340.25557 340.25557 31831.386 31831.386 -1047.1513 -1047.1513 29000 -17144.339 -17144.339 -17224.798 -17224.798 311.38656 311.38656 31810.372 31810.372 2009.0944 2009.0944 Loop time of 282.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.306 ns/day, 78.408 hours/ns, 3.543 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 | 281.65 | 281.65 | 281.65 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.04 Output | 0.00015581 | 0.00015581 | 0.00015581 | 0.0 | 0.00 Modify | 0.43937 | 0.43937 | 0.43937 | 0.0 | 0.16 Other | | 0.06536 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.728278039167, Press = 3.68245305910879 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17144.339 -17144.339 -17224.798 -17224.798 311.38656 311.38656 31810.372 31810.372 2009.0944 2009.0944 30000 -17149.59 -17149.59 -17236.872 -17236.872 337.79338 337.79338 31776.51 31776.51 4023.3241 4023.3241 Loop time of 283.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.875 hours/ns, 3.522 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 | 283.33 | 283.33 | 283.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.04 Output | 0.0001603 | 0.0001603 | 0.0001603 | 0.0 | 0.00 Modify | 0.44283 | 0.44283 | 0.44283 | 0.0 | 0.16 Other | | 0.06521 | | | 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: 223998.0 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.624945678003, Press = 0.701885900811403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17149.59 -17149.59 -17236.872 -17236.872 337.79338 337.79338 31776.51 31776.51 4023.3241 4023.3241 31000 -17143.483 -17143.483 -17230.154 -17230.154 335.42405 335.42405 31818.635 31818.635 847.51875 847.51875 Loop time of 284.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 79.064 hours/ns, 3.513 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 | 284.01 | 284.01 | 284.01 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 0.04 Output | 0.00018904 | 0.00018904 | 0.00018904 | 0.0 | 0.00 Modify | 0.4412 | 0.4412 | 0.4412 | 0.0 | 0.16 Other | | 0.06617 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.577886928123, Press = -0.158642890102342 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17143.483 -17143.483 -17230.154 -17230.154 335.42405 335.42405 31818.635 31818.635 847.51875 847.51875 32000 -17144.874 -17144.874 -17230.926 -17230.926 333.02914 333.02914 31843.235 31843.235 -1589.811 -1589.811 Loop time of 284.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.137 hours/ns, 3.510 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 | 284.28 | 284.28 | 284.28 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.04 Output | 0.00023959 | 0.00023959 | 0.00023959 | 0.0 | 0.00 Modify | 0.4403 | 0.4403 | 0.4403 | 0.0 | 0.15 Other | | 0.06579 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.595147404576, Press = 1.08557392875575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17144.874 -17144.874 -17230.926 -17230.926 333.02914 333.02914 31843.235 31843.235 -1589.811 -1589.811 33000 -17145.34 -17145.34 -17234.661 -17234.661 345.68027 345.68027 31832.678 31832.678 -944.16375 -944.16375 Loop time of 284.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 78.946 hours/ns, 3.519 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 | 283.59 | 283.59 | 283.59 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 0.04 Output | 0.00021298 | 0.00021298 | 0.00021298 | 0.0 | 0.00 Modify | 0.44082 | 0.44082 | 0.44082 | 0.0 | 0.16 Other | | 0.06531 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.656211075706, Press = 0.816224730627095 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17145.34 -17145.34 -17234.661 -17234.661 345.68027 345.68027 31832.678 31832.678 -944.16375 -944.16375 34000 -17147.436 -17147.436 -17230.253 -17230.253 320.5082 320.5082 31846.579 31846.579 -2095.792 -2095.792 Loop time of 284.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 79.018 hours/ns, 3.515 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 | 283.85 | 283.85 | 283.85 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.04 Output | 0.00015787 | 0.00015787 | 0.00015787 | 0.0 | 0.00 Modify | 0.4405 | 0.4405 | 0.4405 | 0.0 | 0.15 Other | | 0.0656 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746662775923, Press = -0.0803289789880286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17147.436 -17147.436 -17230.253 -17230.253 320.5082 320.5082 31846.579 31846.579 -2095.792 -2095.792 35000 -17144.131 -17144.131 -17227.087 -17227.087 321.04492 321.04492 31873.594 31873.594 -4153.7934 -4153.7934 Loop time of 280.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.816 hours/ns, 3.570 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 | 279.53 | 279.53 | 279.53 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 0.04 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.43156 | 0.43156 | 0.43156 | 0.0 | 0.15 Other | | 0.06552 | | | 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: 223998.0 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803690813696, Press = 0.857474043660675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17144.131 -17144.131 -17227.087 -17227.087 321.04492 321.04492 31873.594 31873.594 -4153.7934 -4153.7934 36000 -17145.673 -17145.673 -17235.382 -17235.382 347.18455 347.18455 31835.194 31835.194 -1227.6419 -1227.6419 Loop time of 267.128 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.202 hours/ns, 3.744 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 | 266.56 | 266.56 | 266.