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 = 4.0800000 4.0800000 4.0800000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800000 40.800000 40.800000) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800000 40.800000 40.800000) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 67917.3119107017 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_112077942578_001#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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11238.129 -11238.129 -11400 -11400 313.15 313.15 67917.312 67917.312 2545.7024 2545.7024 1000 -11108.074 -11108.074 -11267.903 -11267.903 309.19993 309.19993 68595.432 68595.432 -655.95298 -655.95298 Loop time of 407.355 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.154 hours/ns, 2.455 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 | 406.37 | 406.37 | 406.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2043 | 0.2043 | 0.2043 | 0.0 | 0.05 Output | 0.00023106 | 0.00023106 | 0.00023106 | 0.0 | 0.00 Modify | 0.68468 | 0.68468 | 0.68468 | 0.0 | 0.17 Other | | 0.09849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11108.074 -11108.074 -11267.903 -11267.903 309.19993 309.19993 68595.432 68595.432 -655.95298 -655.95298 2000 -11097.466 -11097.466 -11264.823 -11264.823 323.76388 323.76388 68572.266 68572.266 -107.42809 -107.42809 Loop time of 448.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.463 hours/ns, 2.232 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 | 447 | 447 | 447 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19316 | 0.19316 | 0.19316 | 0.0 | 0.04 Output | 0.00022065 | 0.00022065 | 0.00022065 | 0.0 | 0.00 Modify | 0.76943 | 0.76943 | 0.76943 | 0.0 | 0.17 Other | | 0.1052 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078.00 ave 7078 max 7078 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: 548774.0 ave 548774 max 548774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548774 Ave neighs/atom = 137.19350 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11097.466 -11097.466 -11264.823 -11264.823 323.76388 323.76388 68572.266 68572.266 -107.42809 -107.42809 3000 -11098.742 -11098.742 -11264.41 -11264.41 320.49682 320.49682 68504.714 68504.714 760.62801 760.62801 Loop time of 461.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.171 hours/ns, 2.167 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 | 460.3 | 460.3 | 460.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19334 | 0.19334 | 0.19334 | 0.0 | 0.04 Output | 0.00032151 | 0.00032151 | 0.00032151 | 0.0 | 0.00 Modify | 0.81056 | 0.81056 | 0.81056 | 0.0 | 0.18 Other | | 0.1065 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068.00 ave 7068 max 7068 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: 548864.0 ave 548864 max 548864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548864 Ave neighs/atom = 137.21600 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11098.742 -11098.742 -11264.41 -11264.41 320.49682 320.49682 68504.714 68504.714 760.62801 760.62801 4000 -11106.58 -11106.58 -11264.941 -11264.941 306.36066 306.36066 68538.156 68538.156 87.886285 87.886285 Loop time of 443.083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.079 hours/ns, 2.257 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 | 442.01 | 442.01 | 442.01 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.04 Output | 0.00021741 | 0.00021741 | 0.00021741 | 0.0 | 0.00 Modify | 0.77442 | 0.77442 | 0.77442 | 0.0 | 0.17 Other | | 0.1047 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136.00 ave 7136 max 7136 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: 549188.0 ave 549188 max 549188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549188 Ave neighs/atom = 137.29700 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 = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11106.58 -11106.58 -11264.941 -11264.941 306.36066 306.36066 68538.156 68538.156 87.886285 87.886285 5000 -11105.051 -11105.051 -11265.086 -11265.086 309.59903 309.59903 68534.293 68534.293 36.338903 36.338903 Loop time of 455.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.579 hours/ns, 2.194 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 | 454.59 | 454.59 | 454.59 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19275 | 0.19275 | 0.19275 | 0.0 | 0.04 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.80266 | 0.80266 | 0.80266 | 0.0 | 0.18 Other | | 0.105 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117.00 ave 7117 max 7117 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: 548980.0 ave 548980 max 548980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548980 Ave neighs/atom = 137.