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 = 2.8669658 2.8669658 2.8669658 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.669658 28.669658 28.669658) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.669658 28.669658 28.669658) create_atoms CPU = 0.007 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23565.0046784438 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7922.9895 -7922.9895 -8009.0725 -8009.0725 333.15 333.15 23565.005 23565.005 3901.8396 3901.8396 1000 -7970.6173 -7970.6173 -8054.4332 -8054.4332 324.37636 324.37636 21739.689 21739.689 -1299.8569 -1299.8569 Loop time of 32.0913 on 1 procs for 1000 steps with 2000 atoms Performance: 2.692 ns/day, 8.914 hours/ns, 31.161 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 | 31.389 | 31.389 | 31.389 | 0.0 | 97.81 Neigh | 0.14238 | 0.14238 | 0.14238 | 0.0 | 0.44 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.41 Output | 0.00019871 | 0.00019871 | 0.00019871 | 0.0 | 0.00 Modify | 0.3611 | 0.3611 | 0.3611 | 0.0 | 1.13 Other | | 0.06527 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 331968.0 ave 331968 max 331968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331968 Ave neighs/atom = 165.98400 Neighbor list builds = 3 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7970.6173 -7970.6173 -8054.4332 -8054.4332 324.37636 324.37636 21739.689 21739.689 -1299.8569 -1299.8569 2000 -7994.0371 -7994.0371 -8082.9196 -8082.9196 343.98455 343.98455 21689.867 21689.867 2304.3131 2304.3131 Loop time of 31.6829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.727 ns/day, 8.801 hours/ns, 31.563 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 | 30.955 | 30.955 | 30.955 | 0.0 | 97.70 Neigh | 0.19012 | 0.19012 | 0.19012 | 0.0 | 0.60 Comm | 0.12549 | 0.12549 | 0.12549 | 0.0 | 0.40 Output | 0.00019042 | 0.00019042 | 0.00019042 | 0.0 | 0.00 Modify | 0.3479 | 0.3479 | 0.3479 | 0.0 | 1.10 Other | | 0.06426 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 331014.0 ave 331014 max 331014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331014 Ave neighs/atom = 165.50700 Neighbor list builds = 4 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7994.0371 -7994.0371 -8082.9196 -8082.9196 343.98455 343.98455 21689.867 21689.867 2304.3131 2304.3131 3000 -8000.9618 -8000.9618 -8085.9227 -8085.9227 328.8074 328.8074 21666.766 21666.766 1210.8036 1210.8036 Loop time of 32.3131 on 1 procs for 1000 steps with 2000 atoms Performance: 2.674 ns/day, 8.976 hours/ns, 30.947 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 | 31.765 | 31.765 | 31.765 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.39 Output | 0.00018626 | 0.00018626 | 0.00018626 | 0.0 | 0.00 Modify | 0.35641 | 0.35641 | 0.35641 | 0.0 | 1.10 Other | | 0.06543 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 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: 331028.0 ave 331028 max 331028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331028 Ave neighs/atom = 165.51400 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8041.8946 -8041.8946 -8110.808 -8110.808 266.702 266.702 21526.953 21526.953 1167.2625 1167.2625 4000 -8037.254 -8037.254 -8108.6248 -8108.6248 276.21235 276.21235 21583.526 21583.526 -613.11421 -613.11421 Loop time of 32.7212 on 1 procs for 1000 steps with 2000 atoms Performance: 2.640 ns/day, 9.089 hours/ns, 30.561 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 | 32.163 | 32.163 | 32.163 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.39 Output | 0.0002285 | 0.0002285 | 0.0002285 | 0.0 | 0.00 Modify | 0.36432 | 0.36432 | 0.36432 | 0.0 | 1.11 Other | | 0.06494 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 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: 334124.0 ave 334124 max 334124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334124 Ave neighs/atom = 167.06200 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8037.254 -8037.254 -8108.6248 -8108.6248 276.21235 276.21235 21583.526 21583.526 -613.11421 -613.11421 5000 -8039.5187 -8039.5187 -8110.1316 -8110.1316 273.27904 273.27904 21548.126 21548.126 204.61672 204.61672 Loop time of 31.3184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.930 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 | 30.779 | 30.779 | 30.779 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.40 Output | 0.00015158 | 0.00015158 | 0.00015158 | 0.0 | 0.00 Modify | 0.34919 | 0.34919 | 0.34919 | 0.0 | 1.11 Other | | 0.06437 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409.00 ave 5409 max 5409 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: 333096.0 ave 333096 max 333096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333096 Ave neighs/atom = 166.54800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.694740868954, Press = -1019.37489256109 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8039.5187 -8039.5187 -8110.1316 -8110.1316 273.27904 273.27904 21548.126 21548.126 204.61672 204.61672 6000 -8039.6638 -8039.6638 -8109.5857 -8109.5857 270.60496 270.60496 21624.966 21624.966 -3778.3517 -3778.3517 Loop time of 32.8459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.124 hours/ns, 30.445 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 | 32.273 | 32.273 | 32.273 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 0.39 Output | 0.0001552 | 0.0001552 | 0.0001552 | 0.0 | 0.00 Modify | 0.37933 | 0.37933 | 0.37933 | 0.0 | 1.15 Other | | 0.06429 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 333600.0 ave 333600 max 333600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333600 Ave neighs/atom = 166.80000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.591695318764, Press = -115.136702830677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8039.6638 -8039.6638 -8109.5857 -8109.5857 270.60496 270.60496 21624.966 21624.966 -3778.3517 -3778.3517 7000 -8035.8021 -8035.8021 -8107.0854 -8107.0854 275.87395 275.87395 21585.629 21585.629 -1619.7215 -1619.7215 Loop time of 32.8015 on 1 procs for 1000 steps with 2000 atoms Performance: 2.634 ns/day, 9.112 hours/ns, 30.486 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 | 32.228 | 32.228 | 32.228 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12943 | 0.12943 | 0.12943 | 0.0 | 0.39 Output | 0.0001541 | 0.0001541 | 0.0001541 | 0.0 | 0.00 Modify | 0.38003 | 0.38003 | 0.38003 | 0.0 | 1.16 Other | | 0.06429 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 332484.0 ave 332484 max 332484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332484 Ave neighs/atom = 166.24200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.643466228962, Press = -17.9653966172685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8035.8021 -8035.8021 -8107.0854 -8107.0854 275.87395 275.87395 21585.629 21585.629 -1619.7215 -1619.7215 8000 -8040.9898 -8040.9898 -8111.2137 -8111.2137 271.77358 271.77358 21555.22 21555.22 77.687635 77.687635 Loop time of 32.1928 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.942 hours/ns, 31.063 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 | 31.623 | 31.623 | 31.623 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12834 | 0.12834 | 0.12834 | 0.0 | 0.40 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.37586 | 0.37586 | 0.37586 | 0.0 | 1.17 Other | | 0.06499 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413.00 ave 5413 max 5413 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: 332884.0 ave 332884 max 332884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332884 Ave neighs/atom = 166.44200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.470483211039, Press = 13.1810474543309 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8040.9898 -8040.9898 -8111.2137 -8111.2137 271.77358 271.77358 21555.22 21555.22 77.687635 77.687635 9000 -8037.4247 -8037.4247 -8109.7734 -8109.7734 279.99684 279.99684 21534.906 21534.906 1500.1167 1500.1167 Loop time of 33.0838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.190 hours/ns, 30.226 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 | 32.497 | 32.497 | 32.497 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13008 | 0.13008 | 0.13008 | 0.0 | 0.39 Output | 0.00015318 | 0.00015318 | 0.00015318 | 0.0 | 0.00 Modify | 0.39092 | 0.39092 | 0.39092 | 0.0 | 1.18 Other | | 0.06538 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 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: 333440.0 ave 333440 max 333440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333440 Ave neighs/atom = 166.72000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.468949318361, Press = -15.5521576926041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8037.4247 -8037.4247 -8109.7734 -8109.7734 279.99684 279.99684 21534.906 21534.906 1500.1167 1500.1167 10000 -8038.6343 -8038.6343 -8108.51 -8108.51 270.42611 270.42611 21596.312 21596.312 -1896.1543 -1896.1543 Loop time of 33.6053 on 1 procs for 1000 steps with 2000 atoms Performance: 2.571 ns/day, 9.335 hours/ns, 29.757 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 | 33.016 | 33.016 | 33.016 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.39 Output | 0.0001542 | 0.0001542 | 0.0001542 | 0.0 | 0.00 Modify | 0.39194 | 0.39194 | 0.39194 | 0.0 | 1.17 Other | | 0.06496 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 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: 333784.0 ave 333784 max 333784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333784 Ave neighs/atom = 166.89200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.515379978594, Press = -17.3602694359009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8038.6343 -8038.6343 -8108.51 -8108.51 270.42611 270.42611 21596.312 21596.312 -1896.1543 -1896.1543 11000 -8042.2998 -8042.2998 -8111.7913 -8111.7913 268.93905 268.93905 21583.114 21583.114 -2374.7032 -2374.7032 Loop time of 32.3243 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.979 hours/ns, 30.936 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 | 31.752 | 31.752 | 31.752 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12779 | 0.12779 | 0.12779 | 0.0 | 0.40 Output | 0.00015604 | 0.00015604 | 0.00015604 | 0.0 | 0.00 Modify | 0.38071 | 0.38071 | 0.380| 0.0 | 1.16 Other | | 0.06622 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 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: 332578.0 ave 332578 max 332578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332578 Ave neighs/atom = 166.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.018415445745, Press = 1.38095802585372 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8049.8123 -8049.8123 -8113.5827 -8113.5827 246.79776 246.79776 21554.893 21554.893 -1889.922 -1889.922 12000 -8052.043 -8052.043 -8116.0662 -8116.0662 247.77622 247.77622 21542.177 21542.177 -1302.8383 -1302.8383 Loop time of 34.0544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.537 ns/day, 9.460 hours/ns, 29.365 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 | 33.465 | 33.465 | 33.465 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.38 Output | 0.00020105 | 0.00020105 | 0.00020105 | 0.0 | 0.00 Modify | 0.39371 | 0.39371 | 0.39371 | 0.0 | 1.16 Other | | 0.06654 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 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: 332464.0 ave 332464 max 332464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332464 Ave neighs/atom = 166.23200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.08637338468, Press = -3.35904506564064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8052.043 -8052.043 -8116.0662 -8116.0662 247.77622 247.77622 21542.177 21542.177 -1302.8383 -1302.8383 13000 -8049.7164 -8049.7164 -8115.7717 -8115.7717 255.64086 255.64086 21526.03 21526.03 -424.81214 -424.81214 Loop time of 32.7064 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.085 hours/ns, 30.575 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 | 32.136 | 32.136 | 32.136 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12637 | 0.12637 | 0.12637 | 0.0 | 0.39 Output | 0.00015492 | 0.00015492 | 0.00015492 | 0.0 | 0.00 Modify | 0.37828 | 0.37828 | 0.37828 | 0.0 | 1.16 Other | | 0.06518 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 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: 332772.0 ave 332772 max 332772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332772 Ave neighs/atom = 166.38600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.183255751805, Press = 0.637757249975173 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8049.7164 -8049.7164 -8115.7717 -8115.7717 255.64086 255.64086 21526.03 21526.03 -424.81214 -424.81214 14000 -8049.072 -8049.072 -8114.7643 -8114.7643 254.23623 254.23623 21544.521 21544.521 -513.22713 -513.22713 Loop time of 32.6667 on 1 procs for 1000 steps with 2000 atoms Performance: 2.645 ns/day, 9.074 hours/ns, 30.612 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 | 32.095 | 32.095 | 32.095 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.39 Output | 0.00015716 | 0.00015716 | 0.00015716 | 0.0 | 0.00 Modify | 0.37833 | 0.37833 | 0.37833 | 0.0 | 1.16 Other | | 0.0658 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 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: 332802.0 ave 332802 max 332802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332802 Ave neighs/atom = 166.40100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.015617618344, Press = -0.0354252001811864 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8049.072 -8049.072 -8114.7643 -8114.7643 254.23623 254.23623 21544.521 21544.521 -513.22713 -513.22713 15000 -8054.7095 -8054.7095 -8119.1502 -8119.1502 249.39207 249.39207 21489.682 21489.682 403.95296 403.95296 Loop time of 32 31.9078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.708 ns/day, 8.863 hours/ns, 31.340 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 | 31.346 | 31.346 | 31.346 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 0.39 Output | 0.00016077 | 0.00016077 | 0.00016077 | 0.0 | 0.00 Modify | 0.37089 | 0.37089 | 0.37089 | 0.0 | 1.16 Other | | 0.06597 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 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: 331132.0 ave 331132 max 331132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331132 Ave neighs/atom = 165.56600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896811222135, Press = 4.05555551687336 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8022.9329 -8022.9329 -8104.3334 -8104.3334 315.02844 315.02844 21670.251 21670.251 -2124.2144 -2124.2144 16000 -8027.3203 -8027.3203 -8106.3618 -8106.3618 305.89865 305.89865 21599.917 21599.917 1087.7845 1087.7845 Loop time of 33.7956 on 1 procs for 1000 steps with 2000 atoms Performance: 2.557 ns/day, 9.388 hours/ns, 29.590 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 | 33.204 | 33.204 | 33.204 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.38 Output | 0.00015302 | 0.00015302 | 0.00015302 | 0.0 | 0.00 Modify | 0.39551 | 0.39551 | 0.39551 | 0.0 | 1.17 Other | | 0.06583 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 330100.0 ave 330100 max 330100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330100 Ave neighs/atom = 165.05000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.005742809192, Press = 0.619570041985413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8027.3203 -8027.3203 -8106.3618 -8106.3618 305.89865 305.89865 21599.917 21599.917 1087.7845 1087.7845 17000 -8024.0392 -8024.0392 -8105.4656 -8105.4656 315.12848 315.12848 21601.237 21601.237 1601.4661 1601.4661 Loop time of 33.3604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.590 ns/day, 9.267 hours/ns, 29.976 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 | 32.775 | 32.775 | 32.775 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13019 | 0.13019 | 0.13019 | 0.0 | 0.39 Output | 0.00015592 | 0.00015592 | 0.00015592 | 0.0 | 0.00 Modify | 0.3889 | 0.3889 | 0.3889 | 0.0 | 1.17 Other | | 0.06592 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423.00 ave 5423 max 5423 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: 331436.0 ave 331436 max 331436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331436 Ave neighs/atom = 165.71800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010687927394, Press = 2.19447703734415 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8024.0392 -8024.0392 -8105.4656 -8105.4656 315.12848 315.12848 21601.237 21601.237 1601.4661 1601.4661 18000 -8023.8844 -8023.8844 -8105.8526 -8105.8526 317.22519 317.22519 21645.975 21645.975 -1623.0978 -1623.0978 Loop time of 33.173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.215 hours/ns, 30.145 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 | 32.599 | 32.599 | 32.599 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.38 Output | 0.00015222 | 0.00015222 | 0.00015222 | 0.0 | 0.00 Modify | 0.38101 | 0.38101 | 0.38101 | 0.0 | 1.15 Other | | 0.06594 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 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: 331164.0 ave 331164 max 331164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331164 Ave neighs/atom = 165.58200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029799603229, Press = 3.59361601540414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8023.8844 -8023.8844 -8105.8526 -8105.8526 317.22519 317.22519 21645.975 21645.975 -1623.0978 -1623.0978 19000 -8030.0122 -8030.0122 -8106.7422 -8106.7422 296.95304 296.95304 21620.525 21620.525 441.0527 441.0527 Loop time of 33.2477 on 1 procs for 1000 steps with 2000 atoms Performance: 2.599 ns/day, 9.235 hours/ns, 30.077 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 | 32.669 | 32.669 | 32.669 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.38 Output | 0.00015526 | 0.00015526 | 0.00015526 | 0.0 | 0.00 Modify | 0.38545 | 0.38545 | 0.38545 | 0.0 | 1.16 Other | | 0.06548 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403.00 ave 5403 max 5403 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: 330374.0 ave 330374 max 330374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330374 Ave neighs/atom = 165.18700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968992011416, Press = -3.79563218405629 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8030.0122 -8030.0122 -8106.7422 -8106.7422 296.95304 296.95304 21620.525 21620.525 441.0527 441.0527 20000 -8022.5818 -8022.5818 -8103.1517 -8103.1517 311.81413 311.81413 21625.542 21625.542 1463.1507 1463.1507 Loop time of 32.0227 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.895 hours/ns, 31.228 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 | 31.46 | 31.46 | 31.46 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12444 | 0.12444 | 0.12444 | 0.0 | 0.39 Output | 0.00015388 | 0.00015388 | 0.00015388 | 0.0 | 0.00 Modify | 0.37167 | 0.37167 | 0.37167 | 0.0 | 1.16 Other | | 0.06594 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 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: 330868.0 ave 330868 max 330868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330868 Ave neighs/atom = 165.43400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881508970946, Press = 5.84251952095988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8022.5818 -8022.5818 -8103.1517 -8103.1517 311.81413 311.81413 21625.542 21625.542 1463.1507 1463.1507 21000 -8024.046 -8024.046 -8105.4334 -8105.4334 314.97748 314.97748 21630.182 21630.182 880.71581 880.71581 Loop time of 33.0231 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.173 hours/ns, 30.282 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 | 32.447 | 32.447 | 32.447 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.39 Output | 0.00020126 | 0.00020126 | 0.00020126 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 1.16 Other | | 0.06574 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 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: 330684.0 ave 330684 max 330684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330684 Ave neighs/atom = 165.34200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917447604039, Press = -1.831610193558 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8024.046 -8024.046 -8105.4334 -8105.4334 314.97748 314.97748 21630.182 21630.182 880.71581 880.71581 22000 -8021.8053 -8021.8053 -8103.902 -8103.902 317.72297 317.72297 21673.665 21673.665 -1669.7244 -1669.7244 Loop time of 32.6745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.644 ns/day, 9.076 hours/ns, 30.605 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 | 32.103 | 32.103 | 32.103 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.39 Output | 0.00015463 | 0.00015463 | 0.00015463 | 0.0 | 0.00 Modify | 0.3784 | 0.3784 | 0.3784 | 0.0 | 1.16 Other | | 0.0658 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420.00 ave 5420 max 5420 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: 330550.0 ave 330550 max 330550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330550 Ave neighs/atom = 165.27500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.966617695928, Press = 3.05925246474177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8021.8053 -8021.8053 -8103.902 -8103.902 317.72297 317.72297 21673.665 21673.665 -1669.7244 -1669.7244 23000 -8026.6536 -8026.6536 -8106.1747 -8106.1747 307.75494 307.75494 21680.075 21680.075 -2658.7064 -2658.7064 Loop time of 32.4881 on 1 procs for 1000 steps with 2000 atoms Performance: 2.659 ns/day, 9.024 hours/ns, 30.780 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 | 31.915 | 31.915 | 31.915 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.39 Output | 0.000153 | 0.000153 | 0.000153 | 0.0 | 0.00 Modify | 0.37886 | 0.37886 | 0.37886 | 0.0 | 1.17 Other | | 0.06639 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 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: 329988.0 ave 329988 max 329988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329988 Ave neighs/atom = 164.99400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.072926703164, Press = 5.87617124066987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8026.6536 -8026.6536 -8106.1747 -8106.1747 307.75494 307.75494 21680.075 21680.075 -2658.7064 -2658.7064 24000 -8019.8765 -8019.8765 -8103.8696 -8103.8696 325.062 325.062 21645.114 21645.114 -156.28702 -156.28702 Loop time of 32.8358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.631 ns/day, 9.121 hours/ns, 30.455 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 | 32.257 | 32.257 | 32.257 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 0.39 Output | 0.00015311 | 0.00015311 | 0.00015311 | 0.0 | 0.00 Modify | 0.38389 | 0.38389 | 0.38389 | 0.0 | 1.17 Other | | 0.06675 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 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: 329936.0 ave 329936 max 329936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329936 Ave neighs/atom = 164.96800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.161038688701, Press = -4.31589018906266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8019.8765 -8019.8765 -8103.8696 -8103.8696 325.062 325.062 21645.114 21645.114 -156.28702 -156.28702 25000 -8025.8011 -8025.8011 -8107.7406 -8107.7406 317.11412 317.11412 21612.857 21612.857 -313.0873 -313.0873 Loop time of 32.4317 on 1 procs for 1000 steps with 2000 atoms Performance: 2.664 ns/day, 9.009 hours/ns, 30.834 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 | 31.865 | 31.865 | 31.865 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.39 Output | 0.00015148 | 0.00015148 | 0.00015148 | 0.0 | 0.00 Modify | 0.37596 | 0.37596 | 0.37596 | 0.0 | 1.16 Other | | 0.06539 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 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: 330530.0 ave 330530 max 330530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330530 Ave neighs/atom = 165.26500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.272487227716, Press = 2.01802216466346 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8025.8011 -8025.8011 -8107.7406 -8107.7406 317.11412 317.11412 21612.857 21612.857 -313.0873 -313.0873 26000 -8024.5772 -8024.5772 -8105.2481 -8105.2481 312.20476 312.20476 21590.704 21590.704 3463.8933 3463.8933 Loop time of 32.9874 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.163 hours/ns, 30.315 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 | 32.411 | 32.411 | 32.411 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.39 Output | 0.00015565 | 0.00015565 | 0.00015565 | 0.0 | 0.00 Modify | 0.3823 | 0.3823 | 0.3823 | 0.0 | 1.16 Other | | 0.0658 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 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: 331066.0 ave 331066 max 331066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331066 Ave neighs/atom = 165.53300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275904454847, Press = 2.20214622229788 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8024.5772 -8024.5772 -8105.2481 -8105.2481 312.20476 312.20476 21590.704 21590.704 3463.8933 3463.8933 27000 -8027.9208 -8027.9208 -8110.8637 -8110.8637 320.99731 320.99731 21614.445 21614.445 -1090.9057 -1090.9057 Loop time of 32.5392 on 1 procs for 1000 steps with 2000 atoms Performance: 2.655 ns/day, 9.039 hours/ns, 30.732 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 | 31.968 | 31.968 | 31.968 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12712 | 0.12712 | 0.12712 | 0.0 | 0.39 Output | 0.00020121 | 0.00020121 | 0.00020121 | 0.0 | 0.00 Modify | 0.37761 | 0.37761 | 0.37761 | 0.0 | 1.16 Other | | 0.06579 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 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: 331358.0 ave 331358 max 331358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331358 Ave neighs/atom = 165.67900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189989840918, Press = -1.94970019473512 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8027.9208 -8027.9208 -8110.8637 -8110.8637 320.99731 320.99731 21614.445 21614.445 -1090.9057 -1090.9057 28000 -8026.1991 -8026.1991 -8109.7572 -8109.7572 323.37861 323.37861 21596.472 21596.472 -240.01373 -240.01373 Loop time of 33.6423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.345 hours/ns, 29.724 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 | 33.06 | 33.06 | 33.06 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12997 | 0.12997 | 0.12997 | 0.0 | 0.39 Output | 0.00015591 | 0.00015591 | 0.00015591 | 0.0 | 0.00 Modify | 0.38557 | 0.38557 | 0.38557 | 0.0 | 1.15 Other | | 0.06642 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 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: 331222.0 ave 331222 max 331222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331222 Ave neighs/atom = 165.61100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.125101544459, Press = 3.37887261002767 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8026.1991 -8026.1991 -8109.7572 -8109.7572 323.37861 323.37861 21596.472 21596.472 -240.01373 -240.01373 29000 -8027.514 -8027.514 -8105.5721 -8105.5721 302.09282 302.09282 21605.798 21605.798 1733.67 1733.67 Loop time of 33.2079 on 1 procs for 1000 steps with 2000 atoms Performance: 2.602 ns/day, 9.224 hours/ns, 30.113 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 | 32.63 | 32.63 | 32.63 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.39 Output | 0.0001551 | 0.0001551 | 0.0001551 | 0.0 | 0.00 Modify | 0.38436 | 0.38436 | 0.38436 | 0.0 | 1.16 Other | | 0.06543 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 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: 331354.0 ave 331354 max 331354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331354 Ave neighs/atom = 165.67700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.129371388976, Press = 2.11677840849882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8027.514 -8027.514 -8105.13.9278 -8113.9278 254.80882 254.80882 21537.881 21537.881 -52.945398 -52.945398 30000 -8050.6825 -8050.6825 -8116.261 -8116.261 253.79545 253.79545 21517.298 21517.298 468.87599 468.87599 Loop time of 32.183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.685 ns/day, 8.940 hours/ns, 31.072 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 | 31.616 | 31.616 | 31.616 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1262 | 0.1262 | 0.1262 | 0.0 | 0.39 Output | 0.00015965 | 0.00015965 | 0.00015965 | 0.0 | 0.00 Modify | 0.37454 | 0.37454 | 0.37454 | 0.0 | 1.16 Other | | 0.06602 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 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: 332556.0 ave 332556 max 332556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332556 Ave neighs/atom = 166.27800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.760572885669, Press = -0.227248023006162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8050.6825 -8050.6825 -8116.261 -8116.261 253.79545 253.79545 21517.298 21517.298 468.87599 468.87599 31000 -8047.9025 -8047.9025 -8114.8663 -8114.8663 259.15679 259.15679 21562.88 21562.88 -2470.4165 -2470.4165 Loop time of 33.2363 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.232 hours/ns, 30.088 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 | 32.659 | 32.659 | 32.659 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.38 Output | 0.00019683 | 0.00019683 | 0.00019683 | 0.0 | 0.00 Modify | 0.3833 | 0.3833 | 0.3833 | 0.0 | 1.15 Other | | 0.06633 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 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: 332866.0 ave 332866 max 332866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332866 Ave neighs/atom = 166.43300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.822553419829, Press = -1.82477583622493 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8047.9025 -8047.9025 -8114.8663 -8114.8663 259.15679 259.15679 21562.88 21562.88 -2470.4165 -2470.4165 32000 -8051.3102 -8051.3102 -8114.6602 -8114.6602 245.17083 245.17083 21538.348 21538.348 102.77353 102.77353 Loop time of 33.0917 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.192 hours/ns, 30.219 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 | 32.512 | 32.512 | 32.512 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12813 | 0.12813 | 0.12813 | 0.0 | 0.39 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.38593 | 0.38593 | 0.38593 | 0.0 | 1.17 Other | | 0.06598 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 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: 332472.0 ave 332472 max 332472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332472 Ave neighs/atom = 166.23600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909199679716, Press = -0.428429652434273 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8051.3102 -8051.3102 -8114.6602 -8114.6602 245.17083 245.17083 21538.348 21538.348 102.77353 102.77353 33000 -8049.5288 -8049.5288 -8116.4237 -8116.4237 258.89025 258.89025 21503.045 21503.045 2126.903 2126.903 Loop time of 33.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.176 hours/ns, 30.272 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 | 32.46 | 32.46 | 32.46 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12807 | 0.12807 | 0.12807 | 0.0 | 0.39 Output | 0.00015562 | 0.00015562 | 0.00015562 | 0.0 | 0.00 Modify | 0.37974 | 0.37974 | 0.37974 | 0.0 | 1.15 Other | | 0.06558 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 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: 332658.0 ave 332658 max 332658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332658 Ave neighs/atom = 166.32900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954890729441, Press = 2.22073026602735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8049.5288 -8049.5288 -8116.4237 -8116.4237 258.89025 258.89025 21503.045 21503.045 2126.903 2126.903 34000 -8048.0753 -8048.0753 -8114.4465 -8114.4465 256.86359 256.86359 21528.311 21528.311 296.97796 296.97796 Loop time of 33.5512 on 1 procs for 1000 steps with 2000 atoms Performance: 2.575 ns/day, 9.320 hours/ns, 29.805 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 | 32.964 | 32.964 | 32.964 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12945 | 0.12945 | 0.12945 | 0.0 | 0.39 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.39121 | 0.39121 | 0.39121 | 0.0 | 1.17 Other | | 0.06624 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 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: 333246.0 ave 333246 max 333246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333246 Ave neighs/atom = 166.62300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.973788451851, Press = 0.650677712512567 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8048.0753 -8048.0753 -8114.4465 -8114.4465 256.86359 256.86359 21528.311 21528.311 296.97796 296.97796 35000 -8050.1033 -8050.1033 -8114.1183 -8114.1183 247.74451 247.74451 21556.257 21556.257 -1503.1621 -1503.1621 Loop time of 33.5536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.575 ns/day, 9.320 hours/ns, 29.803 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 | 32.977 | 32.977 | 32.977 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.128 | 0.128 | 0.128 | 0.0 | 0.38 Output | 0.00018963 | 0.00018963 | 0.00018963 | 0.0 | 0.00 Modify | 0.38218 | 0.38218 | 0.38218 | 0.0 | 1.14 Other | | 0.06614 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435.00 ave 5435 max 5435 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: 332646.0 ave 332646 max 332646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332646 Ave neighs/atom = 166.32300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935988218603, Press = 0.0870172421929449 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8050.1033 -8050.1033 -8114.1183 -8114.1183 247.74451 247.74451 21556.257 21556.257 -1503.1621 -1503.1621 36000 -8053.8994 -8053.8994 -8116.2121 -8116.2121 241.15686 241.15686 21550.57 21550.57 -2664.283 -2664.283 Loop time of 32.7879 on 1 procs for 1000 steps with 2000 atoms Performance: 2.635 ns/day, 9.108 hours/ns, 30.499 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 | 32.218 | 32.218 | 32.218 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.38 Output | 0.00015279 | 0.00015279 | 0.00015279 | 0.0 | 0.00 Modify | 0.37807 | 0.37807 | 0.37807 | 0.0 | 1.15 Other | | 0.06555 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 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: 332478.0 ave 332478 max 332478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332478 Ave neighs/atom = 166.23900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914990177072, Press = -1.9040200398114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8053.8994 -8053.8994 -8116.2121 -8116.2121 241.15686 241.15686 21550.57 21550.57 -2664.283 -2664.283 37000 -8050.4165 -8050.4165 -8115.6997 -8115.6997 252.65288 252.65288 21516.112 21516.112 882.76037 882.76037 Loop time of 33.9312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.546 ns/day, 9.425 hours/ns, 29.471 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 | 33.343 | 33.343 | 33.343 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13001 | 0.13001 | 0.13001 | 0.0 | 0.38 Output | 0.00015315 | 0.00015315 | 0.00015315 | 0.0 | 0.00 Modify | 0.39129 | 0.39129 | 0.39129 | 0.0 | 1.15 Other | | 0.06699 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 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: 332454.0 ave 332454 max 332454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332454 Ave neighs/atom = 166.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.852247333578, Press = -0.785430107756686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8050.4165 -8050.4165 -8115.6997 -8115.6997 252.65288 252.65288 21516.112 21516.112 882.76037 882.76037 38000 -8048.6624 -8048.6624 -8114.7423 -8114.7423 255.73598 255.73598 21513.574 21513.574 838.95166 838.95166 Loop time of 33.8522 on 1 procs for 1000 steps with 2000 atoms Performance: 2.552 ns/day, 9.403 hours/ns, 29.540 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 | 33.268 | 33.268 | 33.268 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12908 | 0.12908 | 0.12908 | 0.0 | 0.38 Output | 0.00015454 | 0.00015454 | 0.00015454 | 0.0 | 0.00 Modify | 0.38883 | 0.38883 | 0.38883 | 0.0 | 1.15 Other | | 0.0661 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 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: 333122.0 ave 333122 max 333122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333122 Ave neighs/atom = 166.56100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942789596793, Press = -1.89837900330602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8048.6624 -8048.6624 -8114.7423 -8114.7423 255.73598 255.73598 21513.574 21513.574 838.95166 838.95166 39000 -8048.6771 -8048.6771 -8113.4441 -8113.4441 250.65518 250.65518 21533.046 21533.046 -27.880559 -27.880559 Loop time of 32.4245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.007 hours/ns, 30.841 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 | 31.857 | 31.857 | 31.857 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.39 Output | 0.00015261 | 0.00015261 | 0.00015261 | 0.0 | 0.00 Modify | 0.37577 | 0.37577 | 0.37577 | 0.0 | 1.16 Other | | 0.06554 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 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: 333148.0 ave 333148 max 333148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333148 Ave neighs/atom = 166.57400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937193253293, Press = -0.918270518163682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8048.6771 -8048.6771 -8113.4441 -8113.4441 250.65518 250.65518 21533.046 21533.046 -27.880559 -27.880559 40000 -8052.3443 -8052.3443 -8116.7045 -8116.7045 249.08036 249.08036 21549.797 21549.797 -977.91797 -977.91797 Loop time of 31.3088 on 1 procs for 1000 steps with 2000 atoms Performance: 2.760 ns/day, 8.697 hours/ns, 31.940 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 | 30.756 | 30.756 | 30.756 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.39 Output | 0.00015432 | 0.00015432 | 0.00015432 | 0.0 | 0.00 Modify | 0.36424 | 0.36424 | 0.36424 | 0.0 | 1.16 Other | | 0.06599 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 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: 332750.0 ave 332750 max 332750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332750 Ave neighs/atom = 166.37500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971471112633, Press = 0.709235583001963 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8052.3443 -8052.3443 -8116.7045 -8116.7045 249.08036 249.08036 21549.797 21549.797 -977.91797 -977.91797 41000 -8052.5719 -8052.5719 -8116.9862 -8116.9862 249.28987 249.28987 21521.094 21521.094 746.8719 746.8719 Loop time of 32.8832 on 1 procs for 1000 steps with 2000 atoms Performance: 2.627 ns/day, 9.134 hours/ns, 30.411 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 | 32.31 | 32.31 | 32.31 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.39 Output | 0.00015292 | 0.00015292 | 0.00015292 | 0.0 | 0.00 Modify | 0.38007 | 0.38007 | 0.38007 | 0.0 | 1.16 Other | | 0.06597 