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 0.04 Output | 0.00015511 | 0.00015511 | 0.00015511 | 0.0 | 0.00 Modify | 0.40124 | 0.40124 | 0.40124 | 0.0 | 0.15 Other | | 0.06336 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808926631676, Press = 2.94808977607437 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17145.673 -17145.673 -17235.382 -17235.382 347.18455 347.18455 31835.194 31835.194 -1227.6419 -1227.6419 37000 -17142.898 -17142.898 -17233.217 -17233.217 349.54383 349.54383 31845.661 31845.661 -1951.8887 -1951.8887 Loop time of 260.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.224 hours/ns, 3.846 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 | 259.45 | 259.45 | 259.45 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10186 | 0.10186 | 0.10186 | 0.0 | 0.04 Output | 0.00015549 | 0.00015549 | 0.00015549 | 0.0 | 0.00 Modify | 0.38817 | 0.38817 | 0.38817 | 0.0 | 0.15 Other | | 0.0618 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890989128671, Press = 2.11611736709527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17142.898 -17142.898 -17233.217 -17233.217 349.54383 349.54383 31845.661 31845.661 -1951.8887 -1951.8887 38000 -17144.641 -17144.641 -17229.968 -17229.968 330.22527 330.22527 31816.765 31816.765 918.80053 918.80053 Loop time of 244.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.353 ns/day, 67.968 hours/ns, 4.087 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 | 244.17 | 244.17 | 244.17 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096413 | 0.096413 | 0.096413 | 0.0 | 0.04 Output | 0.00015578 | 0.00015578 | 0.00015578 | 0.0 | 0.00 Modify | 0.35525 | 0.35525 | 0.35525 | 0.0 | 0.15 Other | | 0.06065 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890109607531, Press = 2.02017819581172 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17144.641 -17144.641 -17229.968 -17229.968 330.22527 330.22527 31816.765 31816.765 918.80053 918.80053 39000 -17144.591 -17144.591 -17230.645 -17230.645 333.03885 333.03885 31784.288 31784.288 4038.0411 4038.0411 Loop time of 244.982 on 1 procs for 1000 steps with 2000 atoms Performance: 0.353 ns/day, 68.050 hours/ns, 4.082 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 | 244.47 | 244.47 | 244.47 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096394 | 0.096394 | 0.096394 | 0.0 | 0.04 Output | 0.0001566 | 0.0001566 | 0.0001566 | 0.0 | 0.00 Modify | 0.35378 | 0.35378 | 0.35378 | 0.0 | 0.14 Other | | 0.06071 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9800373654, Press = 1.00969855295611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17144.591 -17144.591 -17230.645 -17230.645 333.03885 333.03885 31784.288 31784.288 4038.0411 4038.0411 40000 -17144.209 -17144.209 -17234.97 -17234.97 351.25131 351.25131 31846.07 31846.07 -2276.6169 -2276.6169 Loop time of 244.528 on 1 procs for 1000 steps with 2000 atoms Performance: 0.353 ns/day, 67.924 hours/ns, 4.090 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 | 244.02 | 244.02 | 244.02 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096504 | 0.096504 | 0.096504 | 0.0 | 0.04 Output | 0.00015629 | 0.00015629 | 0.00015629 | 0.0 | 0.00 Modify | 0.35365 | 0.35365 | 0.35365 | 0.0 | 0.14 Other | | 0.06058 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 31825.571913643 LAMMPS calculation completed ess = 0.654286922113066 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17154.208 -17154.208 -17233.715 -17233.715 307.69874 307.69874 31805.741 31805.741 1437.3047 1437.3047 41000 -17158.288 -17158.288 -17239.876 -17239.876 315.75308 315.75308 31802.388 31802.388 1068.6626 1068.6626 Loop time of 282.874 on 1 procs for 1000 steps with 2000 atoms Performance: 0.305 ns/day, 78.576 hours/ns, 3.535 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 | 282.26 | 282.26 | 282.26 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.04 Output | 0.00015424 | 0.00015424 | 0.00015424 | 0.0 | 0.00 Modify | 0.43921 | 0.43921 | 0.43921 | 0.0 | 0.16 Other | | 0.06674 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192510449023, Press = 0.289133257203104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17158.288 -17158.288 -17239.876 -17239.876 315.75308 315.75308 31802.388 31802.388 1068.6626 1068.6626 42000 -17154.792 -17154.792 -17235.546 -17235.546 312.52702 312.52702 31812.168 31812.168 638.8631 638.8631 Loop time of 285.781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.302 ns/day, 79.384 hours/ns, 3.499 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 | 285.16 | 285.16 | 285.16 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10959 | 0.10959 | 0.10959 | 0.0 | 0.04 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.44286 | 0.44286 | 0.44286 | 0.0 | 0.15 Other | | 0.06819 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.203036369719, Press = 0.625407546973337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17154.792 -17154.792 -17235.546 -17235.546 312.52702 312.52702 31812.168 31812.168 638.8631 638.8631 43000 -17156.975 -17156.975 -17236.153 -17236.153 306.42974 306.42974 31797.717 31797.717 1834.5522 1834.5522 Loop time of 279.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.721 hours/ns, 3.574 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 | 279.19 | 279.19 | 279.19 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.04 Output | 0.00019674 | 0.00019674 | 0.00019674 | 0.0 | 0.00 Modify | 0.43253 | 0.43253 | 0.43253 | 0.0 | 0.15 Other | | 0.06817 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.193301258459, Press = 1.0317789872028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17156.975 -17156.975 -17236.153 -17236.153 306.42974 306.42974 31797.717 31797.717 1834.5522 1834.5522 44000 -17155.682 -17155.682 -17237.982 -17237.982 318.50958 318.50958 31808.876 31808.876 776.35103 776.35103 Loop time of 289.