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.023425007603, Press = 376.764638084958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11105.051 -11105.051 -11265.086 -11265.086 309.59903 309.59903 68534.293 68534.293 36.338903 36.338903 6000 -11104.666 -11104.666 -11268.277 -11268.277 316.51698 316.51698 68534.297 68534.297 -40.472511 -40.472511 Loop time of 452.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.828 hours/ns, 2.208 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 | 451.86 | 451.86 | 451.86 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19468 | 0.19468 | 0.19468 | 0.0 | 0.04 Output | 0.00022696 | 0.00022696 | 0.00022696 | 0.0 | 0.00 Modify | 0.82382 | 0.82382 | 0.82382 | 0.0 | 0.18 Other | | 0.1058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142.00 ave 7142 max 7142 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: 549118.0 ave 549118 max 549118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549118 Ave neighs/atom = 137.27950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069322380252, Press = 23.0624817907244 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11104.666 -11104.666 -11268.277 -11268.277 316.51698 316.51698 68534.297 68534.297 -40.472511 -40.472511 7000 -11098.658 -11098.658 -11262.284 -11262.284 316.54601 316.54601 68509.762 68509.762 596.98346 596.98346 Loop time of 460.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.786 hours/ns, 2.174 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 | 458.89 | 458.89 | 458.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19782 | 0.19782 | 0.19782 | 0.0 | 0.04 Output | 0.00022764 | 0.00022764 | 0.00022764 | 0.0 | 0.00 Modify | 0.8315 | 0.8315 | 0.8315 | 0.0 | 0.18 Other | | 0.1069 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124.00 ave 7124 max 7124 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: 549050.0 ave 549050 max 549050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549050 Ave neighs/atom = 137.26250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.045504840237, Press = 20.4590395033603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11098.658 -11098.658 -11262.284 -11262.284 316.54601 316.54601 68509.762 68509.762 596.98346 596.98346 8000 -11102.308 -11102.308 -11263.935 -11263.935 312.67794 312.67794 68576.29 68576.29 -457.11798 -457.11798 Loop time of 462.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.397 hours/ns, 2.163 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 | 461.08 | 461.08 | 461.08 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19879 | 0.19879 | 0.19879 | 0.0 | 0.04 Output | 0.00021925 | 0.00021925 | 0.00021925 | 0.0 | 0.00 Modify | 0.83959 | 0.83959 | 0.83959 | 0.0 | 0.18 Other | | 0.1078 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081.00 ave 7081 max 7081 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: 549120.0 ave 549120 max 549120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549120 Ave neighs/atom = 137.28000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927198432804, Press = -9.27270982664793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11102.308 -11102.308 -11263.935 -11263.935 312.67794 312.67794 68576.29 68576.29 -457.11798 -457.11798 9000 -11102.882 -11102.882 -11264.097 -11264.097 311.88245 311.88245 68436.209 68436.209 1547.5979 1547.5979 Loop time of 403.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.997 hours/ns, 2.480 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 | 402.22 | 402.22 | 402.22 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17852 | 0.17852 | 0.17852 | 0.0 | 0.04 Output | 0.00024145 | 0.00024145 | 0.00024145 | 0.0 | 0.00 Modify | 0.69775 | 0.69775 | 0.69775 | 0.0 | 0.17 Other | | 0.09703 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086.00 ave 7086 max 7086 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: 548876.0 ave 548876 max 548876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548876 Ave neighs/atom = 137.21900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.965353133887, Press = 10.2551846011442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11102.882 -11102.882 -11264.097 -11264.097 311.88245 311.88245 68436.209 68436.209 1547.5979 1547.5979 10000 -11102.824 -11102.824 -11263.707 -11263.707 311.23981 311.23981 68600.712 68600.712 -799.57336 -799.57336 Loop time of 453.