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 = 0.002 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_162036141261_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 -8493.9171 -8493.9171 -8580 -8580 333.15 333.15 23483.517 23483.517 3915.363 3915.363 1000 -8403.1264 -8403.1264 -8485.9288 -8485.9288 320.45388 320.45388 23773.247 23773.247 -763.85448 -763.85448 Loop time of 135.096 on 1 procs for 1000 steps with 2000 atoms Performance: 0.640 ns/day, 37.527 hours/ns, 7.402 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 | 134.58 | 134.58 | 134.58 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.07 Output | 0.00024702 | 0.00024702 | 0.00024702 | 0.0 | 0.00 Modify | 0.35275 | 0.35275 | 0.35275 | 0.0 | 0.26 Other | | 0.05943 | | | 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 -8403.1264 -8403.1264 -8485.9288 -8485.9288 320.45388 320.45388 23773.247 23773.247 -763.85448 -763.85448 2000 -8404.0143 -8404.0143 -8489.8707 -8489.8707 332.27342 332.27342 23787.658 23787.658 -2195.6534 -2195.6534 Loop time of 142.223 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.506 hours/ns, 7.031 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 | 141.7 | 141.7 | 141.7 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.07 Output | 0.00019301 | 0.00019301 | 0.00019301 | 0.0 | 0.00 Modify | 0.35937 | 0.35937 | 0.35937 | 0.0 | 0.25 Other | | 0.05988 | | | 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: 128066.0 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033000 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 -8404.0143 -8404.0143 -8489.8707 -8489.8707 332.27342 332.27342 23787.658 23787.658 -2195.6534 -2195.6534 3000 -8404.9819 -8404.9819 -8485.3213 -8485.3213 310.9218 310.9218 23731.645 23731.645 2250.2649 2250.2649 Loop time of 140.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.101 hours/ns, 7.104 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 | 140.25 | 140.25 | 140.25 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09817 | 0.09817 | 0.09817 | 0.0 | 0.07 Output | 0.00019078 | 0.00019078 | 0.00019078 | 0.0 | 0.00 Modify | 0.35171 | 0.35171 | 0.35171 | 0.0 | 0.25 Other | | 0.05944 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 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 -8404.9819 -8404.9819 -8485.3213 -8485.3213 310.9218 310.9218 23731.645 23731.645 2250.2649 2250.2649 4000 -8403.135 -8403.135 -8489.6566 -8489.6566 334.84782 334.84782 23733.79 23733.79 1535.4212 1535.4212 Loop time of 142.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.605 hours/ns, 7.014 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 | 142.06 | 142.06 | 142.06 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.07 Output | 0.0002489 | 0.0002489 | 0.0002489 | 0.0 | 0.00 Modify | 0.36035 | 0.36035 | 0.36035 | 0.0 | 0.25 Other | | 0.06046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122.0 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061000 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 -8403.135 -8403.135 -8489.6566 -8489.6566 334.84782 334.84782 23733.79 23733.79 1535.4212 1535.4212 5000 -8405.012 -8405.012 -8492.2545 -8492.2545 337.6375 337.6375 23774.85 23774.85 -1540.6609 -1540.6609 Loop time of 143.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.822 hours/ns, 6.975 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 | 142.83 | 142.83 | 142.83 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 0.07 Output | 0.00019584 | 0.00019584 | 0.00019584 | 0.0 | 0.00 Modify | 0.36414 | 0.36414 | 0.36414 | 0.0 | 0.25 Other | | 0.06077 | | | 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: 128104.0 ave 128104 max 128104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128104 Ave neighs/atom = 64.052000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.519343304406, Press = -163.30910107338 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 -8405.012 -8405.012 -8492.2545 -8492.2545 337.6375 337.6375 23774.85 23774.85 -1540.6609 -1540.6609 6000 -8402.599 -8402.599 -8492.8722 -8492.8722 349.36679 349.36679 23765.778 23765.778 -949.151 -949.151 Loop time of 141.