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.298 ns/day, 80.487 hours/ns, 3.451 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 | 289.12 | 289.12 | 289.12 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 0.04 Output | 0.00019573 | 0.00019573 | 0.00019573 | 0.0 | 0.00 Modify | 0.45074 | 0.45074 | 0.45074 | 0.0 | 0.16 Other | | 0.0699 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205514355347, Press = 1.84387906358143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17155.682 -17155.682 -17237.982 -17237.982 318.50958 318.50958 31808.876 31808.876 776.35103 776.35103 45000 -17157.802 -17157.802 -17239.856 -17239.856 317.55618 317.55618 31842.198 31842.198 -2713.1794 -2713.1794 Loop time of 289.711 on 1 procs for 1000 steps with 2000 atoms Performance: 0.298 ns/day, 80.475 hours/ns, 3.452 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 | 289.08 | 289.08 | 289.08 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11181 | 0.11181 | 0.11181 | 0.0 | 0.04 Output | 0.00014895 | 0.00014895 | 0.00014895 | 0.0 | 0.00 Modify | 0.45134 | 0.45134 | 0.45134 | 0.0 | 0.16 Other | | 0.07078 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.201810190628, Press = 1.2533319112059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17157.802 -17157.802 -17239.856 -17239.856 317.55618 317.55618 31842.198 31842.198 -2713.1794 -2713.1794 46000 -17151.78 -17151.78 -17237.184 -17237.184 330.5205 330.5205 31851.692 31851.692 -3136.0574 -3136.0574 Loop time of 290.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.297 ns/day, 80.734 hours/ns, 3.441 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 | 290.01 | 290.01 | 290.01 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11189 | 0.11189 | 0.11189 | 0.0 | 0.04 Output | 0.00015722 | 0.00015722 | 0.00015722 | 0.0 | 0.00 Modify | 0.44943 | 0.44943 | 0.44943 | 0.0 | 0.15 Other | | 0.07014 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.254869562175, Press = -0.320308086338903 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17151.78 -17151.78 -17237.184 -17237.184 330.5205 330.5205 31851.692 31851.692 -3136.0574 -3136.0574 47000 -17157.616 -17157.616 -17240.147 -17240.147 319.40348 319.40348 31827.157 31827.157 -1226.139 -1226.139 Loop time of 288.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.299 ns/day, 80.273 hours/ns, 3.460 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 | 288.35 | 288.35 | 288.35 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 0.04 Output | 0.00015084 | 0.00015084 | 0.00015084 | 0.0 | 0.00 Modify | 0.45682 | 0.45682 | 0.45682 | 0.0 | 0.16 Other | | 0.06962 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 31817.7423452352 LAMMPS calculation completed 77359, Press = 0.280476120684916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17189.228 -17189.228 -17251.993 -17251.993 242.90701 242.90701 31773.487 31773.487 1935.9887 1935.9887 48000 -17185.672 -17185.672 -17252.388 -17252.388 258.19969 258.19969 31793.48 31793.48 84.489994 84.489994 Loop time of 284.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.303 ns/day, 79.106 hours/ns, 3.511 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 | 284.15 | 284.15 | 284.15 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11159 | 0.11159 | 0.11159 | 0.0 | 0.04 Output | 0.00015488 | 0.00015488 | 0.00015488 | 0.0 | 0.00 Modify | 0.4482 | 0.4482 | 0.4482 | 0.0 | 0.16 Other | | 0.06708 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.569898898687, Press = 0.587722826516766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17185.672 -17185.672 -17252.388 -17252.388 258.19969 258.19969 31793.48 31793.48 84.489994 84.489994 49000 -17186.75 -17186.75 -17250.054 -17250.054 244.99043 244.99043 31784.152 31784.152 1108.9129 1108.9129 Loop time of 241.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 67.024 hours/ns, 4.144 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.78 | 240.78 | 240.78 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095599 | 0.095599 | 0.095599 | 0.0 | 0.04 Output | 0.00020178 | 0.00020178 | 0.00020178 | 0.0 | 0.00 Modify | 0.35673 | 0.35673 | 0.35673 | 0.0 | 0.15 Other | | 0.0597 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.548654488565, Press = 1.61548933122668 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17186.75 -17186.75 -17250.054 -17250.054 244.99043 244.99043 31784.152 31784.152 1108.9129 1108.9129 50000 -17187.312 -17187.312 -17253.331 -17253.331 255.50114 255.50114 31836.695 31836.695 -4115.9442 -4115.9442 Loop time of 232.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.612 hours/ns, 4.299 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 | 232.11 | 232.11 | 232.11 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092426 | 0.092426 | 0.092426 | 0.0 | 0.04 Output | 0.0001639 | 0.0001639 | 0.0001639 | 0.0 | 0.00 Modify | 0.34197 | 0.34197 | 0.34197 | 0.0 | 0.15 Other | | 0.05876 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.582813869579, Press = 0.998972099102936 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17187.312 -17187.312 -17253.331 -17253.331 255.50114 255.50114 31836.695 31836.695 -4115.9442 -4115.9442 51000 -17187.596 -17187.596 -17249.928 -17249.928 241.23236 241.23236 31833.591 31833.591 -3639.2081 -3639.2081 Loop time of 230.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.166 hours/ns, 4.329 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 | 230.51 | 230.51 | 230.