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.082 hours/ns, 2.203 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 | 452.78 | 452.78 | 452.78 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19567 | 0.19567 | 0.19567 | 0.0 | 0.04 Output | 0.00018025 | 0.00018025 | 0.00018025 | 0.0 | 0.00 Modify | 0.81365 | 0.81365 | 0.81365 | 0.0 | 0.18 Other | | 0.1058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058.00 ave 7058 max 7058 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: 549354.0 ave 549354 max 549354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549354 Ave neighs/atom = 137.33850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.992236528848, Press = 1.14553712673919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11102.824 -11102.824 -11263.707 -11263.707 311.23981 311.23981 68600.712 68600.712 -799.57336 -799.57336 11000 -11102.926 -11102.926 -11264.673 -11264.673 312.9098 312.9098 68520.431 68520.431 490.97487 490.97487 Loop time of 456.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.189 ns/day, 126.710 hours/ns, 2.192 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 | 455.03 | 455.03 | 455.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19367 | 0.19367 | 0.19367 | 0.0 | 0.04 Output | 0.0002298 | 0.0002298 | 0.0002298 | 0.0 | 0.00 Modify | 0.82319 | 0.82319 | 0.82319 | 0.0 | 0.18 Other | | 0.1063 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061.00 ave 7061 max 7061 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: 548784.0 ave 548784 max 548784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548784 Ave neighs/atom = 137.19600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770519223276, Press = 4.56325858274391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11102.926 -11102.926 -11264.673 -11264.673 312.9098 312.9098 68520.431 68520.431 490.97487 490.97487 12000 -11096.519 -11096.519 -11262.632 -11262.632 321.35753 321.35753 68598.137 68598.137 -615.13759 -615.13759 Loop time of 459.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.558 hours/ns, 2.178 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 | 458.07 | 458.07 | 458.07 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19461 | 0.19461 | 0.19461 | 0.0 | 0.04 Output | 0.0001797 | 0.0001797 | 0.0001797 | 0.0 | 0.00 Modify | 0.83796 | 0.83796 | 0.83796 | 0.0 | 0.18 Other | | 0.1069 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164.00 ave 7164 max 7164 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: 549108.0 ave 549108 max 549108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549108 Ave neighs/atom = 137.27700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.926082032411, Press = 1.18005759568576 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11096.519 -11096.519 -11262.632 -11262.632 321.35753 321.35753 68598.137 68598.137 -615.13759 -615.13759 13000 -11099.699 -11099.699 -11264.111 -11264.111 318.06605 318.06605 68513.31 68513.31 665.95715 665.95715 Loop time of 462.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.578 hours/ns, 2.160 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 | 461.73 | 461.73 | 461.73 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19916 | 0.19916 | 0.19916 | 0.0 | 0.04 Output | 0.00017866 | 0.00017866 | 0.00017866 | 0.0 | 0.00 Modify | 0.83967 | 0.83967 | 0.83967 | 0.0 | 0.18 Other | | 0.1081 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123.00 ave 7123 max 7123 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: 549018.0 ave 549018 max 549018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549018 Ave neighs/atom = 137.25450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097413289791, Press = 6.53030527979895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11099.699 -11099.699 -11264.111 -11264.111 318.06605 318.06605 68513.31 68513.31 665.95715 665.95715 14000 -11104.585 -11104.585 -11266.449 -11266.449 313.13792 313.13792 68623.336 68623.336 -1032.7666 -1032.7666 Loop time of 401.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.480 hours/ns, 2.492 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 | 400.36 | 400.36 | 400.36 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18202 | 0.18202 | 0.18202 | 0.0 | 0.05 Output | 0.00018168 | 0.00018168 | 0.00018168 | 0.0 | 0.00 Modify | 0.69107 | 0.69107 | 0.69107 | 0.0 | 0.17 Other | | 0.09679 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217.00 ave 7217 max 7217 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: 549164.0 ave 549164 max 549164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549164 Ave neighs/atom = 137.29100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.116099711166, Press = 0.616002241115334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11104.585 -11104.585 -11266.449 -11266.449 313.13792 313.13792 68623.336 68623.336 -1032.7666 -1032.7666 15000 -11102.335 -11102.335 -11265.57 -11265.57 315.78909 315.78909 68502.869 68502.869 709.80668 709.80668 Loop time of 452.