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.609 ns/day, 39.423 hours/ns, 7.046 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 | 141.38 | 141.38 | 141.38 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 0.07 Output | 0.00015709 | 0.00015709 | 0.00015709 | 0.0 | 0.00 Modify | 0.37802 | 0.37802 | 0.37802 | 0.0 | 0.27 Other | | 0.05992 | | | 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: 128050.0 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.816616769413, Press = 17.2456376914134 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 -8402.599 -8402.599 -8492.8722 -8492.8722 349.36679 349.36679 23765.778 23765.778 -949.151 -949.151 7000 -8407.1418 -8407.1418 -8491.9162 -8491.9162 328.08587 328.08587 23743.693 23743.693 566.29487 566.29487 Loop time of 142.182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.495 hours/ns, 7.033 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 | 141.65 | 141.65 | 141.65 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09958 | 0.09958 | 0.09958 | 0.0 | 0.07 Output | 0.00015393 | 0.00015393 | 0.00015393 | 0.0 | 0.00 Modify | 0.37408 | 0.37408 | 0.37408 | 0.0 | 0.26 Other | | 0.0594 | | | 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: 128064.0 ave 128064 max 128064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128064 Ave neighs/atom = 64.032000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.353624633672, Press = 21.1891568047268 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 -8407.1418 -8407.1418 -8491.9162 -8491.9162 328.08587 328.08587 23743.693 23743.693 566.29487 566.29487 8000 -8402.6261 -8402.6261 -8490.486 -8490.486 340.02678 340.02678 23723.972 23723.972 2283.5946 2283.5946 Loop time of 140.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.124 hours/ns, 7.100 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 | 140.31 | 140.31 | 140.31 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099628 | 0.099628 | 0.099628 | 0.0 | 0.07 Output | 0.00015314 | 0.00015314 | 0.00015314 | 0.0 | 0.00 Modify | 0.37268 | 0.37268 | 0.37268 | 0.0 | 0.26 Other | | 0.05974 | | | 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: 128082.0 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.332856434708, Press = -19.8604287089257 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 -8402.6261 -8402.6261 -8490.486 -8490.486 340.02678 340.02678 23723.972 23723.972 2283.5946 2283.5946 9000 -8405.959 -8405.959 -8488.7145 -8488.7145 320.2726 320.2726 23786.944 23786.944 -1999.6278 -1999.6278 Loop time of 142.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.604 hours/ns, 7.014 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 | 142.04 | 142.04 | 142.04 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.07 Output | 0.00019774 | 0.00019774 | 0.00019774 | 0.0 | 0.00 Modify | 0.37651 | 0.37651 | 0.37651 | 0.0 | 0.26 Other | | 0.05962 | | | 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: 128086.0 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.016619063499, Press = -14.6797325497748 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 -8405.959 -8405.959 -8488.7145 -8488.7145 320.2726 320.2726 23786.944 23786.944 -1999.6278 -1999.6278 10000 -8402.0885 -8402.0885 -8488.3249 -8488.3249 333.74396 333.74396 23778.78 23778.78 -1274.6736 -1274.6736 Loop time of 141.164 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.212 hours/ns, 7.084 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 | 140.63 | 140.63 | 140.63 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.07 Output | 0.00021844 | 0.00021844 | 0.00021844 | 0.0 | 0.00 Modify | 0.37486 | 0.37486 | 0.37486 | 0.0 | 0.27 Other | | 0.05987 | | | 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: 128002.0 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654269004303, Press = 9.76701005528376 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 -8402.0885 -8402.0885 -8488.3249 -8488.3249 333.74396 333.74396 23778.78 23778.78 -1274.6736 -1274.6736 11000 -8405.6067 -8405.6067 -8491.8434 -8491.8434 333.74468 333.74468 23739.512 23739.512 852.41654 852.41654 Loop time of 141.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.611 ns/day, 39.278 hours/ns, 7.072 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 | 140.87 | 140.87 | 140.87 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 0.07 Output | 0.00015586 | 0.00015586 | 0.00015586 | 0.0 | 0.00 Modify | 0.37207 | 0.37207 | 0.37207 | 0.0 | 0.26 Other | | 0.05991 | | | 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 = 333.306428870802, Press = 3.16272366534148 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 -8405.6067 -8405.6067 -8491.8434 -8491.8434 333.74468 333.74468 23739.512 23739.512 852.41654 852.41654 12000 -8401.4165 -8401.4165 -8487.3957 -8487.3957 332.74835 332.74835 23758.134 23758.134 365.58098 365.58098 Loop time of 140.