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 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: 332516.0 ave 332516 max 332516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332516 Ave neighs/atom = 166.25800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963493654146, Press = 1.09583607392659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8052.5719 -8052.5719 -8116.9862 -8116.9862 249.28987 249.28987 21521.094 21521.094 746.8719 746.8719 42000 -8050.1995 -8050.1995 -8114.9503 -8114.9503 250.59225 250.59225 21556.076 21556.076 -1354.7945 -1354.7945 Loop time of 32.8075 on 1 procs for 1000 steps with 2000 atoms Performance: 2.634 ns/day, 9.113 hours/ns, 30.481 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 | 32.233 | 32.233 | 32.233 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.39 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.37958 | 0.37958 | 0.37958 | 0.0 | 1.16 Other | | 0.0664 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 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: 333222.0 ave 333222 max 333222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333222 Ave neighs/atom = 166.61100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.001635150569, Press = 0.360902529645592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8050.1995 -8050.1995 -8114.9503 -8114.9503 250.59225 250.59225 21556.076 21556.076 -1354.7945 -1354.7945 43000 -8051.6122 -8051.6122 -8115.578 -8115.578 247.55448 247.55448 21573.989 21573.989 -3695.5618 -3695.5618 Loop time of 34.1919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.527 ns/day, 9.498 hours/ns, 29.247 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 | 33.596 | 33.596 | 33.596 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13119 | 0.13119 | 0.13119 | 0.0 | 0.38 Output | 0.00015065 | 0.00015065 | 0.00015065 | 0.0 | 0.00 Modify | 0.39742 | 0.39742 | 0.39742 | 0.0 | 1.16 Other | | 0.0666 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 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: 332466.0 ave 332466 max 332466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332466 Ave neighs/atom = 166.23300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.003971092446, Press = -1.01096584542396 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8051.6122 -8051.6122 -8115.578 -8115.578 247.55448 247.55448 21573.989 21573.989 -3695.5618 -3695.5618 44000 -8048.0531 -8048.0531 -8114.3321 -8114.3321 256.50681 256.50681 21555.63 21555.63 -1443.0819 -1443.0819 Loop time of 32.1376 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.927 hours/ns, 31.116 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 | 31.57 | 31.57 | 31.57 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.39 Output | 0.00015491 | 0.00015491 | 0.00015491 | 0.0 | 0.00 Modify | 0.37627 | 0.37627 | 0.37627 | 0.0 | 1.17 Other | | 0.06558 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 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: 332134.0 ave 332134 max 332134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332134 Ave neighs/atom = 166.06700 Neighbor list builds = 0 Dangerous builds = 0 21527.6923827963 LAMMPS calculation completed 1.02640455874024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8037.3184 -8037.3184 -8107.9564 -8107.9564 273.3762 273.3762 21584.505 21584.505 -75.264661 -75.264661 45000 -8039.0175 -8039.0175 -8108.7222 -8108.7222 269.76454 269.76454 21549.668 21549.668 2253.1295 2253.1295 Loop time of 32.8522 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.126 hours/ns, 30.439 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 | 32.274 | 32.274 | 32.274 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12929 | 0.12929 | 0.12929 | 0.0 | 0.39 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.38355 | 0.38355 | 0.38355 | 0.0 | 1.17 Other | | 0.06482 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411.00 ave 5411 max 5411 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: 333100.0 ave 333100 max 333100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333100 Ave neighs/atom = 166.55000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828510097471, Press = -2.17108370714165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8039.0175 -8039.0175 -8108.7222 -8108.7222 269.76454 269.76454 21549.668 21549.668 2253.1295 2253.1295 46000 -8037.6082 -8037.6082 -8109.9451 -8109.9451 279.9515 279.9515 21514.203 21514.203 2375.5433 2375.5433 Loop time of 32.1423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.112 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 | 31.586 | 31.586 | 31.586 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12722 | 0.12722 | 0.12722 | 0.0 | 0.40 Output | 0.00015387 | 0.00015387 | 0.00015387 | 0.0 | 0.00 Modify | 0.36591 | 0.36591 | 0.36591 | 0.0 | 1.14 Other | | 0.06345 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 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: 333608.0 ave 333608 max 333608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333608 Ave neighs/atom = 166.80400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846086239266, Press = -2.60584693930906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8037.6082 -8037.6082 -8109.9451 -8109.9451 279.9515 279.9515 21514.203 21514.203 2375.5433 2375.5433 47000 -8038.9226 -8038.9226 -8109.0518 -8109.0518 271.40735 271.40735 21612.589 21612.589 -2700.4141 -2700.4141 Loop time of 32.1722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.686 ns/day, 8.937 hours/ns, 31.083 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 | 31.602 | 31.602 | 31.602 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12876 | 0.12876 | 0.12876 | 0.0 | 0.40 Output | 0.00015592 | 0.00015592 | 0.00015592 | 0.0 | 0.00 Modify | 0.37725 | 0.37725 | 0.37725 | 0.0 | 1.17 Other | | 0.06441 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 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: 334158.0 ave 334158 max 334158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334158 Ave neighs/atom = 167.07900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.851639366427, Press = -2.35015967774137 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8038.9226 -8038.9226 -8109.0518 -8109.0518 271.40735 271.40735 21612.589 21612.589 -2700.4141 -2700.4141 48000 -8037.9695 -8037.9695 -8109.3761 -8109.3761 276.35081 276.35081 21557.804 21557.804 2003.8605 2003.8605 Loop time of 32.694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.082 hours/ns, 30.587 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 | 32.117 | 32.117 | 32.117 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12879 | 0.12879 | 0.12879 | 0.0 | 0.39 Output | 0.00015483 | 0.00015483 | 0.00015483 | 0.0 | 0.00 Modify | 0.38304 | 0.38304 | 0.38304 | 0.0 | 1.17 Other | | 0.06485 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 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: 332616.0 ave 332616 max 332616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332616 Ave neighs/atom = 166.30800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848851281168, Press = -0.684623060561856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8037.9695 -8037.9695 -8109.3761 -8109.3761 276.35081 276.35081 21557.804 21557.804 2003.8605 2003.8605 49000 -8040.7949 -8040.7949 -8110.3202 -8110.3202 269.07013 269.07013 21572.604 21572.604 -71.471886 -71.471886 Loop time of 31.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.701 ns/day, 8.886 hours/ns, 31.260 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 | 31.423 | 31.423 | 31.423 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 0.40 Output | 0.00020866 | 0.00020866 | 0.00020866 | 0.0 | 0.00 Modify | 0.37391 | 0.37391 | 0.37391 | 0.0 | 1.17 Other | | 0.06483 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 333452.0 ave 333452 max 333452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333452 Ave neighs/atom = 166.72600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818276263351, Press = -1.68649870299311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8040.7949 -8040.7949 -8110.3202 -8110.3202 269.07013 269.07013 21572.604 21572.604 -71.471886 -71.471886 50000 -8037.5398 -8037.5398 -8110.2073 -8110.2073 281.23066 281.23066 21597.001 21597.001 -3225.7682 -3225.7682 Loop time of 32.7072 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.085 hours/ns, 30.574 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 | 32.131 | 32.131 | 32.131 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12941 | 0.12941 | 0.12941 | 0.0 | 0.40 Output | 0.00015588 | 0.00015588 | 0.00015588 | 0.0 | 0.00 Modify | 0.38197 | 0.38197 | 0.38197 | 0.0 | 1.17 Other | | 0.06497 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 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: 333320.0 ave 333320 max 333320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333320 Ave neighs/atom = 166.66000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.807627591707, Press = -2.3894232784849 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8037.5398 -8037.5398 -8110.2073 -8110.2073 281.23066 281.23066 21597.001 21597.001 -3225.7682 -3225.7682 51000 -8038.2366 -8038.2366 -8109.5512 -8109.5512 275.99489 275.99489 21545.839 21545.839 1767.3947 1767.3947 Loop time of 32.2228 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.951 hours/ns, 31.034 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 | 31.653 | 31.653 | 31.653 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.40 Output | 0.00015586 | 0.00015586 | 0.00015586 | 0.0 | 0.00 Modify | 0.37581 | 0.37581 | 0.37581 | 0.0 | 1.17 Other | | 0.06501 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 332842.0 ave 332842 max 332842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332842 Ave neighs/atom = 166.42100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817552316441, Press = -0.589625998621359 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8038.2366 -8038.2366 -8109.5512 -8109.5512 275.99489 275.99489 21545.839 21545.839 1767.3947 1767.3947 52000 -8039.8337 -8039.8337 -8108.2215 -8108.2215 264.66794 264.66794 21616.572 21616.572 -2267.9257 -2267.9257 Loop time of 33.14 on 1 procs for 1000 steps with 2000 atoms Performance: 2.607 ns/day, 9.206 hours/ns, 30.175 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 | 32.559 | 32.559 | 32.559 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.39 Output | 0.0002009 | 0.0002009 | 0.0002009 | 0.0 | 0.00 Modify | 0.38671 | 0.38671 | 0.38671 | 0.0 | 1.17 Other | | 0.06471 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 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: 333986.0 ave 333986 max 333986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333986 Ave neighs/atom = 166.99300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817056802785, Press = -1.90218026698473 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8039.8337 -8039.8337 -8108.2215 -8108.2215 264.66794 264.66794 21616.572 21616.572 -2267.9257 -2267.9257 53000 -8039.7464 -8039.7464 -8109.0189 -8109.0189 268.09149 268.09149 21609.935 21609.935 -3432.1341 -3432.1341 Loop time of 33.1219 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.201 hours/ns, 30.191 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 | 32.543 | 32.543 | 32.543 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.39 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.38461 | 0.38461 | 0.38461 | 0.0 | 1.16 Other | | 0.06429 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 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: 332576.0 ave 332576 max 332576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332576 Ave neighs/atom = 166.28800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.808747445248, Press = -1.47604363105876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8039.7464 -8039.7464 -8109.0189 -8109.0189 268.09149 268.09149 21609.935 21609.935 -3432.1341 -3432.1341 54000 -8038.8398 -8038.8398 -8110.1509 -8110.1509 275.98124 275.98124 21584.044 21584.044 -949.61425 -949.61425 Loop time of 32.7903 on 1 procs for 1000 steps with 2000 atoms Performance: 2.635 ns/day, 9.108 hours/ns, 30.497 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 | 32.205 | 32.205 | 32.205 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13186 | 0.13186 | 0.13186 | 0.0 | 0.40 Output | 0.00020041 | 0.00020041 | 0.00020041 | 0.0 | 0.00 Modify | 0.38805 | 0.38805 | 0.38805 | 0.0 | 1.18 Other | | 0.06525 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 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: 332514.0 ave 332514 max 332514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332514 Ave neighs/atom = 166.25700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826056155392, Press = -2.36019826884615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8038.8398 -8038.8398 -8110.1509 -8110.1509 275.98124 275.98124 21584.044 21584.044 -949.61425 -949.61425 55000 -8037.2806 -8037.2806 -8107.9342 -8107.9342 273.43654 273.43654 21578.007 21578.007 432.95179 432.95179 Loop time of 32.0836 on 1 procs for 1000 steps with 2000 atoms Performance: 2.693 ns/day, 8.912 hours/ns, 31.169 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 | 31.517 | 31.517 | 31.517 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 0.40 Output | 0.00015273 | 0.00015273 | 0.00015273 | 0.0 | 0.00 Modify | 0.37449 | 0.37449 | 0.37449 | 0.0 | 1.17 Other | | 0.06486 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406.00 ave 5406 max 5406 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: 333018.0 ave 333018 max 333018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333018 Ave neighs/atom = 166.50900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.799350521428, Press = 0.0556945859833404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8037.2806 -8037.2806 -8107.9342 -8107.9342 273.43654 273.43654 21578.007 21578.007 432.95179 432.95179 56000 -8043.5593 -8043.5593 -8111.6597 -8111.6597 263.5554 263.5554 21543.178 21543.178 1388.5978 1388.5978 Loop time of 32.2872 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.972 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 | 31.718 | 31.718 | 31.718 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.40 Output | 0.00015428 | 0.00015428 | 0.00015428 | 0.0 | 0.00 Modify | 0.37645 | 0.37645 | 0.37645 | 0.0 | 1.17 Other | | 0.06401 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426.00 ave 5426 max 5426 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: 333212.0 ave 333212 max 333212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333212 Ave neighs/atom = 166.60600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.783578830395, Press = -0.285366824146232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8043.5593 -8043.5593 -8111.6597 -8111.6597 263.5554 263.5554 21543.178 21543.178 1388.5978 1388.5978 57000 -8039.2043 -8039.2043 -8109.611 -8109.611 272.48111 272.48111 21537.741 21537.741 1445.8279 1445.8279 Loop time of 31.9661 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.879 hours/ns, 31.283 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 | 31.401 | 31.401 | 31.401 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.40 Output | 0.00015542 | 0.00015542 | 0.00015542 | 0.0 | 0.00 Modify | 0.37433 | 0.37433 | 0.37433 | 0.0 | 1.17 Other | | 0.06458 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 333732.0 ave 333732 max 333732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333732 Ave neighs/atom = 166.86600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.748475350039, Press = -1.01240279383398 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8039.2043 -8039.2043 -8109.611 -8109.611 272.48111 272.48111 21537.741 21537.741 1445.8279 1445.8279 58000 -8036.4544 -8036.4544 -8107.5823 -8107.5823 275.27226 275.27226 21576.851 21576.851 -214.82526 -214.82526 Loop time of 31.5896 on 1 procs for 1000 steps with 2000 atoms Performance: 2.735 ns/day, 8.775 hours/ns, 31.656 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 | 31.032 | 31.032 | 31.032 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.40 Output | 0.00019338 | 0.00019338 | 0.00019338 | 0.0 | 0.00 Modify | 0.36765 | 0.36765 | 0.36765 | 0.0 | 1.16 Other | | 0.06416 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 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: 333704.0 ave 333704 max 333704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333704 Ave neighs/atom = 166.85200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.72975868297, Press = -1.06795246472549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8036.4544 -8036.4544 -8107.5823 -8107.5823 275.27226 275.27226 21576.851 21576.851 -214.82526 -214.82526 59000 -8041.5207 -8041.5207 -8110.7194 -8110.7194 267.80605 267.80605 21585.99 21585.99 -2626.2421 -2626.2421 Loop time of 32.9677 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.158 hours/ns, 30.333 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 | 32.388 | 32.388 | 32.388 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.39 Output | 0.00020085 | 0.00020085 | 0.00020085 | 0.0 | 0.00 Modify | 0.38486 | 0.38486 | 0.38486 | 0.0 | 1.17 Other | | 0.06481 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433.00 ave 5433 max 5433 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: 333352.0 ave 333352 max 333352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333352 Ave neighs/atom = 166.67600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.735625118032, Press = 0.441582281197642 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8041.5207 -8041.5207 -8110.7194 -8110.7194 267.80605 267.80605 21585.99 21585.99 -2626.2421 -2626.2421 60000 -8037.4442 -8037.4442 -8108.921 -8108.921 276.6227 276.6227 21577.567 21577.567 -1400.8908 -1400.8908 Loop time of 33.4669 on 1 procs for 1000 steps with 2000 atoms Performance: 2.582 ns/day, 9.296 hours/ns, 29.880 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 | 32.875 | 32.875 | 32.875 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13136 | 0.13136 | 0.13136 | 0.0 | 0.39 Output | 0.00015314 | 0.00015314 | 0.00015314 | 0.0 | 0.00 Modify | 0.3942 | 0.3942 | 0.3942 | 0.0 | 1.18 Other | | 0.06579 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 333070.0 ave 333070 max 333070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333070 Ave neighs/atom = 166.53500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.694375381682, Press = -0.665666316698059 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8037.4442 -8037.4442 -8108.921 -8108.921 276.6227 276.6227 21577.567 21577.567 -1400.8908 -1400.8908 61000 -8038.0625 -8038.0625 -8110.074 -8110.074 278.69179 278.69179 21562.463 21562.463 -1146.499 -1146.499 Loop time of 32.8968 on 1 procs for 1000 steps with 2000 atoms Performance: 2.626 ns/day, 9.138 hours/ns, 30.398 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 | 32.32 | 32.32 | 32.32 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.39 Output | 0.00015383 | 0.00015383 | 0.00015383 | 0.0 | 0.00 Modify | 0.38217 | 0.38217 | 0.38217 | 0.0 | 1.16 Other | | 0.06507 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5400.00 ave 5400 max 5400 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: 333236.0 ave 333236 max 333236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333236 Ave neighs/atom = 166.61800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.696677161292, Press = 0.00672662380398872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8038.0625 -8038.0625 -8110.074 -8110.074 278.69179 278.69179 21562.463 21562.463 -1146.499 -1146.499 62000 -8041.4659 -8041.4659 -8110.6618 -8110.6618 267.79532 267.79532 21569.515 21569.515 -828.2879 -828.2879 Loop time of 31.842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.845 hours/ns, 31.405 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 | 31.28 | 31.28 | 31.28 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 0.40 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.37072 | 0.37072 | 0.37072 | 0.0 | 1.16 Other | | 0.06399 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 333384.0 ave 333384 max 333384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333384 Ave neighs/atom = 166.69200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.707070875191, Press = -1.2194848282998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8041.4659 -8041.4659 -8110.6618 -8110.6618 267.79532 267.79532 21569.515 21569.515 -828.2879 -828.2879 63000 -8040.1855 -8040.1855 -8109.3469 -8109.3469 267.66187 267.66187 21542.232 21542.232 2080.6464 2080.6464 Loop time of 32.4412 on 1 procs for 1000 steps with 2000 atoms Performance: 2.663 ns/day, 9.011 hours/ns, 30.825 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 | 31.874 | 31.874 | 31.874 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.40 Output | 0.000153 | 0.000153 | 0.000153 | 0.0 | 0.00 Modify | 0.37507 | 0.37507 | 0.37507 | 0.0 | 1.16 Other | | 0.06408 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402.00 ave 5402 max 5402 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: 333486.0 ave 333486 max 333486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333486 Ave neighs/atom = 166.