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.810 hours/ns, 2.208 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 | 451.79 | 451.79 | 451.79 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19438 | 0.19438 | 0.19438 | 0.0 | 0.04 Output | 0.00048796 | 0.00048796 | 0.00048796 | 0.0 | 0.00 Modify | 0.81955 | 0.81955 | 0.81955 | 0.0 | 0.18 Other | | 0.1079 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083.00 ave 7083 max 7083 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: 548860.0 ave 548860 max 548860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548860 Ave neighs/atom = 137.21500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.130406464296, Press = 2.06284340283797 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11102.335 -11102.335 -11265.57 -11265.57 315.78909 315.78909 68502.869 68502.869 709.80668 709.80668 16000 -11102.874 -11102.874 -11263.453 -11263.453 310.65154 310.65154 68591.36 68591.36 -542.83943 -542.83943 Loop time of 448.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.582 hours/ns, 2.230 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 | 447.4 | 447.4 | 447.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19222 | 0.19222 | 0.19222 | 0.0 | 0.04 Output | 0.00018303 | 0.00018303 | 0.00018303 | 0.0 | 0.00 Modify | 0.79918 | 0.79918 | 0.79918 | 0.0 | 0.18 Other | | 0.1057 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056.00 ave 7056 max 7056 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: 549244.0 ave 549244 max 549244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549244 Ave neighs/atom = 137.31100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.2110780601, Press = 5.10706102732827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11102.874 -11102.874 -11263.453 -11263.453 310.65154 310.65154 68591.36 68591.36 -542.83943 -542.83943 17000 -11101.072 -11101.072 -11263.679 -11263.679 314.57351 314.57351 68541.915 68541.915 20.418365 20.418365 Loop time of 412.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.656 hours/ns, 2.423 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 | 411.76 | 411.76 | 411.76 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17919 | 0.17919 | 0.17919 | 0.0 | 0.04 Output | 0.00018247 | 0.00018247 | 0.00018247 | 0.0 | 0.00 Modify | 0.72616 | 0.72616 | 0.72616 | 0.0 | 0.18 Other | | 0.1004 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7040.00 ave 7040 max 7040 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: 548816.0 ave 548816 max 548816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548816 Ave neighs/atom = 137.20400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.283949770281, Press = 1.31443205840499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11101.072 -11101.072 -11263.679 -11263.679 314.57351 314.57351 68541.915 68541.915 20.418365 20.418365 18000 -11104.647 -11104.647 -11267.126 -11267.126 314.32659 314.32659 68566.577 68566.577 -263.28795 -263.28795 Loop time of 463.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.186 ns/day, 128.875 hours/ns, 2.155 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 | 462.81 | 462.81 | 462.81 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.04 Output | 0.00024996 | 0.00024996 | 0.00024996 | 0.0 | 0.00 Modify | 0.8342 | 0.8342 | 0.8342 | 0.0 | 0.18 Other | | 0.1088 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7138.00 ave 7138 max 7138 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: 549004.0 ave 549004 max 549004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549004 Ave neighs/atom = 137.25100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.253376698016, Press = 3.63227605507493 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetuarpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11088.036 -11088.036 -11260.136 -11260.136 332.93916 332.93916 68598.085 68598.085 -461.96318 -461.96318 19000 -11082.591 -11082.591 -11257.248 -11257.248 337.88546 337.88546 68538.962 68538.962 310.95854 310.95854 Loop time of 442.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 122.789 hours/ns, 2.262 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 | 440.95 | 440.95 | 440.95 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18749 | 0.18749 | 0.18749 | 0.0 | 0.04 Output | 0.00018142 | 0.00018142 | 0.00018142 | 0.0 | 0.00 Modify | 0.79313 | 0.79313 | 0.79313 | 0.0 | 0.18 Other | | 0.1066 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7141.00 ave 7141 max 7141 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: 548734.0 ave 548734 max 548734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548734 Ave neighs/atom = 137.18350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422260790442, Press = -0.223124576521123 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11082.591 -11082.591 -11257.248 -11257.248 337.88546 337.88546 68538.962 68538.962 310.95854 310.95854 20000 -11081.822 -11081.822 -11257.718 -11257.718 340.28198 340.28198 68606.578 68606.578 -501.46562 -501.46562 Loop time of 426.