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.102 hours/ns, 7.104 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 | 140.24 | 140.24 | 140.24 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098531 | 0.098531 | 0.098531 | 0.0 | 0.07 Output | 0.00015455 | 0.00015455 | 0.00015455 | 0.0 | 0.00 Modify | 0.36835 | 0.36835 | 0.36835 | 0.0 | 0.26 Other | | 0.05953 | | | 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 = 333.292364577319, Press = -1.20824167957048 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 -8401.4165 -8401.4165 -8487.3957 -8487.3957 332.74835 332.74835 23758.134 23758.134 365.58098 365.58098 13000 -8403.1862 -8403.1862 -8489.0787 -8489.0787 332.41299 332.41299 23757.946 23757.946 150.31161 150.31161 Loop time of 141.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.193 hours/ns, 7.087 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.56 | 140.56 | 140.56 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099669 | 0.099669 | 0.099669 | 0.0 | 0.07 Output | 0.00015314 | 0.00015314 | 0.00015314 | 0.0 | 0.00 Modify | 0.37293 | 0.37293 | 0.37293 | 0.0 | 0.26 Other | | 0.05918 | | | 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 = 333.705926553401, Press = -0.202154483292392 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 -8403.1862 -8403.1862 -8489.0787 -8489.0787 332.41299 332.41299 23757.946 23757.946 150.31161 150.31161 14000 -8401.3145 -8401.3145 -8487.3242 -8487.3242 332.8665 332.8665 23768.337 23768.337 -408.65752 -408.65752 Loop time of 139.999 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.889 hours/ns, 7.143 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 | 139.47 | 139.47 | 139.47 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098259 | 0.098259 | 0.098259 | 0.0 | 0.07 Output | 0.0001523 | 0.0001523 | 0.0001523 | 0.0 | 0.00 Modify | 0.36864 | 0.36864 | 0.36864 | 0.0 | 0.26 Other | | 0.0593 | | | 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 = 333.71689782766, Press = -2.13607593440808 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 -8401.3145 -8401.3145 -8487.3242 -8487.3242 332.8665 332.8665 23768.337 23768.337 -408.65752 -408.65752 15000 -8405.1461 -8405.1461 -8491.4518 -8491.4518 334.01192 334.01192 23757.946 23757.946 -249.04318 -249.04318 Loop time of 140.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.166 hours/ns, 7.092 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 | 140.47 | 140.47 | 140.47 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099977 | 0.099977 | 0.099977 | 0.0 | 0.07 Output | 0.00020772 | 0.00020772 | 0.00020772 | 0.0 | 0.00 Modify | 0.37172 | 0.37172 | 0.37172 | 0.0 | 0.26 Other | | 0.05911 | | | 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: 128068.0 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.967822900402, Press = 2.6203067793989 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 -8405.1461 -8405.1461 -8491.4518 -8491.4518 334.01192 334.01192 23757.946 23757.946 -249.04318 -249.04318 16000 -8401.6504 -8401.6504 -8487.7091 -8487.7091 333.05616 333.05616 23741.718 23741.718 1457.9351 1457.9351 Loop time of 140.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.940 hours/ns, 7.134 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 | 139.66 | 139.66 | 139.66 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097577 | 0.097577 | 0.097577 | 0.0 | 0.07 Output | 0.00015275 | 0.00015275 | 0.00015275 | 0.0 | 0.00 Modify | 0.36582 | 0.36582 | 0.36582 | 0.0 | 0.26 Other | | 0.05918 | | | 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 = 333.939855617918, Press = 0.815322800354333 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 -8401.6504 -8401.6504 -8487.7091 -8487.7091 333.05616 333.05616 23741.718 23741.718 1457.9351 1457.9351 17000 -8403.8614 -8403.8614 -8490.0612 -8490.0612 333.60214 333.60214 23758.565 23758.565 -207.92046 -207.92046 Loop time of 140.