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.701923153034, Press = -1.25239740416503 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8040.1855 -8040.1855 -8109.3469 -8109.3469 267.66187 267.66187 21542.232 21542.232 2080.6464 2080.6464 64000 -8037.1076 -8037.1076 -8108.227 -8108.227 275.23953 275.23953 21570.715 21570.715 0.60499292 0.60499292 Loop time of 32.3841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.668 ns/day, 8.996 hours/ns, 30.879 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 | 31.814 | 31.814 | 31.814 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.40 Output | 0.0001558 | 0.0001558 | 0.0001558 | 0.0 | 0.00 Modify | 0.37661 | 0.37661 | 0.37661 | 0.0 | 1.16 Other | | 0.06407 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402.00 ave 5402 max 5402 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: 333748.0 ave 333748 max 333748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333748 Ave neighs/atom = 166.87400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.719688425811, Press = -0.0178442692101052 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8037.1076 -8037.1076 -8108.227 -8108.227 275.23953 275.23953 21570.715 21570.715 0.60499292 0.60499292 65000 -8038.8156 -8038.8156 -8109.8441 -8109.8441 274.88763 274.88763 21562.644 21562.644 521.84809 521.84809 Loop time of 32.4984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.659 ns/day, 9.027 hours/ns, 30.771 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 | 31.919 | 31.919 | 31.919 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.40 Output | 0.00015325 | 0.00015325 | 0.00015325 | 0.0 | 0.00 Modify | 0.38461 | 0.38461 | 0.38461 | 0.0 | 1.18 Other | | 0.06511 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415.00 ave 5415 max 5415 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: 333344.0 ave 333344 max 333344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333344 Ave neighs/atom = 166.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.720452973607, Press = 0.721869461722665 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8038.8156 -8038.8156 -8109.8441 -8109.8441 274.88763 274.88763 21562.644 21562.644 521.84809 521.84809 66000 -8037.1137 -8037.1137 -8110.7537 -8110.7537 284.99445 284.99445 21497.289 21497.289 3787.1578 3787.1578 Loop time of 32.0243 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.896 hours/ns, 31.226 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 | 31.455 | 31.455 | 31.455 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.40 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.37556 | 0.37556 | 0.37556 | 0.0 | 1.17 Other | | 0.06457 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409.00 ave 5409 max 5409 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: 333456.0 ave 333456 max 333456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333456 Ave neighs/atom = 166.72800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.741489596725, Press = 0.197392808156942 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8037.1137 -8037.1137 -8110.7537 -8110.7537 284.99445 284.99445 21497.289 21497.289 3787.1578 3787.1578 67000 -8041.8154 -8041.8154 -8109.3162 -8109.3162 261.23536 261.23536 21572.946 21572.946 497.42181 497.42181 Loop time of 32.5572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.715 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 | 31.979 | 31.979 | 31.979 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12936 | 0.12936 | 0.12936 | 0.0 | 0.40 Output | 0.00015435 | 0.00015435 | 0.00015435 | 0.0 | 0.00 Modify | 0.38363 | 0.38363 | 0.38363 | 0.0 | 1.18 Other | | 0.06485 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 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: 334250.0 ave 334250 max 334250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334250 Ave neighs/atom = 167.12500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754297309936, Press = -1.05666352703906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8041.8154 -8041.8154 -8109.3162 -8109.3162 261.23536 261.23536 21572.946 21572.946 497.42181 497.42181 68000 -8036.9912 -8036.9912 -8109.5929 -8109.5929 280.97619 280.97619 21548.145 21548.145 412.09672 412.09672 Loop time of 31.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.775 ns/day, 8.649 hours/ns, 32.118 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 | 30.583 | 30.583 | 30.583 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12479 | 0.12479 | 0.12479 | 0.0 | 0.40 Output | 0.00015459 | 0.00015459 | 0.00015459 | 0.0 | 0.00 Modify | 0.36403 | 0.36403 | 0.36403 | 0.0 | 1.17 Other | | 0.06369 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423.00 ave 5423 max 5423 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: 333260.0 ave 333260 max 333260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333260 Ave neighs/atom = 166.63000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764171480332, Press = -1.42857132563018 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8036.9912 -8036.9912 -8109.5929 -8109.5929 280.97619 280.97619 21548.145 21548.145 412.09672 412.09672 69000 -8038.854 -8038.854 -8110.499 -8110.499 277.27372 277.27372 21555.262 21555.262 997.11137 997.11137 Loop time of 32.1439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.929 hours/ns, 31.110 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 | 31.574 | 31.574 | 31.574 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.40 Output | 0.00015536 | 0.00015536 | 0.00015536 | 0.0 | 0.00 Modify | 0.37738 | 0.37738 | 0.37738 | 0.0 | 1.17 Other | | 0.06401 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 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: 333958.0 ave 333958 max 333958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333958 Ave neighs/atom = 166.97900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.767087992817, Press = -1.04549751882432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8038.854 -8038.854 -8110.499 -8110.499 277.27372 277.27372 21555.262 21555.262 997.11137 997.11137 70000 -8040.8281 -8040.8281 -8109.9124 -8109.9124 267.3635 267.3635 21550.543 21550.543 364.10914 364.10914 Loop time of 31.6187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.783 hours/ns, 31.627 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 | 31.059 | 31.059 | 31.059 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 0.40 Output | 0.00015114 | 0.00015114 | 0.00015114 | 0.0 | 0.00 Modify | 0.3691 | 0.3691 | 0.3691 | 0.0 | 1.17 Other | | 0.06429 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403.00 ave 5403 max 5403 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: 333594.0 ave 333594 max 333594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333594 Ave neighs/atom = 166.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778957065469, Press = -1.34545982705722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8040.8281 -8040.8281 -8109.9124 -8109.9124 267.3635 267.3635 21550.543 21550.543 364.10914 364.10914 71000 -8038.7545 -8038.7545 -8108.4968 -8108.4968 269.90995 269.90995 21587.605 21587.605 -348.14767 -348.14767 Loop time of 31.1992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.666 hours/ns, 32.052 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 | 30.647 | 30.647 | 30.647 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12526 | 0.12526 | 0.12526 | 0.0 | 0.40 Output | 0.00015229 | 0.00015229 | 0.00015229 | 0.0 | 0.00 Modify | 0.3631 | 0.3631 | 0.3631 | 0.0 | 1.16 Other | | 0.06375 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403.00 ave 5403 max 5403 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: 333488.0 ave 333488 max 333488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333488 Ave neighs/atom = 166.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786455383821, Press = -1.34726271319846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8038.7545 -8038.7545 -8108.4968 -8108.4968 269.90995 269.90995 21587.605 21587.605 -348.14767 -348.14767 72000 -8037.8688 -8037.8688 -8108.4117 -8108.4117 273.00827 273.00827 21616.281 21616.281 -2879.4543 -2879.4543 Loop time of 32.6189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.061 hours/ns, 30.657 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 | 32.044 | 32.044 | 32.044 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12831 | 0.12831 | 0.12831 | 0.0 | 0.39 Output | 0.00015677 | 0.00015677 | 0.00015677 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 1.17 Other | | 0.06509 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 333074.0 ave 333074 max 333074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333074 Ave neighs/atom = 166.53700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.798001572138, Press = -0.606540505790368 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8037.8688 -8037.8688 -8108.4117 -8108.4117 273.00827 273.00827 21616.281 21616.281 -2879.4543 -2879.4543 73000 -8039.4661 -8039.4661 -8111.5082 -8111.5082 278.81069 278.81069 21544.382 21544.382 -709.37215 -709.37215 Loop time of 32.0493 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.903 hours/ns, 31.202 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 | 31.484 | 31.484 | 31.484 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12791 | 0.12791 | 0.12791 | 0.0 | 0.40 Output | 0.00014865 | 0.00014865 | 0.00014865 | 0.0 | 0.00 Modify | 0.37365 | 0.37365 | 0.37365 | 0.0 | 1.17 Other | | 0.06397 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 332296.0 ave 332296 max 332296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332296 Ave neighs/atom = 166.14800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824667050197, Press = -0.597459028763336 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8039.4661 -8039.4661 -8111.5082 -8111.5082 278.81069 278.81069 21544.382 21544.382 -709.37215 -709.37215 74000 -8038.9623 -8038.9623 -8107.7854 -8107.7854 266.35239 266.35239 21597.37 21597.37 -1851.676 -1851.676 Loop time of 32.6011 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.674 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 | 32.026 | 32.026 | 32.026 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.39 Output | 0.0001556 | 0.0001556 | 0.0001556 | 0.0 | 0.00 Modify | 0.38222 | 0.38222 | 0.38222 | 0.0 | 1.17 Other | | 0.0646 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415.00 ave 5415 max 5415 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: 333570.0 ave 333570 max 333570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333570 Ave neighs/atom = 166.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.798103549291, Press = -0.0826586816218225 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8038.9623 -8038.9623 -8107.7854 -8107.7854 266.35239 266.35239 21597.37 21597.37 -1851.676 -1851.676 75000 -8040.2113 -8040.2113 -8111.0326 -8111.0326 274.0858 274.0858 21562.243 21562.243 250.22269 250.22269 Loop time of 31.7838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.829 hours/ns, 31.463 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 | 31.219 | 31.219 | 31.219 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12642 | 0.12642 | 0.12642 | 0.0 | 0.40 Output | 0.00019661 | 0.00019661 | 0.00019661 | 0.0 | 0.00 Modify | 0.37328 | 0.37328 | 0.37328 | 0.0 | 1.17 Other | | 0.06518 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 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: 332964.0 ave 332964 max 332964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332964 Ave neighs/atom = 166.48200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.797127695827, Press = -1.06221740648694 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8040.2113 -8040.2113 -8111.0326 -8111.0326 274.0858 274.0858 21562.243 21562.243 250.22269 250.22269 76000 -8038.3487 -8038.3487 -8110.1628 -8110.1628 277.92822 277.92822 21593.129 21593.129 -1215.0364 -1215.0364 Loop time of 31.5794 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.772 hours/ns, 31.666 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 | 31.02 | 31.02 | 31.02 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.40 Output | 0.00015601 | 0.00015601 | 0.00015601 | 0.0 | 0.00 Modify | 0.36964 | 0.36964 | 0.36964 | 0.0 | 1.17 Other | | 0.06429 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 333582.0 ave 333582 max 333582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333582 Ave neighs/atom = 166.79100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779498176002, Press = -0.960968970471411 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8038.3487 -8038.3487 -8110.1628 -8110.1628 277.92822 277.92822 21593.129 21593.129 -1215.0364 -1215.0364 77000 -8035.6865 -8035.6865 -8108.2481 -8108.2481 280.82122 280.82122 21550.415 21550.415 1002.1155 1002.1155 Loop time of 31.8763 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.855 hours/ns, 31.371 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 | 31.311 | 31.311 | 31.311 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12705 | 0.12705 | 0.12705 | 0.0 | 0.40 Output | 0.00019202 | 0.00019202 | 0.00019202 | 0.0 | 0.00 Modify | 0.37328 | 0.37328 | 0.37328 | 0.0 | 1.17 Other | | 0.0644 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5404.00 ave 5404 max 5404 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: 332784.0 ave 332784 max 332784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332784 Ave neighs/atom = 166.39200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793769341946, Press = -1.39072217733376 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8035.6865 -8035.6865 -8108.2481 -8108.2481 280.82122 280.82122 21550.415 21550.415 1002.1155 1002.1155 78000 -8038.942 -8038.942 -8110.3363 -8110.3363 276.30334 276.30334 21595.308 21595.308 -2869.6044 -2869.6044 Loop time of 31.7064 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.807 hours/ns, 31.539 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 | 31.145 | 31.145 | 31.145 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.40 Output | 0.00015302 | 0.00015302 | 0.00015302 | 0.0 | 0.00 Modify | 0.36996 | 0.36996 | 0.36996 | 0.0 | 1.17 Other | | 0.06507 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 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: 333650.0 ave 333650 max 333650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333650 Ave neighs/atom = 166.82500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.829778431398, Press = -2.0576060455381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8038.942 -8038.942 -8110.3363 -8110.3363 276.30334 276.30334 21595.308 21595.308 -2869.6044 -2869.6044 79000 -8036.1959 -8036.1959 -8107.9663 -8107.9663 277.75888 277.75888 21571.828 21571.828 -18.400698 -18.400698 Loop time of 32.5588 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.714 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 | 31.984 | 31.984 | 31.984 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13019 | 0.13019 | 0.13019 | 0.0 | 0.40 Output | 0.00014893 | 0.00014893 | 0.00014893 | 0.0 | 0.00 Modify | 0.37966 | 0.37966 | 0.37966 | 0.0 | 1.17 Other | | 0.0652 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 332774.0 ave 332774 max 332774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332774 Ave neighs/atom = 166.38700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852766876708, Press = -0.955667425100534 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8036.1959 -8036.1959 -8107.9663 -8107.9663 277.75888 277.75888 21571.828 21571.828 -18.400698 -18.400698 80000 -8040.9842 -8040.9842 -8109.8876 -8109.8876 266.66319 266.66319 21516.914 21516.914 3603.0221 3603.0221 Loop time of 31.7943 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.832 hours/ns, 31.452 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 | 31.232 | 31.232 | 31.232 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.40 Output | 0.00015842 | 0.00015842 | 0.00015842 | 0.0 | 0.00 Modify | 0.37127 | 0.37127 | 0.37127 | 0.0 | 1.17 Other | | 0.06401 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 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: 333178.0 ave 333178 max 333178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333178 Ave neighs/atom = 166.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852382570373, Press = -0.626694690302077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8040.9842 -8040.9842 -8109.8876 -8109.8876 266.66319 266.66319 21516.914 21516.914 3603.0221 3603.0221 81000 -8037.063 -8037.063 -8109.5263 -8109.5263 280.44023 280.44023 21543.277 21543.277 1010.8448 1010.8448 Loop time of 32.6885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.080 hours/ns, 30.592 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 | 32.109 | 32.109 | 32.109 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.40 Output | 0.00020078 | 0.00020078 | 0.00020078 | 0.0 | 0.00 Modify | 0.38308 | 0.38308 | 0.38308 | 0.0 | 1.17 Other | | 0.06532 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 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: 334190.0 ave 334190 max 334190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334190 Ave neighs/atom = 167.09500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838879403783, Press = -1.32942150366226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8037.063 -8037.063 -8109.5263 -8109.5263 280.44023 280.44023 21543.277 21543.277 1010.8448 1010.8448 82000 -8042.1328 -8042.1328 -8109.7066 -8109.7066 261.5173 261.5173 21563.127 21563.127 103.98486 103.98486 Loop time of 31.4049 on 1 procs for 1000 steps with 2000 atoms Performance: 2.751 ns/day, 8.724 hours/ns, 31.842 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 | 30.847 | 30.847 | 30.847 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12609 | 0.12609 | 0.12609 | 0.0 | 0.40 Output | 0.00044867 | 0.00044867 | 0.00044867 | 0.0 | 0.00 Modify | 0.36646 | 0.36646 | 0.36646 | 0.0 | 1.17 Other | | 0.06471 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 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: 333744.0 ave 333744 max 333744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333744 Ave neighs/atom = 166.87200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820140342484, Press = -0.967329383834554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8042.1328 -8042.1328 -8109.7066 -8109.7066 261.5173 261.5173 21563.127 21563.127 103.98486 103.98486 83000 -8036.3338 -8036.3338 -8109.4033 -8109.4033 282.7866 282.7866 21572.975 21572.975 457.54925 457.54925 Loop time of 31.4285 on 1 procs for 1000 steps with 2000 atoms Performance: 2.749 ns/day, 8.730 hours/ns, 31.818 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 | 30.871 | 30.871 | 30.871 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 0.40 Output | 0.00015433 | 0.00015433 | 0.00015433 | 0.0 | 0.00 Modify | 0.36702 | 0.36702 | 0.36702 | 0.0 | 1.17 Other | | 0.06393 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407.00 ave 5407 max 5407 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: 333344.0 ave 333344 max 333344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333344 Ave neighs/atom = 166.