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 118.454 hours/ns, 2.345 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 | 425.39 | 425.39 | 425.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18676 | 0.18676 | 0.18676 | 0.0 | 0.04 Output | 0.00018165 | 0.00018165 | 0.00018165 | 0.0 | 0.00 Modify | 0.75031 | 0.75031 | 0.75031 | 0.0 | 0.18 Other | | 0.1032 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222.00 ave 7222 max 7222 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: 548928.0 ave 548928 max 548928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548928 Ave neighs/atom = 137.23200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.433698245577, Press = 1.04167355552885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11081.822 -11081.822 -11257.718 -11257.718 340.28198 340.28198 68606.578 68606.578 -501.46562 -501.46562 21000 -11086.139 -11086.139 -11256.926 -11256.926 330.39846 330.39846 68666.447 68666.447 -1387.7925 -1387.7925 Loop time of 450.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 125.189 hours/ns, 2.219 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 | 449.57 | 449.57 | 449.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19436 | 0.19436 | 0.19436 | 0.0 | 0.04 Output | 0.00017994 | 0.00017994 | 0.00017994 | 0.0 | 0.00 Modify | 0.80521 | 0.80521 | 0.80521 | 0.0 | 0.18 Other | | 0.1077 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7197.00 ave 7197 max 7197 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: 548720.0 ave 548720 max 548720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548720 Ave neighs/atom = 137.18000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464001788235, Press = -0.132958876607197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.472 | 5.472 | 5.472 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11086.139 -11086.139 -11256.926 -11256.926 330.39846 330.39846 68666.447 68666.447 -1387.7925 -1387.7925 22000 -11087.535 -11087.535 -11258.474 -11258.474 330.692 330.692 68524.563 68524.563 487.29742 487.29742 Loop time of 451.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.191 ns/day, 125.345 hours/ns, 2.216 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 | 450.14 | 450.14 | 450.14 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18942 | 0.18942 | 0.18942 | 0.0 | 0.04 Output | 0.00025999 | 0.00025999 | 0.00025999 | 0.0 | 0.00 Modify | 0.81092 | 0.81092 | 0.81092 | 0.0 | 0.18 Other | | 0.1055 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004.00 ave 7004 max 7004 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: 548564.0 ave 548564 max 548564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548564 Ave neighs/atom = 137.14100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527102700342, Press = -4.2002122888975 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11087.535 -11087.535 -11258.474 -11258.474 330.692 330.692 68524.563 68524.563 487.29742 487.29742 23000 -11089.355 -11089.355 -11260.344 -11260.344 330.79085 330.79085 68497.025 68497.025 879.30917 879.30917 Loop time of 460.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.011 hours/ns, 2.170 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 | 459.7 | 459.7 | 459.7 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19392 | 0.19392 | 0.19392 | 0.0 | 0.04 Output | 0.00022823 | 0.00022823 | 0.00022823 | 0.0 | 0.00 Modify | 0.83471 | 0.83471 | 0.83471 | 0.0 | 0.18 Other | | 0.1087 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123.00 ave 7123 max 7123 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: 548998.0 ave 548998 max 548998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548998 Ave neighs/atom = 137.24950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.597258645105, Press = 0.0976460340141209 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11089.355 -11089.355 -11260.344 -11260.344 330.79085 330.79085 68497.025 68497.025 879.30917 879.30917 24000 -11086.044 -11086.044 -11259.171 -11259.171 334.92644 334.92644 68584.731 68584.731 -213.43703 -213.43703 Loop time of 460.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.846 hours/ns, 2.173 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 | 459.11 | 459.11 | 459.11 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19302 | 0.19302 | 0.19302 | 0.0 | 0.04 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.83647 | 0.83647 | 0.83647 | 0.0 | 0.18 Other | | 0.1081 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113.00 ave 7113 max 7113 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: 549142.0 ave 549142 max 549142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549142 Ave neighs/atom = 137.28550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.526410938102, Press = 1.38998761512311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11086.044 -11086.044 -11259.171 -11259.171 334.92644 334.92644 68584.731 68584.731 -213.43703 -213.43703 25000 -11081.651 -11081.651 -11256.202 -11256.202 337.68154 337.68154 68655.139 68655.139 -1342.7025 -1342.7025 Loop time of 455.