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092476 | 0.092476 | 0.092476 | 0.0 | 0.04 Output | 0.00018518 | 0.00018518 | 0.00018518 | 0.0 | 0.00 Modify | 0.33796 | 0.33796 | 0.33796 | 0.0 | 0.15 Other | | 0.05854 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.600066589494, Press = -0.262222797833244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17187.596 -17187.596 -17249.928 -17249.928 241.23236 241.23236 31833.591 31833.591 -3639.2081 -3639.2081 52000 -17186.957 -17186.957 -17253.396 -17253.396 257.12774 257.12774 31795.551 31795.551 -153.34814 -153.34814 Loop time of 228.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.383 hours/ns, 4.383 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.69 | 227.69 | 227.69 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092198 | 0.092198 | 0.092198 | 0.0 | 0.04 Output | 0.00014888 | 0.00014888 | 0.00014888 | 0.0 | 0.00 Modify | 0.33415 | 0.33415 | 0.33415 | 0.0 | 0.15 Other | | 0.05805 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.629766967802, Press = 0.0966120331717045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17186.957 -17186.957 -17253.396 -17253.396 257.12774 257.12774 31795.551 31795.551 -153.34814 -153.34814 53000 -17186.121 -17186.121 -17251.936 -17251.936 254.71009 254.71009 31778.378 31778.378 1535.81 1535.81 Loop time of 227.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.215 hours/ns, 4.394 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 | 227.09 | 227.09 | 227.09 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090882 | 0.090882 | 0.090882 | 0.0 | 0.04 Output | 0.00014944 | 0.00014944 | 0.00014944 | 0.0 | 0.00 Modify | 0.33398 | 0.33398 | 0.33398 | 0.0 | 0.15 Other | | 0.05823 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.639367854022, Press = 0.478792444083181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17186.121 -17186.121 -17251.936 -17251.936 254.71009 254.71009 31778.378 31778.378 1535.81 1535.81 54000 -17191.515 -17191.515 -17255.231 -17255.231 246.58409 246.58409 31799.327 31799.327 -938.7927 -938.7927 Loop time of 231.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.287 hours/ns, 4.321 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 | 230.94 | 230.94 | 230.94 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092215 | 0.092215 | 0.092215 | 0.0 | 0.04 Output | 0.00019408 | 0.00019408 | 0.00019408 | 0.0 | 0.00 Modify | 0.34015 | 0.34015 | 0.34015 | 0.0 | 0.15 Other | | 0.05822 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.609202164119, Press = 1.32865233118506 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17191.515 -17191.515 -17255.231 -17255.231 246.58409 246.58409 31799.327 31799.327 -938.7927 -938.7927 55000 -17187.206 -17187.206 -17252.467 -17252.467 252.56638 252.56638 31824.27 31824.27 -2849.9432 -2849.9432 Loop time of 228.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.429 hours/ns, 4.379 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.86 | 227.86 | 227.86 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091252 | 0.091252 | 0.091252 | 0.0 | 0.04 Output | 0.00015643 | 0.00015643 | 0.00015643 | 0.0 | 0.00 Modify | 0.33474 | 0.33474 | 0.33474 | 0.0 | 0.15 Other | | 0.05783 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.547991008723, Press = 1.26842195781408 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17187.206 -17187.206 -17252.467 -17252.467 252.56638 252.56638 31824.27 31824.27 -2849.9432 -2849.9432 56000 -17186.787 -17186.787 -17253.925 -17253.925 259.8329 259.8329 31797.883 31797.883 -497.70347 -497.70347 Loop time of 229.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.727 hours/ns, 4.359 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 | 228.93 | 228.93 | 228.93 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092054 | 0.092054 | 0.092054 | 0.0 | 0.04 Output | 0.00019414 | 0.00019414 | 0.00019414 | 0.0 | 0.00 Modify | 0.33704 | 0.33704 | 0.33704 | 0.0 | 0.15 Other | | 0.05831 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.531930777659, Press = 0.330060716513054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17186.787 -17186.787 -17253.925 -17253.925 259.8329 259.8329 31797.883 31797.883 -497.70347 -497.70347 57000 -17185.551 -17185.551 -17251.621 -17251.621 255.69791 255.69791 31774.734 31774.734 1964.436 1964.436 Loop time of 230.062 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.906 hours/ns, 4.347 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 | 229.57 | 229.57 | 229.57 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09286 | 0.09286 | 0.09286 | 0.0 | 0.04 Output | 0.00014841 | 0.00014841 | 0.00014841 | 0.0 | 0.00 Modify | 0.33832 | 0.33832 | 0.33832 | 0.0 | 0.15 Other | | 0.05815 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.525066453996, Press = 0.92376529864781 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17185.551 -17185.551 -17251.621 -17251.621 255.69791 255.69791 31774.734 31774.734 1964.436 1964.436 58000 -17186.309 -17186.309 -17253.796 -17253.796 261.18076 261.18076 31778.405 31778.405 1451.1852 1451.1852 Loop time of 227.642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.234 hours/ns, 4.393 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 | 227.16 | 227.16 | 227.16 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091857 | 0.091857 | 0.091857 | 0.0 | 0.04 Output | 0.00014773 | 0.00014773 | 0.00014773 | 0.0 | 0.00 Modify | 0.3348 | 0.3348 | 0.3348 | 0.0 | 0.15 Other | | 0.05812 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.576977679729, Press = 0.952569226930524 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17186.309 -17186.309 -17253.796 -17253.796 261.18076 261.18076 31778.405 31778.405 1451.1852 1451.1852 59000 -17185.036 -17185.036 -17254.188 -17254.188 267.62163 267.62163 31802.577 31802.577 -789.84689 -789.84689 Loop time of 228.