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.076 hours/ns, 7.109 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 | 140.14 | 140.14 | 140.14 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099396 | 0.099396 | 0.099396 | 0.0 | 0.07 Output | 0.00015678 | 0.00015678 | 0.00015678 | 0.0 | 0.00 Modify | 0.37157 | 0.37157 | 0.37157 | 0.0 | 0.26 Other | | 0.05953 | | | 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: 128090.0 ave 128090 max 128090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128090 Ave neighs/atom = 64.045000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.804897640197, Press = -5.35978951304132 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 -8403.8614 -8403.8614 -8490.0612 -8490.0612 333.60214 333.60214 23758.565 23758.565 -207.92046 -207.92046 18000 -8402.9659 -8402.9659 -8489.4195 -8489.4195 334.58454 334.58454 23795.525 23795.525 -2532.7402 -2532.7402 Loop time of 140.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.159 hours/ns, 7.094 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 | 140.44 | 140.44 | 140.44 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099398 | 0.099398 | 0.099398 | 0.0 | 0.07 Output | 0.00020082 | 0.00020082 | 0.00020082 | 0.0 | 0.00 Modify | 0.37377 | 0.37377 | 0.37377 | 0.0 | 0.27 Other | | 0.05956 | | | 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: 128094.0 ave 128094 max 128094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128094 Ave neighs/atom = 64.047000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.821741263988, Press = -2.3903492180659 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 -8402.9659 -8402.9659 -8489.4195 -8489.4195 334.58454 334.58454 23795.525 23795.525 -2532.7402 -2532.7402 19000 -8403.8715 -8403.8715 -8491.5795 -8491.5795 339.43933 339.43933 23752.761 23752.761 94.661343 94.661343 Loop time of 141.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.182 hours/ns, 7.089 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 | 140.53 | 140.53 | 140.53 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099245 | 0.099245 | 0.099245 | 0.0 | 0.07 Output | 0.00015382 | 0.00015382 | 0.00015382 | 0.0 | 0.00 Modify | 0.37166 | 0.37166 | 0.37166 | 0.0 | 0.26 Other | | 0.05957 | | | 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 = 333.756894740708, Press = 5.61891095082379 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 -8403.8715 -8403.8715 -8491.5795 -8491.5795 339.43933 339.43933 23752.761 23752.761 94.661343 94.661343 20000 -8402.0601 -8402.0601 -8489.4669 -8489.4669 338.27325 338.27325 23729.722 23729.722 2047.6192 2047.6192 Loop time of 140.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.148 hours/ns, 7.096 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 | 140.41 | 140.41 | 140.41 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098324 | 0.098324 | 0.098324 | 0.0 | 0.07 Output | 0.0001575 | 0.0001575 | 0.0001575 | 0.0 | 0.00 Modify | 0.36904 | 0.36904 | 0.36904 | 0.0 | 0.26 Other | | 0.05946 | | | 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 = 333.776201098312, Press = -1.77327056434088 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 -8402.0601 -8402.0601 -8489.4669 -8489.4669 338.27325 338.27325 23729.722 23729.722 2047.6192 2047.6192 21000 -8402.9253 -8402.9253 -8490.129 -8490.129 337.48742 337.48742 23771.448 23771.448 -1042.8016 -1042.8016 Loop time of 141.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.610 ns/day, 39.336 hours/ns, 7.062 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 | 141.08 | 141.08 | 141.08 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099749 | 0.099749 | 0.099749 | 0.0 | 0.07 Output | 0.00015472 | 0.00015472 | 0.00015472 | 0.0 | 0.00 Modify | 0.37463 | 0.37463 | 0.37463 | 0.0 | 0.26 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: 128086.0 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.778585860037, Press = -1.29994833348565 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 -8402.9253 -8402.9253 -8490.129 -8490.129 337.48742 337.48742 23771.448 23771.448 -1042.8016 -1042.8016 22000 -8404.8485 -8404.8485 -8491.6766 -8491.6766 336.03353 336.03353 23763.177 23763.177 -681.04182 -681.04182 Loop time of 141.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.611 ns/day, 39.295 hours/ns, 7.069 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 | 140.93 | 140.93 | 140.93 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099856 | 0.099856 | 0.099856 | 0.0 | 0.07 Output | 0.00015387 | 0.00015387 | 0.00015387 | 0.0 | 0.00 Modify | 0.37707 | 0.37707 | 0.37707 | 0.0 | 0.27 Other | | 0.0594 | | | 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: 128048.0 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.937587937151, Press = 0.58286774722191 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 -8404.8485 -8404.8485 -8491.6766 -8491.6766 336.03353 336.03353 23763.177 