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.438 hours/ns, 2.197 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 | 454.05 | 454.05 | 454.05 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19265 | 0.19265 | 0.19265 | 0.0 | 0.04 Output | 0.00028077 | 0.00028077 | 0.00028077 | 0.0 | 0.00 Modify | 0.82929 | 0.82929 | 0.82929 | 0.0 | 0.18 Other | | 0.1075 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7160.00 ave 7160 max 7160 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: 548872.0 ave 548872 max 548872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548872 Ave neighs/atom = 137.21800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.538779372365, Press = -0.166921576678122 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11081.651 -11081.651 -11256.202 -11256.202 337.68154 337.68154 68655.139 68655.139 -1342.7025 -1342.7025 26000 -11083.325 -11083.325 -11257.416 -11257.416 336.79194 336.79194 68558.221 68558.221 263.99786 263.99786 Loop time of 447.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.193 ns/day, 124.436 hours/ns, 2.232 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 | 446.87 | 446.87 | 446.87 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19065 | 0.19065 | 0.19065 | 0.0 | 0.04 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.80684 | 0.80684 | 0.80684 | 0.0 | 0.18 Other | | 0.1059 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7149.00 ave 7149 max 7149 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: 548686.0 ave 548686 max 548686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548686 Ave neighs/atom = 137.17150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.58535874192, Press = -0.366887624535335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11083.325 -11083.325 -11257.416 -11257.416 336.79194 336.79194 68558.221 68558.221 263.99786 263.99786 27000 -11090.21 -11090.21 -11261.882 -11261.882 332.11216 332.11216 68576.676 68576.676 -236.99119 -236.99119 Loop time of 460.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.828 hours/ns, 2.173 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 | 459.05 | 459.05 | 459.05 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19435 | 0.19435 | 0.19435 | 0.0 | 0.04 Output | 0.00021928 | 0.00021928 | 0.00021928 | 0.0 | 0.00 Modify | 0.82837 | 0.82837 | 0.82837 | 0.0 | 0.18 Other | | 0.1078 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7182.00 ave 7182 max 7182 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: 549000.0 ave 549000 max 549000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549000 Ave neighs/atom = 137.25000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531280136582, Press = 0.65897651127877 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11090.21 -11090.21 -11261.882 -11261.882 332.11216 332.11216 68576.676 68576.676 -236.99119 -236.99119 28000 -11083.473 -11083.473 -11257.267 -11257.267 336.21504 336.21504 68611.067 68611.067 -594.52091 -594.52091 Loop time of 421.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.106 hours/ns, 2.372 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 | 420.55 | 420.55 | 420.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.04 Output | 0.00024142 | 0.00024142 | 0.00024142 | 0.0 | 0.00 Modify | 0.74197 | 0.74197 | 0.74197 | 0.0 | 0.18 Other | | 0.1036 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084.00 ave 7084 max 7084 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: 548908.0 ave 548908 max 548908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548908 Ave neighs/atom = 137.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.590693219091, Press = -0.70922232253193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.472 | 5.472 | 5.472 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11083.473 -11083.473 -11257.267 -11257.267 336.21504 336.21504 68611.067 68611.067 -594.52091 -594.52091 29000 -11084.592 -11084.592 -11256.521 -11256.521 332.6079 332.6079 68564.41 68564.41 100.95478 100.95478 Loop time of 446.