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.797058598135, Press = -1.6452524309049 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8036.3338 -8036.3338 -8109.4033 -8109.4033 282.7866 282.7866 21572.975 21572.975 457.54925 457.54925 84000 -8040.1401 -8040.1401 -8108.9019 -8108.9019 266.11536 266.11536 21605.956 21605.956 -1289.7323 -1289.7323 Loop time of 32.2021 on 1 procs for 1000 steps with 2000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.054 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 | 31.634 | 31.634 | 31.634 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12717 | 0.12717 | 0.12717 | 0.0 | 0.39 Output | 0.00015359 | 0.00015359 | 0.00015359 | 0.0 | 0.00 Modify | 0.37678 | 0.37678 | 0.37678 | 0.0 | 1.17 Other | | 0.06391 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403.00 ave 5403 max 5403 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: 333298.0 ave 333298 max 333298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333298 Ave neighs/atom = 166.64900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788888047063, Press = 0.0404003275594395 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8040.1401 -8040.1401 -8108.9019 -8108.9019 266.11536 266.11536 21605.956 21605.956 -1289.7323 -1289.7323 85000 -8039.9823 -8039.9823 -8111.2767 -8111.2767 275.91646 275.91646 21532.845 21532.845 2330.1974 2330.1974 Loop time of 31.5972 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.777 hours/ns, 31.648 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 | 31.038 | 31.038 | 31.038 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.40 Output | 0.0001501 | 0.0001501 | 0.0001501 | 0.0 | 0.00 Modify | 0.3691 | 0.3691 | 0.3691 | 0.0 | 1.17 Other | | 0.06379 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 332818.0 ave 332818 max 332818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332818 Ave neighs/atom = 166.40900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.790624130301, Press = -0.48650489697627 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8039.9823 -8039.9823 -8111.2767 -8111.2767 275.91646 275.91646 21532.845 21532.845 2330.1974 2330.1974 86000 -8036.0855 -8036.0855 -8107.1957 -8107.1957 275.20385 275.20385 21560.473 21560.473 542.2954 542.2954 Loop time of 31.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 2.723 ns/day, 8.815 hours/ns, 31.512 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 | 31.165 | 31.165 | 31.165 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 0.40 Output | 0.00020019 | 0.00020019 | 0.00020019 | 0.0 | 0.00 Modify | 0.37631 | 0.37631 | 0.37631 | 0.0 | 1.19 Other | | 0.06482 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411.00 ave 5411 max 5411 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: 333842.0 ave 333842 max 333842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333842 Ave neighs/atom = 166.92100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802915468491, Press = -0.323545516903438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8036.0855 -8036.0855 -8107.1957 -8107.1957 275.20385 275.20385 21560.473 21560.473 542.2954 542.2954 87000 -8040.1769 -8040.1769 -8109.3705 -8109.3705 267.78625 267.78625 21595.727 21595.727 -829.6481 -829.6481 Loop time of 32.3293 on 1 procs for 1000 steps with 2000 atoms Performance: 2.672 ns/day, 8.980 hours/ns, 30.932 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 | 31.76 | 31.76 | 31.76 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12728 | 0.12728 | 0.12728 | 0.0 | 0.39 Output | 0.00020332 | 0.00020332 | 0.00020332 | 0.0 | 0.00 Modify | 0.3766 | 0.3766 | 0.3766 | 0.0 | 1.16 Other | | 0.06482 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 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: 333638.0 ave 333638 max 333638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333638 Ave neighs/atom = 166.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824328331915, Press = -1.37460630683584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8040.1769 -8040.1769 -8109.3705 -8109.3705 267.78625 267.78625 21595.727 21595.727 -829.6481 -829.6481 88000 -8039.5531 -8039.5531 -8109.473 -8109.473 270.59734 270.59734 21587.207 21587.207 -1498.2698 -1498.2698 Loop time of 32.0156 on 1 procs for 1000 steps with 2000 atoms Performance: 2.699 ns/day, 8.893 hours/ns, 31.235 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 | 31.453 | 31.453 | 31.453 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12699 | 0.12699 | 0.12699 | 0.0 | 0.40 Output | 0.0001536 | 0.0001536 | 0.0001536 | 0.0 | 0.00 Modify | 0.37102 | 0.37102 | 0.37102 | 0.0 | 1.16 Other | | 0.06462 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 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: 332796.0 ave 332796 max 332796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332796 Ave neighs/atom = 166.39800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8299851985, Press = -0.997507089064242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8039.5531 -8039.5531 -8109.473 -8109.473 270.59734 270.59734 21587.207 21587.207 -1498.2698 -1498.2698 89000 -8039.0059 -8039.0059 -8109.3592 -8109.3592 272.2745 272.2745 21589.329 21589.329 -1333.3512 -1333.3512 Loop time of 31.6958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.804 hours/ns, 31.550 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 | 31.135 | 31.135 | 31.135 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12573 | 0.12573 | 0.12573 | 0.0 | 0.40 Output | 0.00015233 | 0.00015233 | 0.00015233 | 0.0 | 0.00 Modify | 0.37088 | 0.37088 | 0.37088 | 0.0 | 1.17 Other | | 0.0639 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 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: 333198.0 ave 333198 max 333198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333198 Ave neighs/atom = 166.59900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.804319947282, Press = -0.51020183316793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8039.0059 -8039.0059 -8109.3592 -8109.3592 272.2745 272.2745 21589.329 21589.329 -1333.3512 -1333.3512 90000 -8040.8862 -8040.8862 -8109.1375 -8109.1375 264.13945 264.13945 21549.663 21549.663 1350.8613 1350.8613 Loop time of 31.567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.737 ns/day, 8.769 hours/ns, 31.679 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 | 31.008 | 31.008 | 31.008 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12762 | 0.12762 | 0.12762 | 0.0 | 0.40 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.3671 | 0.3671 | 0.3671 | 0.0 | 1.16 Other | | 0.06416 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 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: 332690.0 ave 332690 max 332690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332690 Ave neighs/atom = 166.34500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.79500251627, Press = -0.631349612016285 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8040.8862 -8040.8862 -8109.1375 -8109.1375 264.13945 264.13945 21549.663 21549.663 1350.8613 1350.8613 91000 -8036.6818 -8036.6818 -8107.0054 -8107.0054 272.15968 272.15968 21574.346 21574.346 816.32298 816.32298 Loop time of 32.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.624 ns/day, 9.146 hours/ns, 30.370 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 | 32.349 | 32.349 | 32.349 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.40 Output | 0.00019558 | 0.00019558 | 0.00019558 | 0.0 | 0.00 Modify | 0.38158 | 0.38158 | 0.38158 | 0.0 | 1.16 Other | | 0.06513 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 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: 333674.0 ave 333674 max 333674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333674 Ave neighs/atom = 166.83700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.780377435665, Press = -0.718725471599583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8036.6818 -8036.6818 -8107.0054 -8107.0054 272.15968 272.15968 21574.346 21574.346 816.32298 816.32298 92000 -8038.0364 -8038.0364 -8111.4152 -8111.4152 283.9838 283.9838 21510.543 21510.543 3467.3508 3467.3508 Loop time of 31.3936 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.720 hours/ns, 31.854 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 | 30.836 | 30.836 | 30.836 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.40 Output | 0.00015372 | 0.00015372 | 0.00015372 | 0.0 | 0.00 Modify | 0.36711 | 0.36711 | 0.36711 | 0.0 | 1.17 Other | | 0.06445 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 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: 333416.0 ave 333416 max 333416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333416 Ave neighs/atom = 166.70800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.78784588432, Press = -1.36537535105417 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8038.0364 -8038.0364 -8111.4152 -8111.4152 283.9838 283.9838 21510.543 21510.543 3467.3508 3467.3508 93000 -8037.6818 -8037.6818 -8108.007 -8108.007 272.16598 272.16598 21606.475 21606.475 -1674.1417 -1674.1417 Loop time of 31.6026 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.778 hours/ns, 31.643 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 | 31.046 | 31.046 | 31.046 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.40 Output | 0.00015682 | 0.00015682 | 0.00015682 | 0.0 | 0.00 Modify | 0.36715 | 0.36715 | 0.36715 | 0.0 | 1.16 Other | | 0.06387 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 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: 334120.0 ave 334120 max 334120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334120 Ave neighs/atom = 167.06000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.823812415956, Press = -0.960479549871988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8037.6818 -8037.6818 -8108.007 -8108.007 272.16598 272.16598 21606.475 21606.475 -1674.1417 -1674.1417 94000 -8041.2483 -8041.2483 -8110.191 -8110.191 266.81556 266.81556 21556.201 21556.201 403.73936 403.73936 Loop time of 31.5506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.738 ns/day, 8.764 hours/ns, 31.695 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 | 30.991 | 30.991 | 30.991 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.40 Output | 0.00015721 | 0.00015721 | 0.00015721 | 0.0 | 0.00 Modify | 0.36866 | 0.36866 | 0.36866 | 0.0 | 1.17 Other | | 0.06435 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409.00 ave 5409 max 5409 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: 332604.0 ave 332604 max 332604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332604 Ave neighs/atom = 166.30200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.811913631715, Press = 0.177089690134484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8041.2483 -8041.2483 -8110.191 -8110.191 266.81556 266.81556 21556.201 21556.201 403.73936 403.73936 95000 -8038.7864 -8038.7864 -8109.0405 -8109.0405 271.89063 271.89063 21555.528 21555.528 83.608924 83.608924 Loop time of 32.296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.675 ns/day, 8.971 hours/ns, 30.964 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 | 31.725 | 31.725 | 31.725 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12749 | 0.12749 | 0.12749 | 0.0 | 0.39 Output | 0.00015147 | 0.00015147 | 0.00015147 | 0.0 | 0.00 Modify | 0.37913 | 0.37913 | 0.37913 | 0.0 | 1.17 Other | | 0.06452 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424.00 ave 5424 max 5424 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: 333482.0 ave 333482 max 333482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333482 Ave neighs/atom = 166.74100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817459514374, Press = -0.660111208177649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8038.7864 -8038.7864 -8109.0405 -8109.0405 271.89063 271.89063 21555.528 21555.528 83.608924 83.608924 96000 -8037.4307 -8037.4307 -8107.3855 -8107.3855 270.73232 270.73232 21589.11 21589.11 -542.83491 -542.83491 Loop time of 31.2064 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.668 hours/ns, 32.045 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 | 30.65 | 30.65 | 30.65 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.40 Output | 0.00020114 | 0.00020114 | 0.00020114 | 0.0 | 0.00 Modify | 0.36638 | 0.36638 | 0.36638 | 0.0 | 1.17 Other | | 0.06431 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420.00 ave 5420 max 5420 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: 333586.0 ave 333586 max 333586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333586 Ave neighs/atom = 166.79300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820115775162, Press = -1.57592870744603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8037.4307 -8037.4307 -8107.3855 -8107.3855 270.73232 270.73232 21589.11 21589.11 -542.83491 -542.83491 97000 -8039.9481 -8039.9481 -8109.695 -8109.695 269.92777 269.92777 21577.514 21577.514 -715.75244 -715.75244 Loop time of 31.3624 on 1 procs for 1000 steps with 2000 atoms Performance: 2.755 ns/day, 8.712 hours/ns, 31.885 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 | 30.805 | 30.805 | 30.805 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.40 Output | 0.00015504 | 0.00015504 | 0.00015504 | 0.0 | 0.00 Modify | 0.36741 | 0.36741 | 0.36741 | 0.0 | 1.17 Other | | 0.06412 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397.00 ave 5397 max 5397 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: 332966.0 ave 332966 max 332966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332966 Ave neighs/atom = 166.48300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824398393007, Press = -0.231576542153008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8039.9481 -8039.9481 -8109.695 -8109.695 269.92777 269.92777 21577.514 21577.514 -715.75244 -715.75244 98000 -8036.0047 -8036.0047 -8107.553 -8107.553 276.89911 276.89911 21594.582 21594.582 -706.4459 -706.4459 Loop time of 31.4701 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.742 hours/ns, 31.776 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 | 30.913 | 30.913 | 30.913 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12479 | 0.12479 | 0.12479 | 0.0 | 0.40 Output | 0.00015482 | 0.00015482 | 0.00015482 | 0.0 | 0.00 Modify | 0.36849 | 0.36849 | 0.36849 | 0.0 | 1.17 Other | | 0.06376 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 333278.0 ave 333278 max 333278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333278 Ave neighs/atom = 166.63900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.837746587978, Press = -0.722851866461115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8036.0047 -8036.0047 -8107.553 -8107.553 276.89911 276.89911 21594.582 21594.582 -706.4459 -706.4459 99000 -8039.3259 -8039.3259 -8110.4054 -8110.4054 275.08506 275.08506 21598.817 21598.817 -2370.5643 -2370.5643 Loop time of 32.3511 on 1 procs for 1000 steps with 2000 atoms Performance: 2.671 ns/day, 8.986 hours/ns, 30.911 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 | 31.783 | 31.783 | 31.783 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12784 | 0.12784 | 0.12784 | 0.0 | 0.40 Output | 0.00020365 | 0.00020365 | 0.00020365 | 0.0 | 0.00 Modify | 0.37526 | 0.37526 | 0.37526 | 0.0 | 1.16 Other | | 0.06446 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418.00 ave 5418 max 5418 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: 333056.0 ave 333056 max 333056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333056 Ave neighs/atom = 166.52800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857841419202, Press = -0.541525019018967 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8039.3259 -8039.3259 -8110.4054 -8110.4054 275.08506 275.08506 21598.817 21598.817 -2370.5643 -2370.5643 100000 -8032.9189 -8032.9189 -8106.1284 -8106.1284 283.32856 283.32856 21561.528 21561.528 1370.6594 1370.6594 Loop time of 31.4256 on 1 procs for 1000 steps with 2000 atoms Performance: 2.749 ns/day, 8.729 hours/ns, 31.821 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 | 30.867 | 30.867 | 30.867 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12584 | 0.12584 | 0.12584 | 0.0 | 0.40 Output | 0.00015478 | 0.00015478 | 0.00015478 | 0.0 | 0.00 Modify | 0.36812 | 0.36812 | 0.36812 | 0.0 | 1.17 Other | | 0.06411 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 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: 333184.0 ave 333184 max 333184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333184 Ave neighs/atom = 166.59200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872944362009, Press = -0.012653591157697 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8032.9189 -8032.9189 -8106.1284 -8106.1284 283.32856 283.32856 21561.528 21561.528 1370.6594 1370.6594 101000 -8039.4401 -8039.4401 -8109.4897 -8109.4897 271.09886 271.09886 21542.577 21542.577 2174.7077 2174.7077 Loop time of 32.4087 on 1 procs for 1000 steps with 2000 atoms Performance: 2.666 ns/day, 9.002 hours/ns, 30.856 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 | 31.838 | 31.838 | 31.838 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.39 Output | 0.0001497 | 0.0001497 | 0.0001497 | 0.0 | 0.00 Modify | 0.37865 | 0.37865 | 0.37865 | 0.0 | 1.17 Other | | 0.06417 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5399.00 ave 5399 max 5399 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: 333384.0 ave 333384 max 333384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333384 Ave neighs/atom = 166.69200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895818581643, Press = -0.699957612292188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8039.4401 -8039.4401 -8109.4897 -8109.4897 271.09886 271.09886 21542.577 21542.577 2174.7077 2174.7077 102000 -8038.8343 -8038.8343 -8110.2566 -8110.2566 276.41168 276.41168 21593.353 21593.353 -1292.109 -1292.109 Loop time of 31.8419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.845 hours/ns, 31.405 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 | 31.278 | 31.278 | 31.278 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.40 Output | 0.00015508 | 0.00015508 | 0.00015508 | 0.0 | 0.00 Modify | 0.37304 | 0.37304 | 0.37304 | 0.0 | 1.17 Other | | 0.06427 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 333632.0 ave 333632 max 333632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333632 Ave neighs/atom = 166.81600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909565107955, Press = -1.11763466416353 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8038.8343 -8038.8343 -8110.2566 -8110.2566 276.41168 276.41168 21593.353 21593.353 -1292.109 -1292.109 103000 -8043.4639 -8043.4639 -8110.6913 -8110.6913 260.17715 260.17715 21549.857 21549.857 794.62267 794.62267 Loop time of 32.0455 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.902 hours/ns, 31.206 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 | 31.481 | 31.481 | 31.481 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1271 | 0.1271 | 0.1271 | 0.0 | 0.40 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.3737 | 0.3737 | 0.3737 | 0.0 | 1.17 Other | | 0.06398 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 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: 332840.0 ave 332840 max 332840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332840 Ave neighs/atom = 166.42000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916909711227, Press = -0.0368510056564231 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8043.4639 -8043.4639 -8110.6913 -8110.6913 260.17715 260.17715 21549.857 21549.857 794.62267 794.62267 104000 -8038.1651 -8038.1651 -8108.9962 -8108.9962 274.12369 274.12369 21543.959 21543.959 1622.4341 1622.4341 Loop time of 30.8813 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.578 hours/ns, 32.382 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 | 30.333 | 30.333 | 30.333 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.40 Output | 0.00015252 | 0.00015252 | 0.00015252 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 1.17 Other | | 0.06351 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410.00 ave 5410 max 5410 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: 333910.0 ave 333910 max 333910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333910 Ave neighs/atom = 166.