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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.5171943885 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_912636107108_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.2527 -8504.2527 -8580 -8580 293.15 293.15 23483.517 23483.517 3445.2596 3445.2596 1000 -8425.0239 -8425.0239 -8497.9604 -8497.9604 282.27172 282.27172 23692.277 23692.277 2408.0405 2408.0405 Loop time of 144.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.152 hours/ns, 6.918 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 | 144.03 | 144.03 | 144.03 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098164 | 0.098164 | 0.098164 | 0.0 | 0.07 Output | 0.00019451 | 0.00019451 | 0.00019451 | 0.0 | 0.00 Modify | 0.35556 | 0.35556 | 0.35556 | 0.0 | 0.25 Other | | 0.06043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8425.0239 -8425.0239 -8497.9604 -8497.9604 282.27172 282.27172 23692.277 23692.277 2408.0405 2408.0405 2000 -8425.4004 -8425.4004 -8500.2416 -8500.2416 289.64312 289.64312 23725.037 23725.037 -178.52369 -178.52369 Loop time of 151.319 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.033 hours/ns, 6.609 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 | 150.81 | 150.81 | 150.81 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097232 | 0.097232 | 0.097232 | 0.0 | 0.06 Output | 0.00018464 | 0.00018464 | 0.00018464 | 0.0 | 0.00 Modify | 0.35142 | 0.35142 | 0.35142 | 0.0 | 0.23 Other | | 0.0604 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128062.0 ave 128062 max 128062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128062 Ave neighs/atom = 64.031000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8425.4004 -8425.4004 -8500.2416 -8500.2416 289.64312 289.64312 23725.037 23725.037 -178.52369 -178.52369 3000 -8426.809 -8426.809 -8497.7632 -8497.7632 274.60014 274.60014 23739.586 23739.586 -1024.946 -1024.946 Loop time of 154.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.560 ns/day, 42.873 hours/ns, 6.479 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 | 153.82 | 153.82 | 153.82 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099329 | 0.099329 | 0.099329 | 0.0 | 0.06 Output | 0.00023005 | 0.00023005 | 0.00023005 | 0.0 | 0.00 Modify | 0.36053 | 0.36053 | 0.36053 | 0.0 | 0.23 Other | | 0.06128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128078.0 ave 128078 max 128078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128078 Ave neighs/atom = 64.039000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8426.809 -8426.809 -8497.7632 -8497.7632 274.60014 274.60014 23739.586 23739.586 -1024.946 -1024.946 4000 -8424.0945 -8424.0945 -8502.4446 -8502.4446 303.2227 303.2227 23759.323 23759.323 -2785.9023 -2785.9023 Loop time of 153.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.644 hours/ns, 6.514 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 | 153 | 153 | 153 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098768 | 0.098768 | 0.098768 | 0.0 | 0.06 Output | 0.00019287 | 0.00019287 | 0.00019287 | 0.0 | 0.00 Modify | 0.36219 | 0.36219 | 0.36219 | 0.0 | 0.24 Other | | 0.06145 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040.0 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.020000 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8424.0945 -8424.0945 -8502.4446 -8502.4446 303.2227 303.2227 23759.323 23759.323 -2785.9023 -2785.9023 5000 -8427.0408 -8427.0408 -8501.1089 -8501.1089 286.65155 286.65155 23754.254 23754.254 -2415.6535 -2415.6535 Loop time of 154.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 43.037 hours/ns, 6.454 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 | 154.4 | 154.4 | 154.4 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099511 | 0.099511 | 0.099511 | 0.0 | 0.06 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.3706 | 0.3706 | 0.3706 | 0.0 | 0.24 Other | | 0.06187 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008.0 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418487576325, Press = -145.778826926322 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8427.0408 -8427.0408 -8501.1089 -8501.1089 286.65155 286.65155 23754.254 23754.254 -2415.6535 -2415.6535 6000 -8425.4554 -8425.4554 -8501.9076 -8501.9076 295.87769 295.87769 23740.732 23740.732 -1536.6454 -1536.6454 Loop time of 152.