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.194 ns/day, 123.929 hours/ns, 2.241 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 | 445.05 | 445.05 | 445.05 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18434 | 0.18434 | 0.18434 | 0.0 | 0.04 Output | 0.00018009 | 0.00018009 | 0.00018009 | 0.0 | 0.00 Modify | 0.8015 | 0.8015 | 0.8015 | 0.0 | 0.18 Other | | 0.1064 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6940.00 ave 6940 max 6940 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: 548798.0 ave 548798 max 548798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548798 Ave neighs/atom = 137.19950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54286634883, Press = -0.0825438306747018 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11084.592 -11084.592 -11256.521 -11256.521 332.6079 332.6079 68564.41 68564.41 100.95478 100.95478 30000 -11086.153 -11086.153 -11255.621 -11255.621 327.84633 327.84633 68589.268 68589.268 -350.87507 -350.87507 Loop time of 449.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.192 ns/day, 124.954 hours/ns, 2.223 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 | 448.74 | 448.74 | 448.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19024 | 0.19024 | 0.19024 | 0.0 | 0.04 Output | 0.00018145 | 0.00018145 | 0.00018145 | 0.0 | 0.00 Modify | 0.79689 | 0.79689 | 0.79689 | 0.0 | 0.18 Other | | 0.1074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057.00 ave 7057 max 7057 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: 548816.0 ave 548816 max 548816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548816 Ave neighs/atom = 137.20400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.620537293407, Press = -1.19671522233178 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11086.153 -11086.153 -11255.621 -11255.621 327.84633 327.84633 68589.268 68589.268 -350.87507 -350.87507 31000 -11082.922 -11082.922 -11255.676 -11255.676 334.20362 334.20362 68472.515 68472.515 1352.6704 1352.6704 Loop time of 462.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.581 hours/ns, 2.160 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 | 461.75 | 461.75 | 461.75 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19587 | 0.19587 | 0.19587 | 0.0 | 0.04 Output | 0.00018054 | 0.00018054 | 0.00018054 | 0.0 | 0.00 Modify | 0.83419 | 0.83419 | 0.83419 | 0.0 | 0.18 Other | | 0.1107 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078.00 ave 7078 max 7078 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: 548776.0 ave 548776 max 548776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548776 Ave neighs/atom = 137.19400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658280018962, Press = -0.516361487463561 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11082.922 -11082.922 -11255.676 -11255.676 334.20362 334.20362 68472.515 68472.515 1352.6704 1352.6704 32000 -11082.214 -11082.214 -11257.562 -11257.562 339.2213 339.2213 68571.812 68571.812 96.903408 96.903408 Loop time of 458.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.188 ns/day, 127.441 hours/ns, 2.180 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 | 457.66 | 457.66 | 457.66 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19557 | 0.19557 | 0.19557 | 0.0 | 0.04 Output | 0.00026878 | 0.00026878 | 0.00026878 | 0.0 | 0.00 Modify | 0.82073 | 0.82073 | 0.82073 | 0.0 | 0.18 Other | | 0.1086 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7212.00 ave 7212 max 7212 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: 549066.0 ave 549066 max 549066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549066 Ave neighs/atom = 137.26650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.63600923464, Press = 1.7854314092056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11082.214 -11082.214 -11257.562 -11257.562 339.2213 339.2213 68571.812 68571.812 96.903408 96.903408 33000 -11088.108 -11088.108 -11261.159 -11261.159 334.77802 334.77802 68632.071 68632.071 -994.22543 -994.22543 Loop time of 462.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.543 hours/ns, 2.161 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 | 461.61 | 461.61 | 461.61 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19491 | 0.19491 | 0.19491 | 0.0 | 0.04 Output | 0.00022552 | 0.00022552 | 0.00022552 | 0.0 | 0.00 Modify | 0.84293 | 0.84293 | 0.84293 | 0.0 | 0.18 Other | | 0.1097 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7180.00 ave 7180 max 7180 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: 548954.0 ave 548954 max 548954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548954 Ave neighs/atom = 137.23850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.594787797494, Press = -0.224842808528148 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11088.108 -11088.108 -11261.159 -11261.159 334.77802 334.77802 68632.071 68632.071 -994.22543 -994.22543 34000 -11090.675 -11090.675 -11262.327 -11262.327 332.07231 332.07231 68512.799 68512.799 837.44875 837.44875 Loop time of 461.