23763.177 -681.04182 -681.04182 23000 -8400.5808 -8400.5808 -8488.5192 -8488.5192 340.33047 340.33047 23753.185 23753.185 539.42767 539.42767 Loop time of 141.152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.209 hours/ns, 7.085 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 | 140.62 | 140.62 | 140.62 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099213 | 0.099213 | 0.099213 | 0.0 | 0.07 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.37245 | 0.37245 | 0.37245 | 0.0 | 0.26 Other | | 0.05959 | | | 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: 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 = 333.940712773572, Press = 0.764992462307459 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 -8400.5808 -8400.5808 -8488.5192 -8488.5192 340.33047 340.33047 23753.185 23753.185 539.42767 539.42767 24000 -8406.7643 -8406.7643 -8492.2371 -8492.2371 330.78862 330.78862 23735.286 23735.286 1095.506 1095.506 Loop time of 140.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.930 hours/ns, 7.135 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 | 139.62 | 139.62 | 139.62 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098812 | 0.098812 | 0.098812 | 0.0 | 0.07 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.36666 | 0.36666 | 0.36666 | 0.0 | 0.26 Other | | 0.05896 | | | 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 = 333.924047037863, Press = -5.130903921136 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 -8406.7643 -8406.7643 -8492.2371 -8492.2371 330.78862 330.78862 23735.286 23735.286 1095.506 1095.506 25000 -8401.9169 -8401.9169 -8488.8355 -8488.8355 336.38406 336.38406 23810.858 23810.858 -3633.2069 -3633.2069 Loop time of 141.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.611 ns/day, 39.269 hours/ns, 7.074 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 | 140.84 | 140.84 | 140.84 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099328 | 0.099328 | 0.099328 | 0.0 | 0.07 Output | 0.00015466 | 0.00015466 | 0.00015466 | 0.0 | 0.00 Modify | 0.3734 | 0.3734 | 0.3734 | 0.0 | 0.26 Other | | 0.05913 | | | 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: 128094.0 ave 128094 max 128094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128094 Ave neighs/atom = 64.047000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.884654614423, Press = -1.12157408771868 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 -8401.9169 -8401.9169 -8488.8355 -8488.8355 336.38406 336.38406 23810.858 23810.858 -3633.2069 -3633.2069 26000 -8409.2433 -8409.2433 -8491.9105 -8491.9105 319.93041 319.93041 23741.895 23741.895 560.4695 560.4695 Loop time of 141.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.201 hours/ns, 7.086 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 | 140.59 | 140.59 | 140.59 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099434 | 0.099434 | 0.099434 | 0.0 | 0.07 Output | 0.00015343 | 0.00015343 | 0.00015343 | 0.0 | 0.00 Modify | 0.3721 | 0.3721 | 0.3721 | 0.0 | 0.26 Other | | 0.05937 | | | 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 = 333.770205084721, Press = 3.17965015255712 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 -8409.2433 -8409.2433 -8491.9105 -8491.9105 319.93041 319.93041 23741.895 23741.895 560.4695 560.4695 27000 -8403.8001 -8403.8001 -8490.0673 -8490.0673 333.863 333.863 23729.205 23729.205 2055.4426 2055.4426 Loop time of 139.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.618 ns/day, 38.865 hours/ns, 7.147 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 | 139.37 | 139.37 | 139.37 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09939 | 0.09939 | 0.09939 | 0.0 | 0.07 Output | 0.00015203 | 0.00015203 | 0.00015203 | 0.0 | 0.00 Modify | 0.38245 | 0.38245 | 0.38245 | 0.0 | 0.27 Other | | 0.0591 | | | 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: 128086.0 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636958385698, Press = -0.731153025542627 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 -8403.8001 -8403.8001 -8490.0673 -8490.0673 333.863 333.863 23729.205 23729.205 2055.4426 2055.4426 28000 -8404.0998 -8404.0998 -8488.7143 -8488.7143 327.4669 327.4669 23767.206 23767.206 -540.94621 -540.94621 Loop time of 140.