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.484 hours/ns, 6.538 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 | 152.4 | 152.4 | 152.4 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098437 | 0.098437 | 0.098437 | 0.0 | 0.06 Output | 0.00015298 | 0.00015298 | 0.00015298 | 0.0 | 0.00 Modify | 0.38151 | 0.38151 | 0.38151 | 0.0 | 0.25 Other | | 0.06081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.012596898415, Press = -19.8350405041784 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8425.4554 -8425.4554 -8501.9076 -8501.9076 295.87769 295.87769 23740.732 23740.732 -1536.6454 -1536.6454 7000 -8422.8871 -8422.8871 -8498.947 -8498.947 294.35961 294.35961 23721.445 23721.445 286.40608 286.40608 Loop time of 153.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.760 hours/ns, 6.496 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 | 153.39 | 153.39 | 153.39 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099163 | 0.099163 | 0.099163 | 0.0 | 0.06 Output | 0.0001547 | 0.0001547 | 0.0001547 | 0.0 | 0.00 Modify | 0.38263 | 0.38263 | 0.38263 | 0.0 | 0.25 Other | | 0.06145 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82059838539, Press = -14.6603800117828 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8422.8871 -8422.8871 -8498.947 -8498.947 294.35961 294.35961 23721.445 23721.445 286.40608 286.40608 8000 -8426.7697 -8426.7697 -8502.4697 -8502.4697 292.96668 292.96668 23701.019 23701.019 1239.6316 1239.6316 Loop time of 154.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.790 hours/ns, 6.492 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 | 153.5 | 153.5 | 153.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098643 | 0.098643 | 0.098643 | 0.0 | 0.06 Output | 0.00018631 | 0.00018631 | 0.00018631 | 0.0 | 0.00 Modify | 0.38001 | 0.38001 | 0.38001 | 0.0 | 0.25 Other | | 0.0613 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113.00 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026.0 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.160490454784, Press = -13.1959297594132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8426.7697 -8426.7697 -8502.4697 -8502.4697 292.96668 292.96668 23701.019 23701.019 1239.6316 1239.6316 9000 -8423.0508 -8423.0508 -8501.886 -8501.886 305.10066 305.10066 23672.344 23672.344 3499.3852 3499.3852 Loop time of 152.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.303 hours/ns, 6.566 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 | 151.76 | 151.76 | 151.76 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097974 | 0.097974 | 0.097974 | 0.0 | 0.06 Output | 0.0001573 | 0.0001573 | 0.0001573 | 0.0 | 0.00 Modify | 0.37461 | 0.37461 | 0.37461 | 0.0 | 0.25 Other | | 0.06069 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.542756769594, Press = -3.92188932226494 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8423.0508 -8423.0508 -8501.886 -8501.886 305.10066 305.10066 23672.344 23672.344 3499.3852 3499.3852 10000 -8426.722 -8426.722 -8501.6684 -8501.6684 290.05008 290.05008 23682.886 23682.886 2587.1381 2587.1381 Loop time of 152.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.249 hours/ns, 6.575 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 | 151.56 | 151.56 | 151.56 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097201 | 0.097201 | 0.097201 | 0.0 | 0.06 Output | 0.0001522 | 0.0001522 | 0.0001522 | 0.0 | 0.00 Modify | 0.37316 | 0.37316 | 0.37316 | 0.0 | 0.25 Other | | 0.06173 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128044.0 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.817224692678, Press = 7.52927974243659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8426.722 -8426.722 -8501.6684 -8501.6684 290.05008 290.05008 23682.886 23682.886 2587.1381 2587.1381 11000 -8422.0396 -8422.0396 -8499.8211 -8499.8211 301.02269 301.02269 23710.976 23710.976 1133.9934 1133.9934 Loop time of 153.015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.504 hours/ns, 6.535 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 | 152.48 | 152.48 | 152.48 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098929 | 0.098929 | 0.098929 | 0.0 | 0.06 Output | 0.00015124 | 0.00015124 | 0.00015124 | 0.0 | 0.00 Modify | 0.37777 | 0.37777 | 0.37777 | 0.0 | 0.25 Other | | 0.06073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056.0 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.030239867756, Press = 6.74982819092394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8422.0396 -8422.0396 -8499.8211 -8499.8211 301.02269 301.02269 23710.976 23710.976 1133.9934 1133.9934 12000 -8426.1699 -8426.1699 -8500.451 -8500.451 287.47565 287.47565 23722.217 23722.217 -91.624173 -91.624173 Loop time of 151.