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.891624384021, Press = -0.680451110590472 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8038.1651 -8038.1651 -8108.9962 -8108.9962 274.12369 274.12369 21543.959 21543.959 1622.4341 1622.4341 105000 -8040.7415 -8040.7415 -8110.4895 -8110.4895 269.93208 269.93208 21525.839 21525.839 2505.2459 2505.2459 Loop time of 31.88 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.856 hours/ns, 31.368 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 | 31.314 | 31.314 | 31.314 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12663 | 0.12663 | 0.12663 | 0.0 | 0.40 Output | 0.00015633 | 0.00015633 | 0.00015633 | 0.0 | 0.00 Modify | 0.37514 | 0.37514 | 0.37514 | 0.0 | 1.18 Other | | 0.06423 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408.00 ave 5408 max 5408 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: 333612.0 ave 333612 max 333612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333612 Ave neighs/atom = 166.80600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883932649819, Press = -0.905613024405133 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8040.7415 -8040.7415 -8110.4895 -8110.4895 269.93208 269.93208 21525.839 21525.839 2505.2459 2505.2459 106000 -8040.7069 -8040.7069 -8109.3451 -8109.3451 265.63693 265.63693 21583.197 21583.197 -2029.9336 -2029.9336 Loop time of 31.5125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.733 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 | 30.95 | 30.95 | 30.95 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.40 Output | 0.00015721 | 0.00015721 | 0.00015721 | 0.0 | 0.00 Modify | 0.37011 | 0.37011 | 0.37011 | 0.0 | 1.17 Other | | 0.06447 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 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: 334116.0 ave 334116 max 334116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334116 Ave neighs/atom = 167.05800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869647726583, Press = -0.536227204262951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8040.7069 -8040.7069 -8109.3451 -8109.3451 265.63693 265.63693 21583.197 21583.197 -2029.9336 -2029.9336 107000 -8040.2042 -8040.2042 -8108.2076 -8108.2076 263.18025 263.18025 21543 21543 2234.332 2234.332 Loop time of 31.7973 on 1 procs for 1000 steps with 2000 atoms Performance: 2.717 ns/day, 8.833 hours/ns, 31.449 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 | 31.234 | 31.234 | 31.234 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.40 Output | 0.00015509 | 0.00015509 | 0.00015509 | 0.0 | 0.00 Modify | 0.37316 | 0.37316 | 0.37316 | 0.0 | 1.17 Other | | 0.06426 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 333186.0 ave 333186 max 333186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333186 Ave neighs/atom = 166.59300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.882936603647, Press = 0.00413476728575647 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8040.2042 -8040.2042 -8108.2076 -8108.2076 263.18025 263.18025 21543 21543 2234.332 2234.332 108000 -8037.0012 -8037.0012 -8107.586 -8107.586 273.1706 273.1706 21560.076 21560.076 983.15713 983.15713 Loop time of 31.3823 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.717 hours/ns, 31.865 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 | 30.826 | 30.826 | 30.826 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12469 | 0.12469 | 0.12469 | 0.0 | 0.40 Output | 0.00015411 | 0.00015411 | 0.00015411 | 0.0 | 0.00 Modify | 0.36738 | 0.36738 | 0.36738 | 0.0 | 1.17 Other | | 0.0641 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406.00 ave 5406 max 5406 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: 333698.0 ave 333698 max 333698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333698 Ave neighs/atom = 166.84900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889999699811, Press = -0.720109244670141 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8037.0012 -8037.0012 -8107.586 -8107.586 273.1706 273.1706 21560.076 21560.076 983.15713 983.15713 109000 -8040.7536 -8040.7536 -8110.3489 -8110.3489 269.34074 269.34074 21602.227 21602.227 -2353.7849 -2353.7849 Loop time of 32.1776 on 1 procs for 1000 steps with 2000 atoms Performance: 2.685 ns/day, 8.938 hours/ns, 31.077 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 | 31.607 | 31.607 | 31.607 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 0.40 Output | 0.0001546 | 0.0001546 | 0.0001546 | 0.0 | 0.00 Modify | 0.37876 | 0.37876 | 0.37876 | 0.0 | 1.18 Other | | 0.06422 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406.00 ave 5406 max 5406 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: 333502.0 ave 333502 max 333502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333502 Ave neighs/atom = 166.75100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867434164265, Press = -0.92240805922054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8040.7536 -8040.7536 -8110.3489 -8110.3489 269.34074 269.34074 21602.227 21602.227 -2353.7849 -2353.7849 110000 -8036.9128 -8036.9128 -8107.2584 -8107.2584 272.24463 272.24463 21602.43 21602.43 -1763.5952 -1763.5952 Loop time of 32.2049 on 1 procs for 1000 steps with 2000 atoms Performance: 2.683 ns/day, 8.946 hours/ns, 31.051 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 | 31.634 | 31.634 | 31.634 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12816 | 0.12816 | 0.12816 | 0.0 | 0.40 Output | 0.00015571 | 0.00015571 | 0.00015571 | 0.0 | 0.00 Modify | 0.37745 | 0.37745 | 0.37745 | 0.0 | 1.17 Other | | 0.06463 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409.00 ave 5409 max 5409 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: 332788.0 ave 332788 max 332788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332788 Ave neighs/atom = 166.39400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857344695656, Press = 0.271305331829473 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8036.9128 -8036.9128 -8107.2584 -8107.2584 272.24463 272.24463 21602.43 21602.43 -1763.5952 -1763.5952 111000 -8040.0601 -8040.0601 -8109.7183 -8109.7183 269.58469 269.58469 21543.126 21543.126 2195.3712 2195.3712 Loop time of 31.8799 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.856 hours/ns, 31.368 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 | 31.311 | 31.311 | 31.311 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12777 | 0.12777 | 0.12777 | 0.0 | 0.40 Output | 0.00015516 | 0.00015516 | 0.00015516 | 0.0 | 0.00 Modify | 0.37598 | 0.37598 | 0.37598 | 0.0 | 1.18 Other | | 0.06494 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397.00 ave 5397 max 5397 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: 332582.0 ave 332582 max 332582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332582 Ave neighs/atom = 166.29100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853186609699, Press = -0.512624381276208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8040.0601 -8040.0601 -8109.7183 -8109.7183 269.58469 269.58469 21543.126 21543.126 2195.3712 2195.3712 112000 -8037.5454 -8037.5454 -8109.2932 -8109.2932 277.67145 277.67145 21536.576 21536.576 1996.4384 1996.4384 Loop time of 31.5316 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.759 hours/ns, 31.714 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 | 30.974 | 30.974 | 30.974 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.40 Output | 0.00015379 | 0.00015379 | 0.00015379 | 0.0 | 0.00 Modify | 0.36835 | 0.36835 | 0.36835 | 0.0 | 1.17 Other | | 0.06361 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 333762.0 ave 333762 max 333762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333762 Ave neighs/atom = 166.88100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857390154696, Press = -0.485819470918995 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8037.5454 -8037.5454 -8109.2932 -8109.2932 277.67145 277.67145 21536.576 21536.576 1996.4384 1996.4384 113000 -8039.3297 -8039.3297 -8109.397 -8109.397 271.16768 271.16768 21563.092 21563.092 -87.831007 -87.831007 Loop time of 31.9697 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.880 hours/ns, 31.280 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 | 31.405 | 31.405 | 31.405 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.40 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 1.17 Other | | 0.06437 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411.00 ave 5411 max 5411 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: 333810.0 ave 333810 max 333810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333810 Ave neighs/atom = 166.90500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839242943074, Press = -0.264580752184177 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8039.3297 -8039.3297 -8109.397 -8109.397 271.16768 271.16768 21563.092 21563.092 -87.831007 -87.831007 114000 -8037.1678 -8037.1678 -8107.9274 -8107.9274 273.84701 273.84701 21591.894 21591.894 882.15136 882.15136 Loop time of 32.7299 on 1 procs for 1000 steps with 2000 atoms Performance: 2.640 ns/day, 9.092 hours/ns, 30.553 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 | 32.145 | 32.145 | 32.145 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 0.40 Output | 0.00015247 | 0.00015247 | 0.00015247 | 0.0 | 0.00 Modify | 0.38779 | 0.38779 | 0.38779 | 0.0 | 1.18 Other | | 0.06506 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 333202.0 ave 333202 max 333202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333202 Ave neighs/atom = 166.60100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832386944862, Press = -0.437971695940229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8037.1678 -8037.1678 -8107.9274 -8107.9274 273.84701 273.84701 21591.894 21591.894 882.15136 882.15136 115000 -8035.9189 -8035.9189 -8108.0941 -8108.0941 279.3256 279.3256 21586.335 21586.335 -1173.5918 -1173.5918 Loop time of 32.4191 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.005 hours/ns, 30.846 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 | 31.846 | 31.846 | 31.846 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 0.40 Output | 0.00015277 | 0.00015277 | 0.00015277 | 0.0 | 0.00 Modify | 0.37944 | 0.37944 | 0.37944 | 0.0 | 1.17 Other | | 0.06519 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 333048.0 ave 333048 max 333048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333048 Ave neighs/atom = 166.52400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840314086444, Press = -0.305941475997378 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8035.9189 -8035.9189 -8108.0941 -8108.0941 279.3256 279.3256 21586.335 21586.335 -1173.5918 -1173.5918 116000 -8037.1212 -8037.1212 -8110.0184 -8110.0184 282.11991 282.11991 21554.811 21554.811 463.28855 463.28855 Loop time of 32.8718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.628 ns/day, 9.131 hours/ns, 30.421 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 | 32.295 | 32.295 | 32.295 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.40 Output | 0.00015896 | 0.00015896 | 0.00015896 | 0.0 | 0.00 Modify | 0.38155 | 0.38155 | 0.38155 | 0.0 | 1.16 Other | | 0.0641 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 333042.0 ave 333042 max 333042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333042 Ave neighs/atom = 166.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843220483696, Press = -0.279783454778623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8037.1212 -8037.1212 -8110.0184 -8110.0184 282.11991 282.11991 21554.811 21554.811 463.28855 463.28855 117000 -8039.9208 -8039.9208 -8108.4313 -8108.4313 265.14266 265.14266 21532.491 21532.491 2969.5028 2969.5028 Loop time of 31.8242 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.840 hours/ns, 31.423 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 | 31.26 | 31.26 | 31.26 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 0.40 Output | 0.00019561 | 0.00019561 | 0.00019561 | 0.0 | 0.00 Modify | 0.37216 | 0.37216 | 0.37216 | 0.0 | 1.17 Other | | 0.06474 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423.00 ave 5423 max 5423 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: 333672.0 ave 333672 max 333672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333672 Ave neighs/atom = 166.83600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854874874661, Press = -1.51443302453189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8039.9208 -8039.9208 -8108.4313 -8108.4313 265.14266 265.14266 21532.491 21532.491 2969.5028 2969.5028 118000 -8034.1137 -8034.1137 -8106.4061 -8106.4061 279.77912 279.77912 21610.827 21610.827 -1717.53 -1717.53 Loop time of 31.9531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.876 hours/ns, 31.296 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 | 31.386 | 31.386 | 31.386 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12754 | 0.12754 | 0.12754 | 0.0 | 0.40 Output | 0.00015532 | 0.00015532 | 0.00015532 | 0.0 | 0.00 Modify | 0.37397 | 0.37397 | 0.37397 | 0.0 | 1.17 Other | | 0.06494 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 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: 334052.0 ave 334052 max 334052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334052 Ave neighs/atom = 167.02600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874172813209, Press = -1.09786699490669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8034.1137 -8034.1137 -8106.4061 -8106.4061 279.77912 279.77912 21610.827 21610.827 -1717.53 -1717.53 119000 -8035.8327 -8035.8327 -8107.7183 -8107.7183 278.20485 278.20485 21562.3 21562.3 2018.3376 2018.3376 Loop time of 33.1737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.215 hours/ns, 30.144 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 | 32.588 | 32.588 | 32.588 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 0.40 Output | 0.00019304 | 0.00019304 | 0.00019304 | 0.0 | 0.00 Modify | 0.38853 | 0.38853 | 0.38853 | 0.0 | 1.17 Other | | 0.0655 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 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: 332430.0 ave 332430 max 332430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332430 Ave neighs/atom = 166.21500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884817174481, Press = 0.171212174728373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8035.8327 -8035.8327 -8107.7183 -8107.7183 278.20485 278.20485 21562.3 21562.3 2018.3376 2018.3376 120000 -8042.0232 -8042.0232 -8111.5906 -8111.5906 269.23302 269.23302 21566.241 21566.241 -761.59034 -761.59034 Loop time of 31.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.745 hours/ns, 31.765 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 | 30.926 | 30.926 | 30.926 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.40 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.36549 | 0.36549 | 0.36549 | 0.0 | 1.16 Other | | 0.06421 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 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: 333378.0 ave 333378 max 333378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333378 Ave neighs/atom = 166.68900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884213218071, Press = -0.350410583195982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8042.0232 -8042.0232 -8111.5906 -8111.5906 269.23302 269.23302 21566.241 21566.241 -761.59034 -761.59034 121000 -8037.002 -8037.002 -8108.2305 -8108.2305 275.66142 275.66142 21560.816 21560.816 365.02845 365.02845 Loop time of 31.5879 on 1 procs for 1000 steps with 2000 atoms Performance: 2.735 ns/day, 8.774 hours/ns, 31.658 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 | 31.029 | 31.029 | 31.029 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12537 | 0.12537 | 0.12537 | 0.0 | 0.40 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.36884 | 0.36884 | 0.36884 | 0.0 | 1.17 Other | | 0.06455 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 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: 333266.0 ave 333266 max 333266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333266 Ave neighs/atom = 166.63300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86722547538, Press = -1.02252222172023 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8037.002 -8037.002 -8108.2305 -8108.2305 275.66142 275.66142 21560.816 21560.816 365.02845 365.02845 122000 -8037.7335 -8037.7335 -8109.806 -8109.806 278.92815 278.92815 21584.281 21584.281 -1338.4055 -1338.4055 Loop time of 32.124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.923 hours/ns, 31.129 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 | 31.554 | 31.554 | 31.554 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12876 | 0.12876 | 0.12876 | 0.0 | 0.40 Output | 0.00015441 | 0.00015441 | 0.00015441 | 0.0 | 0.00 Modify | 0.37728 | 0.37728 | 0.37728 | 0.0 | 1.17 Other | | 0.06417 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408.00 ave 5408 max 5408 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: 333726.0 ave 333726 max 333726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333726 Ave neighs/atom = 166.