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.422 hours/ns, 4.380 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 | 227.83 | 227.83 | 227.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091894 | 0.091894 | 0.091894 | 0.0 | 0.04 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.00 Modify | 0.33529 | 0.33529 | 0.33529 | 0.0 | 0.15 Other | | 0.05823 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.580339487173, Press = 1.05361450011339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17185.036 -17185.036 -17254.188 -17254.188 267.62163 267.62163 31802.577 31802.577 -789.84689 -789.84689 60000 -17186.633 -17186.633 -17252.035 -17252.035 253.11137 253.11137 31801.59 31801.59 -748.47414 -748.47414 Loop time of 228.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.546 hours/ns, 4.371 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.28 | 228.28 | 228.28 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091189 | 0.091189 | 0.091189 | 0.0 | 0.04 Output | 0.00015035 | 0.00015035 | 0.00015035 | 0.0 | 0.00 Modify | 0.33511 | 0.33511 | 0.33511 | 0.0 | 0.15 Other | | 0.05836 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.549591876349, Press = 0.362676929235661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17186.633 -17186.633 -17252.035 -17252.035 253.11137 253.11137 31801.59 31801.59 -748.47414 -748.47414 61000 -17191.144 -17191.144 -17255.376 -17255.376 248.58457 248.58457 31797.4 31797.4 -693.9625 -693.9625 Loop time of 230.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.149 hours/ns, 4.330 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 | 230.45 | 230.45 | 230.45 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092335 | 0.092335 | 0.092335 | 0.0 | 0.04 Output | 0.00015845 | 0.00015845 | 0.00015845 | 0.0 | 0.00 Modify | 0.33789 | 0.33789 | 0.33789 | 0.0 | 0.15 Other | | 0.05823 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.514508375476, Press = 0.376993213080861 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17191.144 -17191.144 -17255.376 -17255.376 248.58457 248.58457 31797.4 31797.4 -693.9625 -693.9625 62000 -17186.41 -17186.41 -17255.525 -17255.525 267.47977 267.47977 31782.743 31782.743 869.46592 869.46592 Loop time of 231.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.230 hours/ns, 4.325 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.74 | 230.74 | 230.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092974 | 0.092974 | 0.092974 | 0.0 | 0.04 Output | 0.00019744 | 0.00019744 | 0.00019744 | 0.0 | 0.00 Modify | 0.33981 | 0.33981 | 0.33981 | 0.0 | 0.15 Other | | 0.05841 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.485909760511, Press = -0.231354000583609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17186.41 -17186.41 -17255.525 -17255.525 267.47977 267.47977 31782.743 31782.743 869.46592 869.46592 63000 -17187.473 -17187.473 -17254.129 -17254.129 257.96506 257.96506 31758.55 31758.55 3124.4151 3124.4151 Loop time of 228.7 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.528 hours/ns, 4.373 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 | 228.22 | 228.22 | 228.22 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0914 | 0.0914 | 0.0914 | 0.0 | 0.04 Output | 0.0001935 | 0.0001935 | 0.0001935 | 0.0 | 0.00 Modify | 0.33471 | 0.33471 | 0.33471 | 0.0 | 0.15 Other | | 0.05823 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.484472569502, Press = 0.0586240228132539 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17187.473 -17187.473 -17254.129 -17254.129 257.96506 257.96506 31758.55 31758.55 3124.4151 3124.4151 64000 -17185.966 -17185.966 -17250.149 -17250.149 248.3961 248.3961 31775.018 31775.018 1977.8723 1977.8723 Loop time of 230.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.375 ns/day, 64.068 hours/ns, 4.336 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 | 230.16 | 230.16 | 230.16 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091821 | 0.091821 | 0.091821 | 0.0 | 0.04 Output | 0.00014714 | 0.00014714 | 0.00014714 | 0.0 | 0.00 Modify | 0.33707 | 0.33707 | 0.33707 | 0.0 | 0.15 Other | | 0.05844 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.513084695235, Press = 0.636454936574355 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17185.966 -17185.966 -17250.149 -17250.149 248.3961 248.3961 31775.018 31775.018 1977.8723 1977.8723 65000 -17187.734 -17187.734 -17252.029 -17252.029 248.8309 248.8309 31807.768 31807.768 -1382.3916 -1382.3916 Loop time of 229.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.773 hours/ns, 4.356 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 | 229.1 | 229.1 | 229.1 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091705 | 0.091705 | 0.091705 | 0.0 | 0.04 Output | 0.00014963 | 0.00014963 | 0.00014963 | 0.0 | 0.00 Modify | 0.33796 | 0.33796 | 0.33796 | 0.0 | 0.15 Other | | 0.05791 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.527027579362, Press = 0.470389854247058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17187.734 -17187.734 -17252.029 -17252.029 248.8309 248.8309 31807.768 31807.768 -1382.3916 -1382.3916 66000 -17187.959 -17187.959 -17253.814 -17253.814 254.86403 254.86403 31798.368 31798.368 -531.75928 -531.75928 Loop time of 230.