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.941 hours/ns, 7.133 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 | 139.66 | 139.66 | 139.66 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098469 | 0.098469 | 0.098469 | 0.0 | 0.07 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.36762 | 0.36762 | 0.36762 | 0.0 | 0.26 Other | | 0.0596 | | | 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: 128082.0 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.630697453059, Press = -1.63319400653288 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 -8404.0998 -8404.0998 -8488.7143 -8488.7143 327.4669 327.4669 23767.206 23767.206 -540.94621 -540.94621 29000 -8404.7921 -8404.7921 -8491.2046 -8491.2046 334.42521 334.42521 23758.427 23758.427 -286.07665 -286.07665 Loop time of 140.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.958 hours/ns, 7.130 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 | 139.72 | 139.72 | 139.72 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09913 | 0.09913 | 0.09913 | 0.0 | 0.07 Output | 0.00015568 | 0.00015568 | 0.00015568 | 0.0 | 0.00 Modify | 0.36924 | 0.36924 | 0.36924 | 0.0 | 0.26 Other | | 0.05882 | | | 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: 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 = 333.66632144633, Press = 0.115069243778446 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 -8404.7921 -8404.7921 -8491.2046 -8491.2046 334.42521 334.42521 23758.427 23758.427 -286.07665 -286.07665 30000 -8408.439 -8408.439 -8492.068 -8492.068 323.65273 323.65273 23746.84 23746.84 308.1285 308.1285 Loop time of 140.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.114 hours/ns, 7.102 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 | 140.28 | 140.28 | 140.28 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099095 | 0.099095 | 0.099095 | 0.0 | 0.07 Output | 0.00038582 | 0.00038582 | 0.00038582 | 0.0 | 0.00 Modify | 0.37321 | 0.37321 | 0.37321 | 0.0 | 0.27 Other | | 0.05931 | | | 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: 128082.0 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658936959355, Press = -0.588599895637731 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 -8408.439 -8408.439 -8492.068 -8492.068 323.65273 323.65273 23746.84 23746.84 308.1285 308.1285 31000 -8403.3693 -8403.3693 -8490.4485 -8490.4485 337.00559 337.00559 23755.072 23755.072 -19.056636 -19.056636 Loop time of 142.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.696 hours/ns, 6.998 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 | 142.36 | 142.36 | 142.36 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.07 Output | 0.0001501 | 0.0001501 | 0.0001501 | 0.0 | 0.00 Modify | 0.38159 | 0.38159 | 0.38159 | 0.0 | 0.27 Other | | 0.06035 | | | 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 = 333.51324343318, Press = -0.534006472105595 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 -8403.3693 -8403.3693 -8490.4485 -8490.4485 337.00559 337.00559 23755.072 23755.072 -19.056636 -19.056636 32000 -8403.5421 -8403.5421 -8489.5568 -8489.5568 332.88546 332.88546 23754.418 23754.418 122.55357 122.55357 Loop time of 140.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.890 hours/ns, 7.143 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 | 139.47 | 139.47 | 139.47 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098777 | 0.098777 | 0.098777 | 0.0 | 0.07 Output | 0.00015603 | 0.00015603 | 0.00015603 | 0.0 | 0.00 Modify | 0.36941 | 0.36941 | 0.36941 | 0.0 | 0.26 Other | | 0.0597 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 333.551306950233, Press = -0.881687603649235 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 -8403.5421 -8403.5421 -8489.5568 -8489.5568 332.88546 332.88546 23754.418 23754.418 122.55357 122.55357 33000 -8404.3565 -8404.3565 -8489.6716 -8489.6716 330.17822 330.17822 23765.622 23765.622 -530.73037 -530.73037 Loop time of 142.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.534 hours/ns, 7.026 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 | 141.78 | 141.78 | 141.78 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 0.07 Output | 0.00015472 | 0.00015472 | 0.00015472 | 0.0 | 0.00 Modify | 0.37981 | 0.37981 | 0.37981 | 0.0 | 0.27 Other | | 0.0598 | | | 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 = 333.486560387971, Press = -0.61702021900363 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 -8404.3565 -8404.3565 -8489.6716 -8489.6716 330.17822 330.17822 23765.622 23765.622 -530.73037 -530.73037 34000 -8407.0579 -8407.0579 -8491.5459 -8491.5459 326.97747 326.97747 23746.722 23746.722 479.61551 479.61551 Loop time of 142.