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.077 hours/ns, 6.602 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 | 150.95 | 150.95 | 150.95 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096712 | 0.096712 | 0.096712 | 0.0 | 0.06 Output | 0.00015489 | 0.00015489 | 0.00015489 | 0.0 | 0.00 Modify | 0.37268 | 0.37268 | 0.37268 | 0.0 | 0.25 Other | | 0.06073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128080.0 ave 128080 max 128080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128080 Ave neighs/atom = 64.040000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.131445752861, Press = 9.46603413193528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8426.1699 -8426.1699 -8500.451 -8500.451 287.47565 287.47565 23722.217 23722.217 -91.624173 -91.624173 13000 -8420.6681 -8420.6681 -8499.5671 -8499.5671 305.34744 305.34744 23732.81 23732.81 -289.45182 -289.45182 Loop time of 150.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.672 hours/ns, 6.666 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 | 149.5 | 149.5 | 149.5 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096319 | 0.096319 | 0.096319 | 0.0 | 0.06 Output | 0.0001546 | 0.0001546 | 0.0001546 | 0.0 | 0.00 Modify | 0.3658 | 0.3658 | 0.3658 | 0.0 | 0.24 Other | | 0.06019 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.270037078439, Press = 6.89801629270594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8420.6681 -8420.6681 -8499.5671 -8499.5671 305.34744 305.34744 23732.81 23732.81 -289.45182 -289.45182 14000 -8425.9226 -8425.9226 -8500.2041 -8500.2041 287.47684 287.47684 23738.865 23738.865 -1016.3577 -1016.3577 Loop time of 149.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.592 hours/ns, 6.679 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 | 149.21 | 149.21 | 149.21 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096111 | 0.096111 | 0.096111 | 0.0 | 0.06 Output | 0.00015346 | 0.00015346 | 0.00015346 | 0.0 | 0.00 Modify | 0.36479 | 0.36479 | 0.36479 | 0.0 | 0.24 Other | | 0.06019 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.254518329013, Press = 4.68665651007902 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8425.9226 -8425.9226 -8500.2041 -8500.2041 287.47684 287.47684 23738.865 23738.865 -1016.3577 -1016.3577 15000 -8425.7644 -8425.7644 -8501.3179 -8501.3179 292.3997 292.3997 23754.341 23754.341 -2301.0505 -2301.0505 Loop time of 151.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.208 hours/ns, 6.581 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 | 151.42 | 151.42 | 151.42 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09759 | 0.09759 | 0.09759 | 0.0 | 0.06 Output | 0.00015703 | 0.00015703 | 0.00015703 | 0.0 | 0.00 Modify | 0.37537 | 0.37537 | 0.37537 | 0.0 | 0.25 Other | | 0.06026 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.191448717104, Press = 1.42799428020963 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8425.7644 -8425.7644 -8501.3179 -8501.3179 292.3997 292.3997 23754.341 23754.341 -2301.0505 -2301.0505 16000 -8428.5517 -8428.5517 -8502.4116 -8502.4116 285.84528 285.84528 23742.459 23742.459 -1819.1268 -1819.1268 Loop time of 152.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.568 ns/day, 42.281 hours/ns, 6.570 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 | 151.68 | 151.68 | 151.68 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099905 | 0.099905 | 0.099905 | 0.0 | 0.07 Output | 0.00015605 | 0.00015605 | 0.00015605 | 0.0 | 0.00 Modify | 0.37305 | 0.37305 | 0.37305 | 0.0 | 0.25 Other | | 0.06133 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.886312495119, Press = -1.82622584187789 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8428.5517 -8428.5517 -8502.4116 -8502.4116 285.84528 285.84528 23742.459 23742.459 -1819.1268 -1819.1268 17000 -8425.9913 -8425.9913 -8502.8931 -8502.8931 297.6178 297.6178 23732.039 23732.039 -999.21309 -999.21309 Loop time of 153.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.638 hours/ns, 6.515 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 | 152.96 | 152.96 | 152.96 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098706 | 0.098706 | 0.098706 | 0.0 | 0.06 Output | 0.00015241 | 0.00015241 | 0.00015241 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 0.25 Other | | 0.06184 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.840081847425, Press = -2.23216959942243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8425.9913 -8425.9913 -8502.8931 -8502.8931 297.6178 297.6178 23732.039 23732.039 -999.21309 -999.21309 18000 -8428.7138 -8428.7138 -8504.127 -8504.127 291.8569 291.8569 23705.057 23705.057 624.44245 624.44245 Loop time of 150.