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.115 hours/ns, 4.332 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 | 230.33 | 230.33 | 230.33 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091378 | 0.091378 | 0.091378 | 0.0 | 0.04 Output | 0.00014893 | 0.00014893 | 0.00014893 | 0.0 | 0.00 Modify | 0.33955 | 0.33955 | 0.33955 | 0.0 | 0.15 Other | | 0.05841 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.547985354865, Press = 0.298867861300114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17187.959 -17187.959 -17253.814 -17253.814 254.86403 254.86403 31798.368 31798.368 -531.75928 -531.75928 67000 -17187.751 -17187.751 -17251.856 -17251.856 248.09168 248.09168 31782.195 31782.195 1069.7048 1069.7048 Loop time of 229.872 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.853 hours/ns, 4.350 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 | 229.38 | 229.38 | 229.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091215 | 0.091215 | 0.091215 | 0.0 | 0.04 Output | 0.00014791 | 0.00014791 | 0.00014791 | 0.0 | 0.00 Modify | 0.33771 | 0.33771 | 0.33771 | 0.0 | 0.15 Other | | 0.05844 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.52346321747, Press = 0.271977062246461 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17187.751 -17187.751 -17251.856 -17251.856 248.09168 248.09168 31782.195 31782.195 1069.7048 1069.7048 68000 -17187.164 -17187.164 -17252.696 -17252.696 253.61373 253.61373 31771.351 31771.351 2097.05 2097.05 Loop time of 229.854 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.848 hours/ns, 4.351 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 | 229.37 | 229.37 | 229.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092256 | 0.092256 | 0.092256 | 0.0 | 0.04 Output | 0.00015126 | 0.00015126 | 0.00015126 | 0.0 | 0.00 Modify | 0.33683 | 0.33683 | 0.33683 | 0.0 | 0.15 Other | | 0.05831 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.520701966405, Press = 0.657991982299478 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17187.164 -17187.164 -17252.696 -17252.696 253.61373 253.61373 31771.351 31771.351 2097.05 2097.05 69000 -17186.426 -17186.426 -17251.793 -17251.793 252.97841 252.97841 31826.996 31826.996 -3148.7806 -3148.7806 Loop time of 227.983 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.329 hours/ns, 4.386 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 | 227.5 | 227.5 | 227.5 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090927 | 0.090927 | 0.090927 | 0.0 | 0.04 Output | 0.00014897 | 0.00014897 | 0.00014897 | 0.0 | 0.00 Modify | 0.33506 | 0.33506 | 0.33506 | 0.0 | 0.15 Other | | 0.05769 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.508390126144, Press = 1.18512705413003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17186.426 -17186.426 -17251.793 -17251.793 252.97841 252.97841 31826.996 31826.996 -3148.7806 -3148.7806 70000 -17185.026 -17185.026 -17249.552 -17249.552 249.72392 249.72392 31825.308 31825.308 -2724.3982 -2724.3982 Loop time of 231.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.420 hours/ns, 4.312 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 | 231.42 | 231.42 | 231.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093506 | 0.093506 | 0.093506 | 0.0 | 0.04 Output | 0.00019834 | 0.00019834 | 0.00019834 | 0.0 | 0.00 Modify | 0.3403 | 0.3403 | 0.3403 | 0.0 | 0.15 Other | | 0.05797 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.510538706129, Press = 0.191223577505888 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17185.026 -17185.026 -17249.552 -17249.552 249.72392 249.72392 31825.308 31825.308 -2724.3982 -2724.3982 71000 -17189.193 -17189.193 -17253.045 -17253.045 247.11291 247.11291 31799.74 31799.74 -708.72072 -708.72072 Loop time of 229.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.658 hours/ns, 4.364 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 | 228.68 | 228.68 | 228.68 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091517 | 0.091517 | 0.091517 | 0.0 | 0.04 Output | 0.00015028 | 0.00015028 | 0.00015028 | 0.0 | 0.00 Modify | 0.33747 | 0.33747 | 0.33747 | 0.0 | 0.15 Other | | 0.05763 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.51606767671, Press = 0.103594567227842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17189.193 -17189.193 -17253.045 -17253.045 247.11291 247.11291 31799.74 31799.74 -708.72072 -708.72072 72000 -17186.392 -17186.392 -17251.24 -17251.24 250.96953 250.96953 31782.861 31782.861 1118.3524 1118.3524 Loop time of 234.421 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.117 hours/ns, 4.266 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 | 233.92 | 233.92 | 233.92 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093342 | 0.093342 | 0.093342 | 0.0 | 0.04 Output | 0.00015543 | 0.00015543 | 0.00015543 | 0.0 | 0.00 Modify | 0.3442 | 0.3442 | 0.3442 | 0.0 | 0.15 Other | | 0.05899 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.486677643347, Press = 0.217994231078899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17186.392 -17186.392 -17251.24 -17251.24 250.96953 250.96953 31782.861 31782.861 1118.3524 1118.3524 73000 -17188.645 -17188.645 -17253.011 -17253.011 249.10205 249.10205 31760.545 31760.545 3094.9251 3094.9251 Loop time of 228.707 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.530 hours/ns, 4.372 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 | 228.22 | 228.22 | 228.22 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091736 | 0.091736 | 0.091736 | 0.0 | 0.04 Output | 0.00015622 | 0.00015622 | 0.00015622 | 0.0 | 0.00 Modify | 0.33438 | 0.33438 | 0.33438 | 0.0 | 0.15 Other | | 0.0578 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470127120947, Press = 0.866380683051659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17188.645 -17188.645 -17253.011 -17253.011 249.10205 249.10205 31760.545 31760.545 3094.9251 3094.9251 74000 -17187.113 -17187.113 -17253.388 -17253.388 256.49011 256.49011 31803.562 31803.562 -1085.6953 -1085.6953 Loop time of 230.047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.902 hours/ns, 4.347 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 | 229.56 | 229.56 | 229.