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.296 hours/ns, 2.165 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 | 460.73 | 460.73 | 460.73 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19339 | 0.19339 | 0.19339 | 0.0 | 0.04 Output | 0.00021639 | 0.00021639 | 0.00021639 | 0.0 | 0.00 Modify | 0.83748 | 0.83748 | 0.83748 | 0.0 | 0.18 Other | | 0.1093 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7114.00 ave 7114 max 7114 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: 548620.0 ave 548620 max 548620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548620 Ave neighs/atom = 137.15500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551733848117, Press = 0.0312166567511734 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11090.675 -11090.675 -11262.327 -11262.327 332.07231 332.07231 68512.799 68512.799 837.44875 837.44875 35000 -11084.432 -11084.432 -11255.964 -11255.964 331.8398 331.8398 68589.101 68589.101 -350.4334 -350.4334 Loop time of 461.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.106 hours/ns, 2.168 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 | 460.04 | 460.04 | 460.04 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19477 | 0.19477 | 0.19477 | 0.0 | 0.04 Output | 0.0002394 | 0.0002394 | 0.0002394 | 0.0 | 0.00 Modify | 0.84001 | 0.84001 | 0.84001 | 0.0 | 0.18 Other | | 0.1089 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209.00 ave 7209 max 7209 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: 548904.0 ave 548904 max 548904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548904 Ave neighs/atom = 137.22600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475356440359, Press = 0.381987404599477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11084.432 -11084.432 -11255.964 -11255.964 331.8398 331.8398 68589.101 68589.101 -350.4334 -350.4334 36000 -11088.212 -11088.212 -11259.551 -11259.551 331.46801 331.46801 68607.286 68607.286 -480.9955 -480.9955 Loop time of 461.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.142 hours/ns, 2.168 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 | 460.18 | 460.18 | 460.18 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19012 | 0.19012 | 0.19012 | 0.0 | 0.04 Output | 0.00018108 | 0.00018108 | 0.00018108 | 0.0 | 0.00 Modify | 0.8299 | 0.8299 | 0.8299 | 0.0 | 0.18 Other | | 0.1091 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7082.00 ave 7082 max 7082 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: 548964.0 ave 548964 max 548964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548964 Ave neighs/atom = 137.24100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.44377162262, Press = 0.152352856865 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11088.212 -11088.212 -11259.551 -11259.551 331.46801 331.46801 68607.286 68607.286 -480.9955 -480.9955 37000 -11088.11 -11088.11 -11260.626 -11260.626 333.74475 333.74475 68609.47 68609.47 -752.81659 -752.81659 Loop time of 461.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.165 hours/ns, 2.167 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 | 460.25 | 460.25 | 460.25 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19253 | 0.19253 | 0.19253 | 0.0 | 0.04 Output | 0.00017966 | 0.00017966 | 0.00017966 | 0.0 | 0.00 Modify | 0.83846 | 0.83846 | 0.83846 | 0.0 | 0.18 Other | | 0.1103 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7069.00 ave 7069 max 7069 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: 548872.0 ave 548872 max 548872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548872 Ave neighs/atom = 137.21800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398497259678, Press = -1.05934157709231 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 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) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11088.11 -11088.11 -11260.626 -11260.626 333.74475 333.74475 68609.47 68609.47 -752.81659 -752.81659 38000 -11084.516 -11084.516 -11259.156 -11259.156 337.85341 337.85341 68504.264 68504.264 910.86078 910.86078 Loop time of 461.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.258 hours/ns, 2.166 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 | 460.59 | 460.59 | 460.59 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1938 | 0.1938 | 0.1938 | 0.0 | 0.04 Output | 0.00018271 | 0.00018271 | 0.00018271 | 0.0 | 0.00 Modify | 0.83852 | 0.83852 | 0.83852 | 0.0 | 0.18 Other | | 0.1101 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164.00 ave 7164 max 7164 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: 548810.0 ave 548810 max 548810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548810 Ave neighs/atom = 137.20250 Neighbor list builds = 0 Dangerous builds = 0 68569.0836020023 LAMMPS calculation completed