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.913 hours/ns, 6.627 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 | 150.36 | 150.36 | 150.36 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097041 | 0.097041 | 0.097041 | 0.0 | 0.06 Output | 0.00025932 | 0.00025932 | 0.00025932 | 0.0 | 0.00 Modify | 0.37024 | 0.37024 | 0.37024 | 0.0 | 0.25 Other | | 0.06115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.670792922751, Press = -2.59894088882807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8428.7138 -8428.7138 -8504.127 -8504.127 291.8569 291.8569 23705.057 23705.057 624.44245 624.44245 19000 -8424.9051 -8424.9051 -8501.6778 -8501.6778 297.11832 297.11832 23663.843 23663.843 4101.3862 4101.3862 Loop time of 151.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.572 ns/day, 41.947 hours/ns, 6.622 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 | 150.48 | 150.48 | 150.48 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097041 | 0.097041 | 0.097041 | 0.0 | 0.06 Output | 0.00019213 | 0.00019213 | 0.00019213 | 0.0 | 0.00 Modify | 0.37272 | 0.37272 | 0.37272 | 0.0 | 0.25 Other | | 0.06074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.595989286398, Press = -2.76891189501532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8424.9051 -8424.9051 -8501.6778 -8501.6778 297.11832 297.11832 23663.843 23663.843 4101.3862 4101.3862 20000 -8425.0755 -8425.0755 -8501.5142 -8501.5142 295.82563 295.82563 23690.577 23690.577 2244.6148 2244.6148 Loop time of 152.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.366 hours/ns, 6.557 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 | 151.98 | 151.98 | 151.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099181 | 0.099181 | 0.099181 | 0.0 | 0.07 Output | 0.00015434 | 0.00015434 | 0.00015434 | 0.0 | 0.00 Modify | 0.37813 | 0.37813 | 0.37813 | 0.0 | 0.25 Other | | 0.06105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128070.0 ave 128070 max 128070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128070 Ave neighs/atom = 64.035000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.430533899205, Press = 2.35276788366058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8425.0755 -8425.0755 -8501.5142 -8501.5142 295.82563 295.82563 23690.577 23690.577 2244.6148 2244.6148 21000 -8423.7617 -8423.7617 -8501.1245 -8501.1245 299.40188 299.40188 23708.752 23708.752 1130.5263 1130.5263 Loop time of 152.388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.330 hours/ns, 6.562 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 | 151.85 | 151.85 | 151.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098274 | 0.098274 | 0.098274 | 0.0 | 0.06 Output | 0.00015303 | 0.00015303 | 0.00015303 | 0.0 | 0.00 Modify | 0.37731 | 0.37731 | 0.37731 | 0.0 | 0.25 Other | | 0.06128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.338095758912, Press = 2.98306715717043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8423.7617 -8423.7617 -8501.1245 -8501.1245 299.40188 299.40188 23708.752 23708.752 1130.5263 1130.5263 22000 -8429.4523 -8429.4523 -8502.9404 -8502.9404 284.40657 284.40657 23712.05 23712.05 295.17247 295.17247 Loop time of 150.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.704 hours/ns, 6.661 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 | 149.6 | 149.6 | 149.6 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098055 | 0.098055 | 0.098055 | 0.0 | 0.07 Output | 0.00015107 | 0.00015107 | 0.00015107 | 0.0 | 0.00 Modify | 0.3734 | 0.3734 | 0.3734 | 0.0 | 0.25 Other | | 0.06093 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058.0 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.280086096165, Press = 3.83142257544669 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8429.4523 -8429.4523 -8502.9404 -8502.9404 284.40657 284.40657 23712.05 23712.05 295.17247 295.17247 23000 -8424.6513 -8424.6513 -8500.9637 -8500.9637 295.33668 295.33668 23746.089 23746.089 -1695.0024 -1695.0024 Loop time of 151.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.000 hours/ns, 6.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.66 | 150.66 | 150.66 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097664 | 0.097664 | 0.097664 | 0.0 | 0.06 Output | 0.00015651 | 0.00015651 | 0.00015651 | 0.0 | 0.00 Modify | 0.37825 | 0.37825 | 0.37825 | 0.0 | 0.25 Other | | 0.06119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128060.0 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.030000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.166125221264, Press = 3.58955256371124 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8424.6513 -8424.6513 -8500.9637 -8500.9637 295.33668 295.33668 23746.089 23746.089 -1695.0024 -1695.0024 24000 -8428.0003 -8428.0003 -8502.5668 -8502.5668 288.57992 288.57992 23776.265 23776.265 -4057.2027 -4057.2027 Loop time of 152.