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.630 hours/ns, 7.009 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 | 142.13 | 142.13 | 142.13 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099871 | 0.099871 | 0.099871 | 0.0 | 0.07 Output | 0.00015638 | 0.00015638 | 0.00015638 | 0.0 | 0.00 Modify | 0.37767 | 0.37767 | 0.37767 | 0.0 | 0.26 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: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 333.43274491659, Press = 0.0823007431245347 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 -8407.0579 -8407.0579 -8491.5459 -8491.5459 326.97747 326.97747 23746.722 23746.722 479.61551 479.61551 35000 -8406.0705 -8406.0705 -8490.519 -8490.519 326.82438 326.82438 23731.637 23731.637 1712.5849 1712.5849 Loop time of 141.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.611 ns/day, 39.312 hours/ns, 7.066 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 | 140.99 | 140.99 | 140.99 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099736 | 0.099736 | 0.099736 | 0.0 | 0.07 Output | 0.00019249 | 0.00019249 | 0.00019249 | 0.0 | 0.00 Modify | 0.375 | 0.375 | 0.375 | 0.0 | 0.26 Other | | 0.05967 | | | 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: 128038.0 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351925375607, Press = -1.37631945617199 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 -8406.0705 -8406.0705 -8490.519 -8490.519 326.82438 326.82438 23731.637 23731.637 1712.5849 1712.5849 36000 -8406.0021 -8406.0021 -8490.2824 -8490.2824 326.1733 326.1733 23789.49 23789.49 -2363.4893 -2363.4893 Loop time of 141.596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.610 ns/day, 39.332 hours/ns, 7.062 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 | 141.06 | 141.06 | 141.06 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099442 | 0.099442 | 0.099442 | 0.0 | 0.07 Output | 0.00021364 | 0.00021364 | 0.00021364 | 0.0 | 0.00 Modify | 0.3758 | 0.3758 | 0.3758 | 0.0 | 0.27 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: 128048.0 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36148843031, Press = -2.00291014013276 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 -8406.0021 -8406.0021 -8490.2824 -8490.2824 326.1733 326.1733 23789.49 23789.49 -2363.4893 -2363.4893 37000 -8401.6834 -8401.6834 -8487.0307 -8487.0307 330.30309 330.30309 23762.056 23762.056 181.61322 181.61322 Loop time of 140.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.615 ns/day, 39.007 hours/ns, 7.121 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 | 139.9 | 139.9 | 139.9 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098747 | 0.098747 | 0.098747 | 0.0 | 0.07 Output | 0.00015314 | 0.00015314 | 0.00015314 | 0.0 | 0.00 Modify | 0.37058 | 0.37058 | 0.37058 | 0.0 | 0.26 Other | | 0.05976 | | | 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: 0.00000x 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038.0 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928999200886, Press = 0.879608498519717 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 -8414.3298 -8414.3298 -8494.3702 -8494.3702 309.76458 309.76458 23783.999 23783.999 -2927.8521 -2927.8521 38000 -8417.3697 -8417.3697 -8496.4442 -8496.4442 306.02658 306.02658 23764.164 23764.164 -1981.3735 -1981.3735 Loop time of 139.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.618 ns/day, 38.819 hours/ns, 7.156 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 | 139.22 | 139.22 | 139.22 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099678 | 0.099678 | 0.099678 | 0.0 | 0.07 Output | 0.00015099 | 0.00015099 | 0.00015099 | 0.0 | 0.00 Modify | 0.3691 | 0.3691 | 0.3691 | 0.0 | 0.26 Other | | 0.05936 | | | 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 = 312.928999485278, Press = 2.69260321746411 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 -8417.3697 -8417.3697 -8496.4442 -8496.4442 306.02658 306.02658 23764.164 23764.164 -1981.3735 -1981.3735 39000 -8413.1707 -8413.1707 -8494.165 -8494.165 313.4562 313.4562 23755.675 23755.675 -809.67059 -809.67059 Loop time of 140.181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.616 ns/day, 38.939 hours/ns, 7.134 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 | 139.65 | 139.65 | 139.65 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098941 | 0.098941 | 0.098941 | 0.0 | 0.07 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.36769 | 0.36769 | 0.36769 | 0.0 | 0.26 Other | | 0.05953 | | | 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: 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 = 312.931573232838, Press = 2.75748321814711 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 -8413.1707 -8413.1707 -8494.165 -8494.165 313.4562 313.4562 23755.675 23755.675 -809.67059 -809.67059 40000 -8420.4605 -8420.4605 -8498.7322 -8498.7322 302.91947 302.91947 23722.857 23722.857 455.80274 455.80274 Loop time of 140.