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091903 | 0.091903 | 0.091903 | 0.0 | 0.04 Output | 0.00015506 | 0.00015506 | 0.00015506 | 0.0 | 0.00 Modify | 0.338 | 0.338 | 0.338 | 0.0 | 0.15 Other | | 0.05779 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.476703279925, Press = 0.970446320529632 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17187.113 -17187.113 -17253.388 -17253.388 256.49011 256.49011 31803.562 31803.562 -1085.6953 -1085.6953 75000 -17190.803 -17190.803 -17255.814 -17255.814 251.60006 251.60006 31803.84 31803.84 -1344.2669 -1344.2669 Loop time of 232.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.686 hours/ns, 4.294 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 | 232.38 | 232.38 | 232.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09265 | 0.09265 | 0.09265 | 0.0 | 0.04 Output | 0.00014896 | 0.00014896 | 0.00014896 | 0.0 | 0.00 Modify | 0.34162 | 0.34162 | 0.34162 | 0.0 | 0.15 Other | | 0.05846 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.47080645553, Press = 0.383911015620153 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17190.803 -17190.803 -17255.814 -17255.814 251.60006 251.60006 31803.84 31803.84 -1344.2669 -1344.2669 76000 -17186.72 -17186.72 -17251.342 -17251.342 250.09324 250.09324 31801.821 31801.821 -628.1342 -628.1342 Loop time of 233.468 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.852 hours/ns, 4.283 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 | 232.97 | 232.97 | 232.97 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093679 | 0.093679 | 0.093679 | 0.0 | 0.04 Output | 0.00014736 | 0.00014736 | 0.00014736 | 0.0 | 0.00 Modify | 0.34056 | 0.34056 | 0.34056 | 0.0 | 0.15 Other | | 0.05864 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.43848918308, Press = 0.216238709475859 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17186.72 -17186.72 -17251.342 -17251.342 250.09324 250.09324 31801.821 31801.821 -628.1342 -628.1342 77000 -17189.669 -17189.669 -17254.715 -17254.715 251.73563 251.73563 31801.489 31801.489 -1006.339 -1006.339 Loop time of 230.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.127 hours/ns, 4.332 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.37 | 230.37 | 230.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091618 | 0.091618 | 0.091618 | 0.0 | 0.04 Output | 0.00014946 | 0.00014946 | 0.00014946 | 0.0 | 0.00 Modify | 0.33896 | 0.33896 | 0.33896 | 0.0 | 0.15 Other | | 0.05799 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.411308154154, Press = 0.161443274955544 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17189.669 -17189.669 -17254.715 -17254.715 251.73563 251.73563 31801.489 31801.489 -1006.339 -1006.339 78000 -17186.362 -17186.362 -17254.367 -17254.367 263.18803 263.18803 31786.934 31786.934 523.70711 523.70711 Loop time of 228.754 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.543 hours/ns, 4.372 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 | 228.27 | 228.27 | 228.27 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091656 | 0.091656 | 0.091656 | 0.0 | 0.04 Output | 0.0001573 | 0.0001573 | 0.0001573 | 0.0 | 0.00 Modify | 0.33728 | 0.33728 | 0.33728 | 0.0 | 0.15 Other | | 0.05788 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377951147737, Press = 0.291753732413458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17186.362 -17186.362 -17254.367 -17254.367 263.18803 263.18803 31786.934 31786.934 523.70711 523.70711 79000 -17189.514 -17189.514 -17253.141 -17253.141 246.2422 246.2422 31762.174 31762.174 2854.1367 2854.1367 Loop time of 228.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.439 hours/ns, 4.379 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.89 | 227.89 | 227.89 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09207 | 0.09207 | 0.09207 | 0.0 | 0.04 Output | 0.00015596 | 0.00015596 | 0.00015596 | 0.0 | 0.00 Modify | 0.33544 | 0.33544 | 0.33544 | 0.0 | 0.15 Other | | 0.05804 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.361935081191, Press = 0.1248038774527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17189.514 -17189.514 -17253.141 -17253.141 246.2422 246.2422 31762.174 31762.174 2854.1367 2854.1367 80000 -17187.67 -17187.67 -17251.918 -17251.918 248.64755 248.64755 31766.201 31766.201 2690.9182 2690.9182 Loop time of 231.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.373 ns/day, 64.376 hours/ns, 4.315 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 | 231.26 | 231.26 | 231.26 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092023 | 0.092023 | 0.092023 | 0.0 | 0.04 Output | 0.00014715 | 0.00014715 | 0.00014715 | 0.0 | 0.00 Modify | 0.34094 | 0.34094 | 0.34094 | 0.0 | 0.15 Other | | 0.05851 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.378976357984, Press = 1.06930695447599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17187.67 -17187.67 -17251.918 -17251.918 248.64755 248.64755 31766.201 31766.201 2690.9182 2690.9182 81000 -17185.544 -17185.544 -17251.19 -17251.19 254.05639 254.05639 31817.917 31817.917 -2182.0519 -2182.0519 Loop time of 230.