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.435 hours/ns, 6.546 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 | 152.22 | 152.22 | 152.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099025 | 0.099025 | 0.099025 | 0.0 | 0.06 Output | 0.00019916 | 0.00019916 | 0.00019916 | 0.0 | 0.00 Modify | 0.38048 | 0.38048 | 0.38048 | 0.0 | 0.25 Other | | 0.06124 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091347383311, Press = 2.54940274336024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8428.0003 -8428.0003 -8502.5668 -8502.5668 288.57992 288.57992 23776.265 23776.265 -4057.2027 -4057.2027 25000 -8424.3252 -8424.3252 -8499.5893 -8499.5893 291.27985 291.27985 23761.373 23761.373 -2576.6913 -2576.6913 Loop time of 150.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.915 hours/ns, 6.627 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 | 150.37 | 150.37 | 150.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096801 | 0.096801 | 0.096801 | 0.0 | 0.06 Output | 0.00015605 | 0.00015605 | 0.00015605 | 0.0 | 0.00 Modify | 0.37093 | 0.37093 | 0.37093 | 0.0 | 0.25 Other | | 0.06054 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054.0 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.089710098702, Press = 0.451494002698893 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8424.3252 -8424.3252 -8499.5893 -8499.5893 291.27985 291.27985 23761.373 23761.373 -2576.6913 -2576.6913 26000 -8426.4251 -8426.4251 -8502.1861 -8502.1861 293.20316 293.20316 23728.64 23728.64 -646.27095 -646.27095 Loop time of 151.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.201 hours/ns, 6.582 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 | 151.39 | 151.39 | 151.39 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098053 | 0.098053 | 0.098053 0.0 | 0.07 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.3756 | 0.3756 | 0.3756 | 0.0 | 0.25 Other | | 0.06062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.49168889963, Press = 0.72132480396762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8447.7922 -8447.7922 -8513.1105 -8513.1105 252.78857 252.78857 23696.594 23696.594 -792.92901 -792.92901 27000 -8443.5042 -8443.5042 -8509.7039 -8509.7039 256.19971 256.19971 23680.03 23680.03 1123.2526 1123.2526 Loop time of 151.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.010 hours/ns, 6.612 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 | 150.69 | 150.69 | 150.69 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.07 Output | 0.00015347 | 0.00015347 | 0.00015347 | 0.0 | 0.00 Modify | 0.38138 | 0.38138 | 0.38138 | 0.0 | 0.25 Other | | 0.0606 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128010.0 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.547910347779, Press = -0.889641192132365 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8443.5042 -8443.5042 -8509.7039 -8509.7039 256.19971 256.19971 23680.03 23680.03 1123.2526 1123.2526 28000 -8445.8048 -8445.8048 -8512.4164 -8512.4164 257.79348 257.79348 23714.231 23714.231 -1847.8229 -1847.8229 Loop time of 149.505 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.529 hours/ns, 6.689 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 | 148.97 | 148.97 | 148.97 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09958 | 0.09958 | 0.09958 | 0.0 | 0.07 Output | 0.00015474 | 0.00015474 | 0.00015474 | 0.0 | 0.00 Modify | 0.37253 | 0.37253 | 0.37253 | 0.0 | 0.25 Other | | 0.05984 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128016.0 ave 128016 max 128016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128016 Ave neighs/atom = 64.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.508377681884, Press = -1.39398968800448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8445.8048 -8445.8048 -8512.4164 -8512.4164 257.79348 257.79348 23714.231 23714.231 -1847.8229 -1847.8229 29000 -8449.3777 -8449.3777 -8514.1795 -8514.1795 250.78947 250.78947 23651.752 23651.752 2176.8625 2176.8625 Loop time of 149.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.626 hours/ns, 6.673 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 | 149.32 | 149.32 | 149.32 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099466 | 0.099466 | 0.099466 | 0.0 | 0.07 Output | 0.00015614 | 0.00015614 | 0.00015614 | 0.0 | 0.00 Modify | 0.37562 | 0.37562 | 0.37562 | 0.0 | 0.25 Other | | 0.05929 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.470284697715, Press = 2.79070959795476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8449.3777 -8449.3777 -8514.1795 -8514.1795 250.78947 250.78947 23651.752 23651.752 2176.8625 2176.8625 30000 -8446.9411 -8446.9411 -8512.7863 -8512.7863 254.82759 254.82759 23696.149 23696.149 -641.3724 -641.3724 Loop time of 149.