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.115 hours/ns, 7.102 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 | 140.28 | 140.28 | 140.28 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099751 | 0.099751 | 0.099751 | 0.0 | 0.07 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.3709 | 0.3709 | 0.3709 | 0.0 | 0.26 Other | | 0.06045 | | | 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 = 312.900565003463, Press = 1.69042603368084 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 -8420.4605 -8420.4605 -8498.7322 -8498.7322 302.91947 302.91947 23722.857 23722.857 455.80274 455.80274 41000 -8414.545 -8414.545 -8495.6555 -8495.6555 313.90617 313.90617 23728.372 23728.372 780.53923 780.53923 Loop time of 142.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.608 ns/day, 39.491 hours/ns, 7.034 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 | 141.63 | 141.63 | 141.63 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09977 | 0.09977 | 0.09977 | 0.0 | 0.07 Output | 0.00015448 | 0.00015448 | 0.00015448 | 0.0 | 0.00 Modify | 0.37745 | 0.37745 | 0.37745 | 0.0 | 0.27 Other | | 0.06014 | | | 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 140.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.615 ns/day, 39.008 hours/ns, 7.121 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 | 139.9 | 139.9 | 139.9 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099444 | 0.099444 | 0.099444 | 0.0 | 0.07 Output | 0.0001539 | 0.0001539 | 0.0001539 | 0.0 | 0.00 Modify | 0.37092 | 0.37092 | 0.37092 | 0.0 | 0.26 Other | | 0.06017 | | | 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 140.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.903 hours/ns, 7.140 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 | 139.52 | 139.52 | 139.52 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099452 | 0.099452 | 0.099452 | 0.0 | 0.07 Output | 0.0001544 | 0.0001544 | 0.0001544 | 0.0 | 0.00 Modify | 0.36831 | 0.36831 | 0.36831 | 0.0 | 0.26 Other | | 0.05936 | | | 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 141.157 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.210 hours/ns, 7.084 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 | 140.63 | 140.63 | 140.63 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099128 | 0.099128 | 0.099128 | 0.0 | 0.07 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.37161 | 0.37161 | 0.37161 | 0.0 | 0.26 Other | | 0.05993 | | | 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 etal 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 139.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.618 ns/day, 38.856 hours/ns, 7.149 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 | 139.35 | 139.35 | 139.35 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0994 | 0.0994 | 0.0994 | 0.0 | 0.07 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.37359 | 0.37359 | 0.37359 | 0.0 | 0.27 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: 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 138.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.494 hours/ns, 7.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.05 | 138.05 | 138.05 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097562 | 0.097562 | 0.097562 | 0.0 | 0.07 Output | 0.00015678 | 0.00015678 | 0.00015678 | 0.0 | 0.00 Modify | 0.36886 | 0.36886 | 0.36886 | 0.0 | 0.27 Other | | 0.061 | | | 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 139.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.618 ns/day, 38.810 hours/ns, 7.157 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 | 139.18 | 139.18 | 139.18 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098421 | 0.098421 | 0.098421 | 0.0 | 0.07 Output | 0.0001518 | 0.0001518 | 0.0001518 | 0.0 | 0.00 Modify | 0.37164 | 0.37164 | 0.37164 | 0.0 | 0.27 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: 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