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.849256792968, Press = -0.969605810499115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8037.7335 -8037.7335 -8109.806 -8109.806 278.92815 278.92815 21584.281 21584.281 -1338.4055 -1338.4055 123000 -8041.2227 -8041.2227 -8110.161 -8110.161 266.79823 266.79823 21581.767 21581.767 -1448.5317 -1448.5317 Loop time of 32.455 on 1 procs for 1000 steps with 2000 atoms Performance: 2.662 ns/day, 9.015 hours/ns, 30.812 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 | 31.885 | 31.885 | 31.885 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12878 | 0.12878 | 0.12878 | 0.0 | 0.40 Output | 0.00015684 | 0.00015684 | 0.00015684 | 0.0 | 0.00 Modify | 0.37639 | 0.37639 | 0.37639 | 0.0 | 1.16 Other | | 0.06474 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 332824.0 ave 332824 max 332824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332824 Ave neighs/atom = 166.41200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840145674081, Press = -0.771104966897754 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8041.2227 -8041.2227 -8110.161 -8110.161 266.79823 266.79823 21581.767 21581.767 -1448.5317 -1448.5317 124000 -8039.0238 -8039.0238 -8109.3069 -8109.3069 272.00302 272.00302 21565.476 21565.476 470.02485 470.02485 Loop time of 31.4532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.793 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 | 30.895 | 30.895 | 30.895 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.40 Output | 0.0001547 | 0.0001547 | 0.0001547 | 0.0 | 0.00 Modify | 0.36755 | 0.36755 | 0.36755 | 0.0 | 1.17 Other | | 0.06411 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 333266.0 ave 333266 max 333266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333266 Ave neighs/atom = 166.63300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.840643966624, Press = 0.0686132383059043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8039.0238 -8039.0238 -8109.3069 -8109.3069 272.00302 272.00302 21565.476 21565.476 470.02485 470.02485 125000 -8039.688 -8039.688 -8111.8004 -8111.8004 279.08234 279.08234 21572.642 21572.642 -891.86834 -891.86834 Loop time of 33.2889 on 1 procs for 1000 steps with 2000 atoms Performance: 2.595 ns/day, 9.247 hours/ns, 30.040 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 | 32.707 | 32.707 | 32.707 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1304 | 0.1304 | 0.1304 | 0.0 | 0.39 Output | 0.00020203 | 0.00020203 | 0.00020203 | 0.0 | 0.00 Modify | 0.3862 | 0.3862 | 0.3862 | 0.0 | 1.16 Other | | 0.06497 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406.00 ave 5406 max 5406 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: 333408.0 ave 333408 max 333408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333408 Ave neighs/atom = 166.70400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824759058953, Press = -0.281497403974858 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8039.688 -8039.688 -8111.8004 -8111.8004 279.08234 279.08234 21572.642 21572.642 -891.86834 -891.86834 126000 -8037.3659 -8037.3659 -8107.3961 -8107.3961 271.02409 271.02409 21582.047 21582.047 240.63006 240.63006 Loop time of 32.1182 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.135 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 | 31.553 | 31.553 | 31.553 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12705 | 0.12705 | 0.12705 | 0.0 | 0.40 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.3734 | 0.3734 | 0.3734 | 0.0 | 1.16 Other | | 0.06455 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 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: 333310.0 ave 333310 max 333310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333310 Ave neighs/atom = 166.65500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820870775324, Press = -0.519105689271926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8037.3659 -8037.3659 -8107.3961 -8107.3961 271.02409 271.02409 21582.047 21582.047 240.63006 240.63006 127000 -8040.679 -8040.679 -8110.5257 -8110.5257 270.31423 270.31423 21590.18 21590.18 -2657.2894 -2657.2894 Loop time of 32.5558 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.043 hours/ns, 30.716 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 | 31.989 | 31.989 | 31.989 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.39 Output | 0.00015484 | 0.00015484 | 0.00015484 | 0.0 | 0.00 Modify | 0.37544 | 0.37544 | 0.37544 | 0.0 | 1.15 Other | | 0.06401 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 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: 333194.0 ave 333194 max 333194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333194 Ave neighs/atom = 166.59700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.803825579898, Press = -0.363610269904614 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8040.679 -8040.679 -8110.5257 -8110.5257 270.31423 270.31423 21590.18 21590.18 -2657.2894 -2657.2894 128000 -8040.0565 -8040.0565 -8110.2397 -8110.2397 271.61628 271.61628 21551.842 21551.842 1085.8423 1085.8423 Loop time of 32.3914 on 1 procs for 1000 steps with 2000 atoms Performance: 2.667 ns/day, 8.998 hours/ns, 30.872 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 | 31.823 | 31.823 | 31.823 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12716 | 0.12716 | 0.12716 | 0.0 | 0.39 Output | 0.00015338 | 0.00015338 | 0.00015338 | 0.0 | 0.00 Modify | 0.3765 | 0.3765 | 0.3765 | 0.0 | 1.16 Other | | 0.06476 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 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: 332846.0 ave 332846 max 332846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332846 Ave neighs/atom = 166.42300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.799959332297, Press = 0.400880637101306 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8040.0565 -8040.0565 -8110.2397 -8110.2397 271.61628 271.61628 21551.842 21551.842 1085.8423 1085.8423 129000 -8036.3486 -8036.3486 -8107.0876 -8107.0876 273.76739 273.76739 21590.9 21590.9 -80.433471 -80.433471 Loop time of 33.7482 on 1 procs for 1000 steps with 2000 atoms Performance: 2.560 ns/day, 9.374 hours/ns, 29.631 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 | 33.155 | 33.155 | 33.155 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.39 Output | 0.00015544 | 0.00015544 | 0.00015544 | 0.0 | 0.00 Modify | 0.3959 | 0.3959 | 0.3959 | 0.0 | 1.17 Other | | 0.06514 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403.00 ave 5403 max 5403 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: 333590.0 ave 333590 max 333590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333590 Ave neighs/atom = 166.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81140506099, Press = -0.0900498610667366 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8036.3486 -8036.3486 -8107.0876 -8107.0876 273.76739 273.76739 21590.9 21590.9 -80.433471 -80.433471 130000 -8035.3031 -8035.3031 -8107.8472 -8107.8472 280.75285 280.75285 21563.692 21563.692 1162.387 1162.387 Loop time of 32.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 2.634 ns/day, 9.113 hours/ns, 30.483 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 | 32.227 | 32.227 | 32.227 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.39 Output | 0.00015706 | 0.00015706 | 0.00015706 | 0.0 | 0.00 Modify | 0.38443 | 0.38443 | 0.38443 | 0.0 | 1.17 Other | | 0.06494 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5406.00 ave 5406 max 5406 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: 332924.0 ave 332924 max 332924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332924 Ave neighs/atom = 166.46200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.815606078293, Press = -0.255164864154171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8035.3031 -8035.3031 -8107.8472 -8107.8472 280.75285 280.75285 21563.692 21563.692 1162.387 1162.387 131000 -8038.7225 -8038.7225 -8109.7106 -8109.7106 274.73109 274.73109 21553.015 21553.015 3.460211 3.460211 Loop time of 31.9468 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.874 hours/ns, 31.302 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 | 31.386 | 31.386 | 31.386 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12609 | 0.12609 | 0.12609 | 0.0 | 0.39 Output | 0.00015488 | 0.00015488 | 0.00015488 | 0.0 | 0.00 Modify | 0.36922 | 0.36922 | 0.36922 | 0.0 | 1.16 Other | | 0.06491 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 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: 333108.0 ave 333108 max 333108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333108 Ave neighs/atom = 166.55400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.837838855373, Press = -0.37142072239249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8038.7225 -8038.7225 -8109.7106 -8109.7106 274.73109 274.73109 21553.015 21553.015 3.460211 3.460211 132000 -8038.32 -8038.32 -8109.25 -8109.25 274.50637 274.50637 21589.324 21589.324 -1479.1233 -1479.1233 Loop time of 32.1184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.135 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 | 31.555 | 31.555 | 31.555 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 0.40 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.37285 | 0.37285 | 0.37285 | 0.0 | 1.16 Other | | 0.06392 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 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: 333544.0 ave 333544 max 333544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333544 Ave neighs/atom = 166.77200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.836972783708, Press = -1.17119910715106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8038.32 -8038.32 -8109.25 -8109.25 274.50637 274.50637 21589.324 21589.324 -1479.1233 -1479.1233 133000 -8038.7123 -8038.7123 -8110.2192 -8110.2192 276.73921 276.73921 21568.665 21568.665 52.294315 52.294315 Loop time of 32.2098 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.947 hours/ns, 31.046 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 | 31.643 | 31.643 | 31.643 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.39 Output | 0.00019995 | 0.00019995 | 0.00019995 | 0.0 | 0.00 Modify | 0.37603 | 0.37603 | 0.37603 | 0.0 | 1.17 Other | | 0.06439 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5402.00 ave 5402 max 5402 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: 332932.0 ave 332932 max 332932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332932 Ave neighs/atom = 166.46600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.836782684302, Press = 0.320561566738742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8038.7123 -8038.7123 -8110.2192 -8110.2192 276.73921 276.73921 21568.665 21568.665 52.294315 52.294315 134000 -8036.1395 -8036.1395 -8107.5551 -8107.5551 276.38583 276.38583 21549.69 21549.69 2078.8541 2078.8541 Loop time of 31.7638 on 1 procs for 1000 steps with 2000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.482 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 | 31.203 | 31.203 | 31.203 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1257 | 0.1257 | 0.1257 | 0.0 | 0.40 Output | 0.00019583 | 0.00019583 | 0.00019583 | 0.0 | 0.00 Modify | 0.37034 | 0.37034 | 0.37034 | 0.0 | 1.17 Other | | 0.06477 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421.00 ave 5421 max 5421 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: 333200.0 ave 333200 max 333200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333200 Ave neighs/atom = 166.60000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844608983476, Press = -0.395682388463736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8036.1395 -8036.1395 -8107.5551 -8107.5551 276.38583 276.38583 21549.69 21549.69 2078.8541 2078.8541 135000 -8038.5652 -8038.5652 -8110.343 -8110.343 277.78741 277.78741 21517.646 21517.646 2755.8902 2755.8902 Loop time of 31.958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.877 hours/ns, 31.291 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 | 31.391 | 31.391 | 31.391 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.40 Output | 0.00015302 | 0.00015302 | 0.00015302 | 0.0 | 0.00 Modify | 0.37426 | 0.37426 | 0.37426 | 0.0 | 1.17 Other | | 0.06482 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411.00 ave 5411 max 5411 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: 333754.0 ave 333754 max 333754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333754 Ave neighs/atom = 166.87700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850152384074, Press = -0.756915332074951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8038.5652 -8038.5652 -8110.343 -8110.343 277.78741 277.78741 21517.646 21517.646 2755.8902 2755.8902 136000 -8036.9897 -8036.9897 -8109.7864 -8109.7864 281.73084 281.73084 21567.161 21567.161 53.921215 53.921215 Loop time of 32.276 on 1 procs for 1000 steps with 2000 atoms Performance: 2.677 ns/day, 8.966 hours/ns, 30.983 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 | 31.708 | 31.708 | 31.708 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12778 | 0.12778 | 0.12778 | 0.0 | 0.40 Output | 0.00015697 | 0.00015697 | 0.00015697 | 0.0 | 0.00 Modify | 0.37584 | 0.37584 | 0.37584 | 0.0 | 1.16 Other | | 0.06444 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 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: 334034.0 ave 334034 max 334034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334034 Ave neighs/atom = 167.01700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876294034198, Press = -0.865497917206289 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8036.9897 -8036.9897 -8109.7864 -8109.7864 281.73084 281.73084 21567.161 21567.161 53.921215 53.921215 137000 -8038.5956 -8038.5956 -8109.3439 -8109.3439 273.80315 273.80315 21631.484 21631.484 -3866.6249 -3866.6249 Loop time of 32.3952 on 1 procs for 1000 steps with 2000 atoms Performance: 2.667 ns/day, 8.999 hours/ns, 30.869 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 | 31.824 | 31.824 | 31.824 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.39 Output | 0.00020001 | 0.00020001 | 0.00020001 | 0.0 | 0.00 Modify | 0.37846 | 0.37846 | 0.37846 | 0.0 | 1.17 Other | | 0.06443 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 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: 333386.0 ave 333386 max 333386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333386 Ave neighs/atom = 166.69300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.882278080577, Press = -0.379412909748325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8038.5956 -8038.5956 -8109.3439 -8109.3439 273.80315 273.80315 21631.484 21631.484 -3866.6249 -3866.6249 138000 -8037.6656 -8037.6656 -8109.1736 -8109.1736 276.74364 276.74364 21577.342 21577.342 -734.44031 -734.44031 Loop time of 31.5446 on 1 procs for 1000 steps with 2000 atoms Performance: 2.739 ns/day, 8.762 hours/ns, 31.701 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 | 30.985 | 30.985 | 30.985 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.40 Output | 0.00015656 | 0.00015656 | 0.00015656 | 0.0 | 0.00 Modify | 0.36969 | 0.36969 | 0.36969 | 0.0 | 1.17 Other | | 0.06439 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 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: 332266.0 ave 332266 max 332266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332266 Ave neighs/atom = 166.13300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896204846506, Press = -0.053865897565892 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8037.6656 -8037.6656 -8109.1736 -8109.1736 276.74364 276.74364 21577.342 21577.342 -734.44031 -734.44031 139000 -8039.742 -8039.742 -8108.4239 -8108.4239 265.80589 265.80589 21573.577 21573.577 1080.3154 1080.3154 Loop time of 32.5283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.036 hours/ns, 30.742 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 | 31.952 | 31.952 | 31.952 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12953 | 0.12953 | 0.12953 | 0.0 | 0.40 Output | 0.00015578 | 0.00015578 | 0.00015578 | 0.0 | 0.00 Modify | 0.38208 | 0.38208 | 0.38208 | 0.0 | 1.17 Other | | 0.06485 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414.00 ave 5414 max 5414 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: 332940.0 ave 332940 max 332940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332940 Ave neighs/atom = 166.47000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890260715338, Press = -0.528480344190165 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8039.742 -8039.742 -8108.4239 -8108.4239 265.80589 265.80589 21573.577 21573.577 1080.3154 1080.3154 140000 -8038.5907 -8038.5907 -8109.2633 -8109.2633 273.51036 273.51036 21555.92 21555.92 -215.13254 -215.13254 Loop time of 32.5084 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.030 hours/ns, 30.761 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 | 31.934 | 31.934 | 31.934 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 0.40 Output | 0.00015708 | 0.00015708 | 0.00015708 | 0.0 | 0.00 Modify | 0.38045 | 0.38045 | 0.38045 | 0.0 | 1.17 Other | | 0.06474 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 333488.0 ave 333488 max 333488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333488 Ave neighs/atom = 166.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894778202604, Press = -0.00841461723545213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8038.5907 -8038.5907 -8109.2633 -8109.2633 273.51036 273.51036 21555.92 21555.92 -215.13254 -215.13254 141000 -8038.719 -8038.719 -8108.1674 -8108.1674 268.77239 268.77239 21577.211 21577.211 -219.40633 -219.40633 Loop time of 32.203 on 1 procs for 1000 steps with 2000 atoms Performance: 2.683 ns/day, 8.945 hours/ns, 31.053 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 | 31.632 | 31.632 | 31.632 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12888 | 0.12888 | 0.12888 | 0.0 | 0.40 Output | 0.00015342 | 0.00015342 | 0.00015342 | 0.0 | 0.00 Modify | 0.3772 | 0.3772 | 0.3772 | 0.0 | 1.17 Other | | 0.06481 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413.00 ave 5413 max 5413 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: 333578.0 ave 333578 max 333578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333578 Ave neighs/atom = 166.78900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889135041624, Press = -0.331782719189243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8038.719 -8038.719 -8108.1674 -8108.1674 268.77239 268.77239 21577.211 21577.211 -219.40633 -219.40633 142000 -8038.1626 -8038.1626 -8108.6284 -8108.6284 272.70992 272.70992 21530.072 21530.072 3233.0728 3233.0728 Loop time of 32.0294 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.897 hours/ns, 31.221 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 | 31.467 | 31.467 | 31.467 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.40 Output | 0.00015065 | 0.00015065 | 0.00015065 | 0.0 | 0.00 Modify | 0.37111 | 0.37111 | 0.37111 | 0.0 | 1.16 Other | | 0.06425 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5413.00 ave 5413 max 5413 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: 333272.0 ave 333272 max 333272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333272 Ave neighs/atom = 166.63600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88476416548, Press = -0.38476675185777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8038.1626 -8038.1626 -8108.6284 -8108.6284 272.70992 272.70992 21530.072 21530.072 3233.0728 3233.0728 143000 -8039.4438 -8039.4438 -8107.9022 -8107.9022 264.9411 264.9411 21588.739 21588.739 -459.65329 -459.65329 Loop time of 31.4531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.737 hours/ns, 31.793 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 | 30.894 | 30.894 | 30.894 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.40 Output | 0.00015874 | 0.00015874 | 0.00015874 | 0.0 | 0.00 Modify | 0.36879 | 0.36879 | 0.36879 | 0.0 | 1.17 Other | | 0.06432 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422.00 ave 5422 max 5422 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: 333952.0 ave 333952 max 333952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333952 Ave neighs/atom = 166.