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.414 hours/ns, 6.707 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 | 148.56 | 148.56 | 148.56 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099643 | 0.099643 | 0.099643 | 0.0 | 0.07 Output | 0.00045435 | 0.00045435 | 0.00045435 | 0.0 | 0.00 Modify | 0.37313 | 0.37313 | 0.37313 | 0.0 | 0.25 Other | | 0.06002 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012.0 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.366799539129, Press = -3.06174892356295 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8446.9411 -8446.9411 -8512.7863 -8512.7863 254.82759 254.82759 23696.149 23696.149 -641.3724 -641.3724 31000 -8448.413 -8448.413 -8514.239 -8514.239 254.75326 254.75326 23691.676 23691.676 -589.09435 -589.09435 Loop time of 150.695 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.860 hours/ns, 6.636 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 | 150.16 | 150.16 | 150.16 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.07 Output | 0.00015592 | 0.00015592 | 0.00015592 | 0.0 | 0.00 Modify | 0.37834 | 0.37834 | 0.37834 | 0.0 | 0.25 Other | | 0.06091 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026.0 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357519273193, Press = 0.46367250920316 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8448.413 -8448.413 -8514.239 -8514.239 254.75326 254.75326 23691.676 23691.676 -589.09435 -589.09435 32000 -8445.0356 -8445.0356 -8511.3836 -8511.3836 256.77374 256.77374 23682.326 23682.326 541.943 541.943 Loop time of 149.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.542 hours/ns, 6.687 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.02 | 149.02 | 149.02 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099667 | 0.099667 | 0.099667 | 0.0 | 0.07 Output | 0.00015364 | 0.00015364 | 0.00015364 | 0.0 | 0.00 Modify | 0.37391 | 0.37391 | 0.37391 | 0.0 | 0.25 Other | | 0.06007 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.409769201955, Press = -0.717020306545689 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8445.0356 -8445.0356 -8511.3836 -8511.3836 256.77374 256.77374 23682.326 23682.326 541.943 541.943 33000 -8448.3518 -8448.3518 -8513.7004 -8513.7004 252.90608 252.90608 23694.989 23694.989 -727.48253 -727.48253 Loop time of 150.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.766 hours/ns, 6.651 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 | 149.82 | 149.82 | 149.82 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099998 | 0.099998 | 0.099998 | 0.0 | 0.07 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.3767 | 0.3767 | 0.3767 | 0.0 | 0.25 Other | | 0.05938 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.403259254701, Press = -0.0533433890535279 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8448.3518 -8448.3518 -8513.7004 -8513.7004 252.90608 252.90608 23694.989 23694.989 -727.48253 -727.48253 34000 -8447.4708 -8447.4708 -8513.5812 -8513.5812 255.8542 255.8542 23670.013 23670.013 975.29444 975.29444 Loop time of 151.672 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.131 hours/ns, 6.593 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 | 151.13 | 151.13 | 151.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.07 Output | 0.00019776 | 0.00019776 | 0.00019776 | 0.0 | 0.00 Modify | 0.38208 | 0.38208 | 0.38208 | 0.0 | 0.25 Other | | 0.06106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.377301667108, Press = -0.280273357410688 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8447.4708 -8447.4708 -8513.5812 -8513.5812 255.8542 255.8542 23670.013 23670.013 975.29444 975.29444 35000 -8448.3079 -8448.3079 -8513.174 -8513.174 251.03873 251.03873 23706.572 23706.572 -1572.2838 -1572.2838 Loop time of 149.015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.393 hours/ns, 6.711 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 | 148.48 | 148.48 | 148.48 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099541 | 0.099541 | 0.099541 | 0.0 | 0.07 Output | 0.00015584 | 0.00015584 | 0.00015584 | 0.0 | 0.00 Modify | 0.37314 | 0.37314 | 0.37314 | 0.0 | 0.25 Other | | 0.06004 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128010.0 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.284681450301, Press = -0.753919487971457 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8448.3079 -8448.3079 -8513.174 -8513.174 251.03873 251.03873 23706.572 23706.572 -1572.2838 -1572.2838 36000 -8445.1734 -8445.1734 -8512.9937 -8512.9937 262.47161 262.47161 23666.568 23666.568 1484.2701 1484.2701 Loop time of 149.