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.374 ns/day, 64.149 hours/ns, 4.330 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.45 | 230.45 | 230.45 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092 | 0.092 | 0.092 | 0.0 | 0.04 Output | 0.00015684 | 0.00015684 | 0.00015684 | 0.0 | 0.00 Modify | 0.33878 | 0.33878 | 0.33878 | 0.0 | 0.15 Other | | 0.058 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.386490700329, Press = 0.550186090187321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17185.544 -17185.544 -17251.19 -17251.19 254.05639 254.05639 31817.917 31817.917 -2182.0519 -2182.0519 82000 -17189.834 -17189.834 -17253.92 -17253.92 248.02096 248.02096 31821.618 31821.618 -2811.8267 -2811.8267 Loop time of 227.846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.379 ns/day, 63.291 hours/ns, 4.389 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 | 227.36 | 227.36 | 227.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091902 | 0.091902 | 0.091902 | 0.0 | 0.04 Output | 0.00044928 | 0.00044928 | 0.00044928 | 0.0 | 0.00 Modify | 0.3349 | 0.3349 | 0.3349 | 0.0 | 0.15 Other | | 0.05767 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35031868079, Press = -0.0602543825707619 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17189.834 -17189.834 -17253.92 -17253.92 248.02096 248.02096 31821.618 31821.618 -2811.8267 -2811.8267 83000 -17187.531 -17187.531 -17250.736 -17250.736 244.61084 244.61084 31787.244 31787.244 692.59971 692.59971 Loop time of 229.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.755 hours/ns, 4.357 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 | 229.03 | 229.03 | 229.03 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092542 | 0.092542 | 0.092542 | 0.0 | 0.04 Output | 0.00019793 | 0.00019793 | 0.00019793 | 0.0 | 0.00 Modify | 0.33729 | 0.33729 | 0.33729 | 0.0 | 0.15 Other | | 0.05782 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.360597095429, Press = 0.292485914366026 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17187.531 -17187.531 -17250.736 -17250.736 244.61084 244.61084 31787.244 31787.244 692.59971 692.59971 84000 -17184.986 -17184.986 -17252.086 -17252.086 259.68353 259.68353 31772.562 31772.562 2120.6933 2120.6933 Loop time of 235.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.324 hours/ns, 4.252 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.67 | 234.67 | 234.67 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093921 | 0.093921 | 0.093921 | 0.0 | 0.04 Output | 0.00019485 | 0.00019485 | 0.00019485 | 0.0 | 0.00 Modify | 0.34344 | 0.34344 | 0.34344 | 0.0 | 0.15 Other | | 0.05881 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.366902991779, Press = 0.645423968581838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17184.986 -17184.986 -17252.086 -17252.086 259.68353 259.68353 31772.562 31772.562 2120.6933 2120.6933 85000 -17188.131 -17188.131 -17255.084 -17255.084 259.11807 259.11807 31787.297 31787.297 367.11586 367.11586 Loop time of 235.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.378 hours/ns, 4.249 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.86 | 234.86 | 234.86 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09308 | 0.09308 | 0.09308 | 0.0 | 0.04 Output | 0.00019396 | 0.00019396 | 0.00019396 | 0.0 | 0.00 Modify | 0.34423 | 0.34423 | 0.34423 | 0.0 | 0.15 Other | | 0.05879 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.398771584769, Press = 0.479275107111616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17188.131 -17188.131 -17255.084 -17255.084 259.11807 259.11807 31787.297 31787.297 367.11586 367.11586 86000 -17186.631 -17186.631 -17253.78 -17253.78 259.87284 259.87284 31823.515 31823.515 -2891.0213 -2891.0213 Loop time of 229.893 on 1 procs for 1000 steps with 2000 atoms Performance: 0.376 ns/day, 63.859 hours/ns, 4.350 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 | 229.4 | 229.4 | 229.4 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0916 | 0.0916 | 0.0916 | 0.0 | 0.04 Output | 0.00015685 | 0.00015685 | 0.00015685 | 0.0 | 0.00 Modify | 0.3384 | 0.3384 | 0.3384 | 0.0 | 0.15 Other | | 0.05857 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.383810878737, Press = 0.786625229915527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17186.631 -17186.631 -17253.78 -17253.78 259.87284 259.87284 31823.515 31823.515 -2891.0213 -2891.0213 87000 -17190.536 -17190.536 -17253.201 -17253.201 242.51923 242.51923 31815.403 31815.403 -2254.4665 -2254.4665 Loop time of 228.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.378 ns/day, 63.575 hours/ns, 4.369 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 | 228.38 | 228.38 | 228.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091751 | 0.091751 | 0.091751 | 0.0 | 0.04 Output | 0.00015529 | 0.00015529 | 0.00015529 | 0.0 | 0.00 Modify | 0.33652 | 0.33652 | 0.33652 | 0.0 | 0.15 Other | | 0.05814 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354562214045, Press = -0.0311659694522667 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.4 ghost atom cutoff = 7.4 binsize = 3.7, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17190.536 -17190.536 -17253.201 -17253.201 242.51923 242.51923 31815.403 31815.403 -2254.4665 -2254.4665 88000 -17188.641 -17188.641 -17251.413 -17251.413 242.93236 242.93236 31782.979 31782.979 1169.9584 1169.9584 Loop time of 229.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.667 hours/ns, 4.363 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 | 228.71 | 228.71 | 228.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091462 | 0.091462 | 0.091462 | 0.0 | 0.04 Output | 0.0001489 | 0.0001489 | 0.0001489 | 0.0 | 0.00 Modify | 0.33607 | 0.33607 | 0.33607 | 0.0 | 0.15 Other | | 0.05854 | | | 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 31793.8772825388 LAMMPS calculation completed