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879912891112, Press = -0.924956934677151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8039.4438 -8039.4438 -8107.9022 -8107.9022 264.9411 264.9411 21588.739 21588.739 -459.65329 -459.65329 144000 -8040.542 -8040.542 -8110.6764 -8110.6764 271.42721 271.42721 21598.785 21598.785 -3424.7845 -3424.7845 Loop time of 31.7362 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.816 hours/ns, 31.510 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 | 31.175 | 31.175 | 31.175 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12536 | 0.12536 | 0.12536 | 0.0 | 0.40 Output | 0.00016113 | 0.00016113 | 0.00016113 | 0.0 | 0.00 Modify | 0.37128 | 0.37128 | 0.37128 | 0.0 | 1.17 Other | | 0.06435 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5409.00 ave 5409 max 5409 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: 333150.0 ave 333150 max 333150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333150 Ave neighs/atom = 166.57500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889178261962, Press = -0.477612958142587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8040.542 -8040.542 -8110.6764 -8110.6764 271.42721 271.42721 21598.785 21598.785 -3424.7845 -3424.7845 145000 -8038.7733 -8038.7733 -8109.2306 -8109.2306 272.67697 272.67697 21562.523 21562.523 503.8065 503.8065 Loop time of 31.1986 on 1 procs for 1000 steps with 2000 atoms Performance: 2.769 ns/day, 8.666 hours/ns, 32.053 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 | 30.648 | 30.648 | 30.648 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12464 | 0.12464 | 0.12464 | 0.0 | 0.40 Output | 0.00019135 | 0.00019135 | 0.00019135 | 0.0 | 0.00 Modify | 0.36227 | 0.36227 | 0.36227 | 0.0 | 1.16 Other | | 0.06365 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 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: 332780.0 ave 332780 max 332780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332780 Ave neighs/atom = 166.39000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886720497766, Press = -0.36528459179518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8038.7733 -8038.7733 -8109.2306 -8109.2306 272.67697 272.67697 21562.523 21562.523 503.8065 503.8065 146000 -8038.5915 -8038.5915 -8110.0885 -8110.0885 276.70068 276.70068 21564.074 21564.074 -485.1123 -485.1123 Loop time of 31.3217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.700 hours/ns, 31.927 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 | 30.765 | 30.765 | 30.765 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 0.40 Output | 0.0001557 | 0.0001557 | 0.0001557 | 0.0 | 0.00 Modify | 0.36689 | 0.36689 | 0.36689 | 0.0 | 1.17 Other | | 0.06451 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 333322.0 ave 333322 max 333322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333322 Ave neighs/atom = 166.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888411617432, Press = -0.184956291440224 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8038.5915 -8038.5915 -8110.0885 -8110.0885 276.70068 276.70068 21564.074 21564.074 -485.1123 -485.1123 147000 -8037.0257 -8037.0257 -8108.4856 -8108.4856 276.55725 276.55725 21547.146 21547.146 2336.9977 2336.9977 Loop time of 32.4004 on 1 procs for 1000 steps with 2000 atoms Performance: 2.667 ns/day, 9.000 hours/ns, 30.864 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 | 31.828 | 31.828 | 31.828 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.40 Output | 0.00015742 | 0.00015742 | 0.00015742 | 0.0 | 0.00 Modify | 0.37868 | 0.37868 | 0.37868 | 0.0 | 1.17 Other | | 0.06434 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 333556.0 ave 333556 max 333556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333556 Ave neighs/atom = 166.77800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896517142139, Press = -0.18592033619325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8037.0257 -8037.0257 -8108.4856 -8108.4856 276.55725 276.55725 21547.146 21547.146 2336.9977 2336.9977 148000 -8040.6861 -8040.6861 -8111.1009 -8111.1009 272.51261 272.51261 21511.777 21511.777 2828.7353 2828.7353 Loop time of 32.12 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.133 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 | 31.552 | 31.552 | 31.552 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12808 | 0.12808 | 0.12808 | 0.0 | 0.40 Output | 0.00015552 | 0.00015552 | 0.00015552 | 0.0 | 0.00 Modify | 0.37486 | 0.37486 | 0.37486 | 0.0 | 1.17 Other | | 0.06463 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5417.00 ave 5417 max 5417 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: 333584.0 ave 333584 max 333584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333584 Ave neighs/atom = 166.79200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894598696657, Press = -0.684365872715166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8040.6861 -8040.6861 -8111.1009 -8111.1009 272.51261 272.51261 21511.777 21511.777 2828.7353 2828.7353 149000 -8036.5806 -8036.5806 -8108.6949 -8108.6949 279.08954 279.08954 21592.569 21592.569 -793.30756 -793.30756 Loop time of 31.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.707 ns/day, 8.866 hours/ns, 31.330 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 | 31.352 | 31.352 | 31.352 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12732 | 0.12732 | 0.12732 | 0.0 | 0.40 Output | 0.00015347 | 0.00015347 | 0.00015347 | 0.0 | 0.00 Modify | 0.37516 | 0.37516 | 0.37516 | 0.0 | 1.18 Other | | 0.06439 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5401.00 ave 5401 max 5401 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: 334140.0 ave 334140 max 334140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334140 Ave neighs/atom = 167.07000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895774817912, Press = -0.437580916822549 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8036.5806 -8036.5806 -8108.6949 -8108.6949 279.08954 279.08954 21592.569 21592.569 -793.30756 -793.30756 150000 -8039.3678 -8039.3678 -8110.0228 -8110.0228 273.44223 273.44223 21522.267 21522.267 2568.506 2568.506 Loop time of 32.5492 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.041 hours/ns, 30.723 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 | 31.98 | 31.98 | 31.98 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.40 Output | 0.00015178 | 0.00015178 | 0.00015178 | 0.0 | 0.00 Modify | 0.37558 | 0.37558 | 0.37558 | 0.0 | 1.15 Other | | 0.06343 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5415.00 ave 5415 max 5415 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: 332640.0 ave 332640 max 332640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332640 Ave neighs/atom = 166.32000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905216003182, Press = -0.0217652301161925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8039.3678 -8039.3678 -8110.0228 -8110.0228 273.44223 273.44223 21522.267 21522.267 2568.506 2568.506 151000 -8034.726 -8034.726 -8105.5241 -8105.5241 273.99562 273.99562 21568.062 21568.062 938.71179 938.71179 Loop time of 31.8819 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.856 hours/ns, 31.366 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 | 31.32 | 31.32 | 31.32 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12602 | 0.12602 | 0.12602 | 0.0 | 0.40 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.37175 | 0.37175 | 0.37175 | 0.0 | 1.17 Other | | 0.06405 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5416.00 ave 5416 max 5416 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: 334072.0 ave 334072 max 334072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334072 Ave neighs/atom = 167.03600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921220620011, Press = -0.502788609655065 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8034.726 -8034.726 -8105.5241 -8105.5241 273.99562 273.99562 21568.062 21568.062 938.71179 938.71179 152000 -8041.0112 -8041.0112 -8110.6237 -8110.6237 269.40756 269.40756 21569.686 21569.686 -1406.4268 -1406.4268 Loop time of 31.6498 on 1 procs for 1000 steps with 2000 atoms Performance: 2.730 ns/day, 8.792 hours/ns, 31.596 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 | 31.092 | 31.092 | 31.092 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1249 | 0.1249 | 0.1249 | 0.0 | 0.39 Output | 0.00020281 | 0.00020281 | 0.00020281 | 0.0 | 0.00 Modify | 0.36906 | 0.36906 | 0.36906 | 0.0 | 1.17 Other | | 0.06413 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5394.00 ave 5394 max 5394 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: 333188.0 ave 333188 max 333188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333188 Ave neighs/atom = 166.59400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930952108704, Press = -0.171891773554288 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8041.0112 -8041.0112 -8110.6237 -8110.6237 269.40756 269.40756 21569.686 21569.686 -1406.4268 -1406.4268 153000 -8038.2404 -8038.2404 -8108.313 -8108.313 271.18797 271.18797 21593.533 21593.533 -2171.1174 -2171.1174 Loop time of 31.6281 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.786 hours/ns, 31.617 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 | 31.069 | 31.069 | 31.069 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 0.40 Output | 0.00015271 | 0.00015271 | 0.00015271 | 0.0 | 0.00 Modify | 0.36954 | 0.36954 | 0.36954 | 0.0 | 1.17 Other | | 0.06385 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5398.00 ave 5398 max 5398 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: 333270.0 ave 333270 max 333270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333270 Ave neighs/atom = 166.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926134031748, Press = -0.536363546819568 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8038.2404 -8038.2404 -8108.313 -8108.313 271.18797 271.18797 21593.533 21593.533 -2171.1174 -2171.1174 154000 -8041.5874 -8041.5874 -8111.3717 -8111.3717 270.07222 270.07222 21581.123 21581.123 -2278.389 -2278.389 Loop time of 31.8091 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.836 hours/ns, 31.438 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 | 31.245 | 31.245 | 31.245 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.40 Output | 0.00015658 | 0.00015658 | 0.00015658 | 0.0 | 0.00 Modify | 0.37159 | 0.37159 | 0.37159 | 0.0 | 1.17 Other | | 0.06554 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431.00 ave 5431 max 5431 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: 333076.0 ave 333076 max 333076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333076 Ave neighs/atom = 166.53800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913920361509, Press = -0.803902894517171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8041.5874 -8041.5874 -8111.3717 -8111.3717 270.07222 270.07222 21581.123 21581.123 -2278.389 -2278.389 155000 -8036.7576 -8036.7576 -8107.746 -8107.746 274.73219 274.73219 21539.739 21539.739 1756.989 1756.989 Loop time of 31.7118 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.809 hours/ns, 31.534 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 | 31.152 | 31.152 | 31.152 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.40 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.37069 | 0.37069 | 0.37069 | 0.0 | 1.17 Other | | 0.06403 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411.00 ave 5411 max 5411 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: 333320.0 ave 333320 max 333320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333320 Ave neighs/atom = 166.66000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907273830211, Press = -0.108747084858542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8036.7576 -8036.7576 -8107.746 -8107.746 274.73219 274.73219 21539.739 21539.739 1756.989 1756.989 156000 -8038.1405 -8038.1405 -8109.8316 -8109.8316 277.45176 277.45176 21554.393 21554.393 342.4176 342.4176 Loop time of 32.0253 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.896 hours/ns, 31.225 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 | 31.453 | 31.453 | 31.453 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12867 | 0.12867 | 0.12867 | 0.0 | 0.40 Output | 0.0001489 | 0.0001489 | 0.0001489 | 0.0 | 0.00 Modify | 0.37828 | 0.37828 | 0.37828 | 0.0 | 1.18 Other | | 0.0652 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 333984.0 ave 333984 max 333984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333984 Ave neighs/atom = 166.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915497819681, Press = -0.0971195221052023 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8038.1405 -8038.1405 -8109.8316 -8109.8316 277.45176 277.45176 21554.393 21554.393 342.4176 342.4176 157000 -8039.8736 -8039.8736 -8109.8438 -8109.8438 270.79195 270.79195 21575.189 21575.189 -387.37134 -387.37134 Loop time of 31.9682 on 1 procs for 1000 steps with 2000 atoms Performance: 2.703 ns/day, 8.880 hours/ns, 31.281 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 | 31.396 | 31.396 | 31.396 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12853 | 0.12853 | 0.12853 | 0.0 | 0.40 Output | 0.00015544 | 0.00015544 | 0.00015544 | 0.0 | 0.00 Modify | 0.37966 | 0.37966 | 0.37966 | 0.0 | 1.19 Other | | 0.06392 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419.00 ave 5419 max 5419 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: 333322.0 ave 333322 max 333322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333322 Ave neighs/atom = 166.66100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930701112398, Press = -0.102714820262822 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8039.8736 -8039.8736 -8109.8438 -8109.8438 270.79195 270.79195 21575.189 21575.189 -387.37134 -387.37134 158000 -8037.1114 -8037.1114 -8107.2082 -8107.2082 271.28193 271.28193 21547.409 21547.409 2797.9002 2797.9002 Loop time of 31.5787 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.772 hours/ns, 31.667 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 | 31.018 | 31.018 | 31.018 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12668 | 0.12668 | 0.12668 | 0.0 | 0.40 Output | 0.00019471 | 0.00019471 | 0.00019471 | 0.0 | 0.00 Modify | 0.37014 | 0.37014 | 0.37014 | 0.0 | 1.17 Other | | 0.06389 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5408.00 ave 5408 max 5408 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: 333180.0 ave 333180 max 333180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333180 Ave neighs/atom = 166.59000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.934836526546, Press = -0.0968668203134188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8037.1114 -8037.1114 -8107.2082 -8107.2082 271.28193 271.28193 21547.409 21547.409 2797.9002 2797.9002 159000 -8036.5308 -8036.5308 -8110.5837 -8110.5837 286.59219 286.59219 21573.069 21573.069 -2002.3879 -2002.3879 Loop time of 32.5382 on 1 procs for 1000 steps with 2000 atoms Performance: 2.655 ns/day, 9.038 hours/ns, 30.733 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 | 31.966 | 31.966 | 31.966 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12814 | 0.12814 | 0.12814 | 0.0 | 0.39 Output | 0.00016147 | 0.00016147 | 0.00016147 | 0.0 | 0.00 Modify | 0.37959 | 0.37959 | 0.37959 | 0.0 | 1.17 Other | | 0.0645 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5397.00 ave 5397 max 5397 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: 333436.0 ave 333436 max 333436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333436 Ave neighs/atom = 166.71800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940089783435, Press = -0.612828725541583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8036.5308 -8036.5308 -8110.5837 -8110.5837 286.59219 286.59219 21573.069 21573.069 -2002.3879 -2002.3879 160000 -8039.1992 -8039.1992 -8110.6744 -8110.6744 276.61644 276.61644 21569.315 21569.315 643.22447 643.22447 Loop time of 31.4584 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.738 hours/ns, 31.788 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 | 30.899 | 30.899 | 30.899 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12615 | 0.12615 | 0.12615 | 0.0 | 0.40 Output | 0.00015317 | 0.00015317 | 0.00015317 | 0.0 | 0.00 Modify | 0.36858 | 0.36858 | 0.36858 | 0.0 | 1.17 Other | | 0.06444 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 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: 333438.0 ave 333438 max 333438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333438 Ave neighs/atom = 166.71900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.947054551794, Press = -0.260610003999471 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8039.1992 -8039.1992 -8110.6744 -8110.6744 276.61644 276.61644 21569.315 21569.315 643.22447 643.22447 161000 -8036.0163 -8036.0163 -8107.9713 -8107.9713 278.47307 278.47307 21602.083 21602.083 -2567.2272 -2567.2272 Loop time of 32.1484 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.930 hours/ns, 31.106 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 | 31.576 | 31.576 | 31.576 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.40 Output | 0.00015693 | 0.00015693 | 0.00015693 | 0.0 | 0.00 Modify | 0.37974 | 0.37974 | 0.37974 | 0.0 | 1.18 Other | | 0.0648 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 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: 333350.0 ave 333350 max 333350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333350 Ave neighs/atom = 166.67500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.965354591978, Press = -0.827895458228088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8036.0163 -8036.0163 -8107.9713 -8107.9713 278.47307 278.47307 21602.083 21602.083 -2567.2272 -2567.2272 162000 -8040.325 -8040.325 -8110.3352 -8110.3352 270.9466 270.9466 21567.952 21567.952 -102.94794 -102.94794 Loop time of 31.5813 on 1 procs for 1000 steps with 2000 atoms Performance: 2.736 ns/day, 8.773 hours/ns, 31.664 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 | 31.022 | 31.022 | 31.022 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.40 Output | 0.00015713 | 0.00015713 | 0.00015713 | 0.0 | 0.00 Modify | 0.36849 | 0.36849 | 0.36849 | 0.0 | 1.17 Other | | 0.06461 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5405.00 ave 5405 max 5405 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: 332778.0 ave 332778 max 332778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332778 Ave neighs/atom = 166.38900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.965511316986, Press = -0.361960405524982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8040.325 -8040.325 -8110.3352 -8110.3352 270.9466 270.9466 21567.952 21567.952 -102.94794 -102.94794 163000 -8039.3663 -8039.3663 -8107.3153 -8107.3153 262.96948 262.96948 21537.497 21537.497 2697.9154 2697.9154 Loop time of 31.247 on 1 procs for 1000 steps with 2000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.003 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 | 30.691 | 30.691 | 30.691 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.40 Output | 0.00015649 | 0.00015649 | 0.00015649 | 0.0 | 0.00 Modify | 0.36605 | 0.36605 | 0.36605 | 0.0 | 1.17 Other | | 0.06441 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5411.00 ave 5411 max 5411 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: 333214.0 ave 333214 max 333214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333214 Ave neighs/atom = 166.60700 Neighbor list builds = 0 Dangerous builds = 0 21567.1546339561 LAMMPS calculation completed