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.417 hours/ns, 6.707 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 | 148.57 | 148.57 | 148.57 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098764 | 0.098764 | 0.098764 | 0.0 | 0.07 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.36973 | 0.36973 | 0.36973 | 0.0 | 0.25 Other | | 0.05951 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032.0 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272399238705, Press = 0.778211599073649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8445.1734 -8445.1734 -8512.9937 -8512.9937 262.47161 262.47161 23666.568 23666.568 1484.2701 1484.2701 37000 -8447.781 -8447.781 -8512.5851 -8512.5851 250.79865 250.79865 23698.059 23698.059 -855.82255 -855.82255 Loop time of 150.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.747 hours/ns, 6.654 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.75 | 149.75 | 149.75 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 0.07 Output | 0.00015353 | 0.00015353 | 0.00015353 | 0.0 | 0.00 Modify | 0.37609 | 0.37609 | 0.37609 | 0.0 | 0.25 Other | | 0.05958 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.297458753322, Press = -2.65599459774693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8447.781 -8447.781 -8512.5851 -8512.5851 250.79865 250.79865 23698.059 23698.059 -855.82255 -855.82255 38000 -8447.7956 -8447.7956 -8513.317 -8513.317 253.57429 253.57429 23700.187 23700.187 -993.47874 -993.47874 Loop time of 148.896 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.360 hours/ns, 6.716 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 | 148.36 | 148.36 | 148.36 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.07 Output | 0.00015385 | 0.00015385 | 0.00015385 | 0.0 | 0.00 Modify | 0.37229 | 0.37229 | 0.37229 | 0.0 | 0.25 Other | | 0.06039 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336781799955, Press = 0.935838622047298 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8447.7956 -8447.7956 -8513.317 -8513.317 253.57429 253.57429 23700.187 23700.187 -993.47874 -993.47874 39000 -8446.3852 -8446.3852 -8512.3811 -8512.3811 255.41074 255.41074 23669.102 23669.102 1387.7705 1387.7705 Loop time of 147.837 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.066 hours/ns, 6.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.31 | 147.31 | 147.31 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098372 | 0.098372 | 0.098372 | 0.0 | 0.07 Output | 0.00015416 | 0.00015416 | 0.00015416 | 0.0 | 0.00 Modify | 0.36784 | 0.36784 | 0.36784 | 0.0 | 0.25 Other | | 0.05917 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.275329965847, Press = -0.416004805997657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8446.3852 -8446.3852 -8512.3811 -8512.3811 255.41074 255.41074 23669.102 23669.102 1387.7705 1387.7705 40000 -8450.145 -8450.145 -8513.1355 -8513.1355 243.77962 243.77962 23697.77 23697.77 -973.25068 -973.25068 Loop time of 147.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.032 hours/ns, 6.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.19 | 147.19 | 147.19 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098721 | 0.098721 | 0.098721 | 0.0 | 0.07 Output | 0.00015213 | 0.00015213 | 0.00015213 | 0.0 | 0.00 Modify | 0.36645 | 0.36645 | 0.36645 | 0.0 | 0.25 Other | | 0.05919 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026.0 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.225625306217, Press = -0.695484430669845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8450.145 -8450.145 -8513.1355 -8513.1355 243.77962 243.77962 23697.77 23697.77 -973.25068 -973.25068 41000 -8445.9209 -8445.9209 -8512.4979 -8512.4979 257.65982 257.65982 23677.937 23677.937 704.19985 704.19985 Loop time of 149.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.577 ns/day, 41.571 hours/ns, 6.682 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 ----------------------------------------------3.08 | 143.08 | 143.08 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098361 | 0.098361 | 0.098361 | 0.0 | 0.07 Output | 0.00015601 | 0.00015601 | 0.00015601 | 0.0 | 0.00 Modify | 0.36866 | 0.36866 | 0.36866 | 0.0 | 0.26 Other | | 0.06118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853390870886, Press = 1.06987834065432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8414.545 -8414.545 -8495.6555 -8495.6555 313.90617 313.90617 23728.372 23728.372 780.53923 780.53923 42000 -8412.2773 -8412.2773 -8494.4319 -8494.4319 317.94658 317.94658 23731.737 23731.737 802.22362 802.22362 Loop time of 144.275 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.076 hours/ns, 6.931 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 | 143.75 | 143.75 | 143.75 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098648 | 0.098648 | 0.098648 | 0.0 | 0.07 Output | 0.00018656 | 0.00018656 | 0.00018656 | 0.0 | 0.00 Modify | 0.37001 | 0.37001 | 0.37001 | 0.0 | 0.26 Other | | 0.06081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909822019891, Press = 0.380448205450326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8412.2773 -8412.2773 -8494.4319 -8494.4319 317.94658 317.94658 23731.737 23731.737 802.22362 802.22362 43000 -8412.1394 -8412.1394 -8494.8563 -8494.8563 320.12297 320.12297 23739.84 23739.84 39.628224 39.628224 Loop time of 145.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.303 hours/ns, 6.892 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.55 | 144.55 | 144.55 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.07 Output | 0.00015561 | 0.00015561 | 0.00015561 | 0.0 | 0.00 Modify | 0.37343 | 0.37343 | 0.37343 | 0.0 | 0.26 Other | | 0.06143 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084.0 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925759870893, Press = -0.485188724216008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8412.1394 -8412.1394 -8494.8563 -8494.8563 320.12297 320.12297 23739.84 23739.84 39.628224 39.628224 44000 -8414.6689 -8414.6689 -8495.3845 -8495.3845 312.3775 312.3775 23752.53 23752.53 -1035.5187 -1035.5187 Loop time of 144.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.231 hours/ns, 6.905 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 | 144.3 | 144.3 | 144.3 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09779 | 0.09779 | 0.09779 | 0.0 | 0.07 Output | 0.00015579 | 0.00015579 | 0.00015579 | 0.0 | 0.00 Modify | 0.36623 | 0.36623 | 0.36623 | 0.0 | 0.25 Other | | 0.06095 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058.0 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.016537968951, Press = -1.03175757585044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8414.6689 -8414etal 44000 -8433.8746 -8433.8746 -8505.6411 -8505.6411 277.74359 277.74359 23738.213 23738.213 -2118.1386 -2118.1386 45000 -8434.7615 -8434.7615 -8507.1026 -8507.1026 279.96775 279.96775 23700.067 23700.067 403.21839 403.21839 Loop time of 141.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.444 hours/ns, 7.042 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 | 141.47 | 141.47 | 141.47 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09961 | 0.09961 | 0.09961 | 0.0 | 0.07 Output | 0.00015 | 0.00015 | 0.00015 | 0.0 | 0.00 Modify | 0.36934 | 0.36934 | 0.36934 | 0.0 | 0.26 Other | | 0.06012 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979132086461, Press = -1.47008833025682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8434.7615 -8434.7615 -8507.1026 -8507.1026 279.96775 279.96775 23700.067 23700.067 403.21839 403.21839 46000 -8436.5156 -8436.5156 -8506.9453 -8506.9453 272.57036 272.57036 23676.791 23676.791 1948.4824 1948.4824 Loop time of 142.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.682 hours/ns, 7.000 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 | 142.33 | 142.33 | 142.33 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099053 | 0.099053 | 0.099053 | 0.0 | 0.07 Output | 0.00015417 | 0.00015417 | 0.00015417 | 0.0 | 0.00 Modify | 0.37011 | 0.37011 | 0.37011 | 0.0 | 0.26 Other | | 0.05969 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040.0 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989843012234, Press = 1.01809572015755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8436.5156 -8436.5156 -8506.9453 -8506.9453 272.57036 272.57036 23676.791 23676.791 1948.4824 1948.4824 47000 -8435.3661 -8435.3661 -8506.1505 -8506.1505 273.94284 273.94284 23754.164 23754.164 -3423.0666 -3423.0666 Loop time of 141.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.185 hours/ns, 7.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.54 | 140.54 | 140.54 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098294 | 0.098294 | 0.098294 | 0.0 | 0.07 Output | 0.0001521 | 0.0001521 | 0.0001521 | 0.0 | 0.00 Modify | 0.36284 | 0.36284 | 0.36284 | 0.0 | 0.26 Other | | 0.05945 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 23704.5932174504 LAMMPS calculation completed