LAMMPS (23 Jun 2022) 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 0 0) 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 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.000 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_063626065437_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 21.9536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.936 ns/day, 6.098 hours/ns, 45.551 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.873 | 21.873 | 21.873 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01516 | 0.01516 | 0.01516 | 0.0 | 0.07 Output | 0.00012601 | 0.00012601 | 0.00012601 | 0.0 | 0.00 Modify | 0.060084 | 0.060084 | 0.060084 | 0.0 | 0.27 Other | | 0.005501 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.6032 on 1 procs for 1000 steps with 2000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.645 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.523 | 24.523 | 24.523 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015008 | 0.015008 | 0.015008 | 0.0 | 0.06 Output | 6.1345e-05 | 6.1345e-05 | 6.1345e-05 | 0.0 | 0.00 Modify | 0.059656 | 0.059656 | 0.059656 | 0.0 | 0.24 Other | | 0.005349 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9894 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.942 hours/ns, 40.017 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.909 | 24.909 | 24.909 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 0.06 Output | 4.262e-05 | 4.262e-05 | 4.262e-05 | 0.0 | 0.00 Modify | 0.059595 | 0.059595 | 0.059595 | 0.0 | 0.24 Other | | 0.005337 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 25.0148 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.976 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.935 | 24.935 | 24.935 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 0.06 Output | 4.8922e-05 | 4.8922e-05 | 4.8922e-05 | 0.0 | 0.00 Modify | 0.059665 | 0.059665 | 0.059665 | 0.0 | 0.24 Other | | 0.005334 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 25.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.451 ns/day, 6.954 hours/ns, 39.946 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.954 | 24.954 | 24.954 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 0.06 Output | 4.7499e-05 | 4.7499e-05 | 4.7499e-05 | 0.0 | 0.00 Modify | 0.059824 | 0.059824 | 0.059824 | 0.0 | 0.24 Other | | 0.005347 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128104 ave 128104 max 128104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128104 Ave neighs/atom = 64.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.519343304406, Press = -163.30910107338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9094 on 1 procs for 1000 steps with 2000 atoms Performance: 3.469 ns/day, 6.919 hours/ns, 40.145 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.827 | 24.827 | 24.827 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 0.06 Output | 3.0708e-05 | 3.0708e-05 | 3.0708e-05 | 0.0 | 0.00 Modify | 0.061947 | 0.061947 | 0.061947 | 0.0 | 0.25 Other | | 0.005375 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.816616769413, Press = 17.2456376914134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9022 on 1 procs for 1000 steps with 2000 atoms Performance: 3.470 ns/day, 6.917 hours/ns, 40.157 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.82 | 24.82 | 24.82 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 0.06 Output | 4.0466e-05 | 4.0466e-05 | 4.0466e-05 | 0.0 | 0.00 Modify | 0.061905 | 0.061905 | 0.061905 | 0.0 | 0.25 Other | | 0.005368 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128064 ave 128064 max 128064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128064 Ave neighs/atom = 64.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.353624633672, Press = 21.1891568047268 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.8618 on 1 procs for 1000 steps with 2000 atoms Performance: 3.475 ns/day, 6.906 hours/ns, 40.222 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.78 | 24.78 | 24.78 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 0.06 Output | 3.4184e-05 | 3.4184e-05 | 3.4184e-05 | 0.0 | 0.00 Modify | 0.061894 | 0.061894 | 0.061894 | 0.0 | 0.25 Other | | 0.00535 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.332856434708, Press = -19.8604287089257 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9729 on 1 procs for 1000 steps with 2000 atoms Performance: 3.460 ns/day, 6.937 hours/ns, 40.043 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.891 | 24.891 | 24.891 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015051 | 0.015051 | 0.015051 | 0.0 | 0.06 Output | 3.8352e-05 | 3.8352e-05 | 3.8352e-05 | 0.0 | 0.00 Modify | 0.061873 | 0.061873 | 0.061873 | 0.0 | 0.25 Other | | 0.005385 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.016619063499, Press = -14.6797325497748 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9413 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.094 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.859 | 24.859 | 24.859 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015163 | 0.015163 | 0.015163 | 0.0 | 0.06 Output | 3.3873e-05 | 3.3873e-05 | 3.3873e-05 | 0.0 | 0.00 Modify | 0.061919 | 0.061919 | 0.061919 | 0.0 | 0.25 Other | | 0.005385 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.654269004303, Press = 9.76701005528376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9255 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.924 hours/ns, 40.120 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.843 | 24.843 | 24.843 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015026 | 0.015026 | 0.015026 | 0.0 | 0.06 Output | 3.8081e-05 | 3.8081e-05 | 3.8081e-05 | 0.0 | 0.00 Modify | 0.061897 | 0.061897 | 0.061897 | 0.0 | 0.25 Other | | 0.005361 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306428870802, Press = 3.16272366534148 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9917 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.942 hours/ns, 40.013 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.909 | 24.909 | 24.909 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015113 | 0.015113 | 0.015113 | 0.0 | 0.06 Output | 2.3584e-05 | 2.3584e-05 | 2.3584e-05 | 0.0 | 0.00 Modify | 0.061843 | 0.061843 | 0.061843 | 0.0 | 0.25 Other | | 0.005365 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292364577319, Press = -1.20824167957048 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9904 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.942 hours/ns, 40.015 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.908 | 24.908 | 24.908 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015055 | 0.015055 | 0.015055 | 0.0 | 0.06 Output | 4.9874e-05 | 4.9874e-05 | 4.9874e-05 | 0.0 | 0.00 Modify | 0.061809 | 0.061809 | 0.061809 | 0.0 | 0.25 Other | | 0.005376 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.705926553401, Press = -0.202154483292392 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9889 on 1 procs for 1000 steps with 2000 atoms Performance: 3.458 ns/day, 6.941 hours/ns, 40.018 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.906 | 24.906 | 24.906 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.06 Output | 0.0001189 | 0.0001189 | 0.0001189 | 0.0 | 0.00 Modify | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.25 Other | | 0.005398 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.71689782766, Press = -2.13607593440808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 25.0152 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.976 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.933 | 24.933 | 24.933 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 0.06 Output | 3.3533e-05 | 3.3533e-05 | 3.3533e-05 | 0.0 | 0.00 Modify | 0.061882 | 0.061882 | 0.061882 | 0.0 | 0.25 Other | | 0.005373 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128068 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.967822900402, Press = 2.6203067793989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9515 on 1 procs for 1000 steps with 2000 atoms Performance: 3.463 ns/day, 6.931 hours/ns, 40.078 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.869 | 24.869 | 24.869 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 0.06 Output | 2.3474e-05 | 2.3474e-05 | 2.3474e-05 | 0.0 | 0.00 Modify | 0.061882 | 0.061882 | 0.061882 | 0.0 | 0.25 Other | | 0.005393 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.939855617918, Press = 0.815322800354333 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.878 on 1 procs for 1000 steps with 2000 atoms Performance: 3.473 ns/day, 6.911 hours/ns, 40.196 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.796 | 24.796 | 24.796 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 0.06 Output | 3.1709e-05 | 3.1709e-05 | 3.1709e-05 | 0.0 | 0.00 Modify | 0.061836 | 0.061836 | 0.061836 | 0.0 | 0.25 Other | | 0.005373 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128090 ave 128090 max 128090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128090 Ave neighs/atom = 64.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.804897640197, Press = -5.35978951304132 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9533 on 1 procs for 1000 steps with 2000 atoms Performance: 3.462 ns/day, 6.931 hours/ns, 40.075 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.871 | 24.871 | 24.871 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.06 Output | 2.3384e-05 | 2.3384e-05 | 2.3384e-05 | 0.0 | 0.00 Modify | 0.06194 | 0.06194 | 0.06194 | 0.0 | 0.25 Other | | 0.005369 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128094 ave 128094 max 128094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128094 Ave neighs/atom = 64.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.821741263988, Press = -2.3903492180659 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9805 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.939 hours/ns, 40.031 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.898 | 24.898 | 24.898 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 0.06 Output | 3.4414e-05 | 3.4414e-05 | 3.4414e-05 | 0.0 | 0.00 Modify | 0.061859 | 0.061859 | 0.061859 | 0.0 | 0.25 Other | | 0.005398 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.756894740708, Press = 5.61891095082379 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 25.0252 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.951 hours/ns, 39.960 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.943 | 24.943 | 24.943 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 0.06 Output | 5.0855e-05 | 5.0855e-05 | 5.0855e-05 | 0.0 | 0.00 Modify | 0.061822 | 0.061822 | 0.061822 | 0.0 | 0.25 Other | | 0.005389 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.776201098312, Press = -1.77327056434088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9503 on 1 procs for 1000 steps with 2000 atoms Performance: 3.463 ns/day, 6.931 hours/ns, 40.080 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.868 | 24.868 | 24.868 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015135 | 0.015135 | 0.015135 | 0.0 | 0.06 Output | 3.5847e-05 | 3.5847e-05 | 3.5847e-05 | 0.0 | 0.00 Modify | 0.061954 | 0.061954 | 0.061954 | 0.0 | 0.25 Other | | 0.005365 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.778585860037, Press = -1.29994833348565 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.460 ns/day, 6.936 hours/ns, 40.051 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.886 | 24.886 | 24.886 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015002 | 0.015002 | 0.015002 | 0.0 | 0.06 Output | 3.4435e-05 | 3.4435e-05 | 3.4435e-05 | 0.0 | 0.00 Modify | 0.061818 | 0.061818 | 0.061818 | 0.0 | 0.25 Other | | 0.005384 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.937587937151, Press = 0.58286774722191 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9201 on 1 procs for 1000 steps with 2000 atoms Performance: 3.467 ns/day, 6.922 hours/ns, 40.128 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.838 | 24.838 | 24.838 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 0.06 Output | 3.4645e-05 | 3.4645e-05 | 3.4645e-05 | 0.0 | 0.00 Modify | 0.061933 | 0.061933 | 0.061933 | 0.0 | 0.25 Other | | 0.00539 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.940712773572, Press = 0.764992462307459 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 25.0164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.949 hours/ns, 39.974 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.934 | 24.934 | 24.934 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.06 Output | 2.4185e-05 | 2.4185e-05 | 2.4185e-05 | 0.0 | 0.00 Modify | 0.061863 | 0.061863 | 0.061863 | 0.0 | 0.25 Other | | 0.005365 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.924047037863, Press = -5.130903921136 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.985 on 1 procs for 1000 steps with 2000 atoms Performance: 3.458 ns/day, 6.940 hours/ns, 40.024 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.903 | 24.903 | 24.903 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015041 | 0.015041 | 0.015041 | 0.0 | 0.06 Output | 3.3653e-05 | 3.3653e-05 | 3.3653e-05 | 0.0 | 0.00 Modify | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.25 Other | | 0.005372 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128094 ave 128094 max 128094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128094 Ave neighs/atom = 64.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.884654614423, Press = -1.12157408771868 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.457 ns/day, 6.943 hours/ns, 40.007 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.913 | 24.913 | 24.913 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 0.06 Output | 3.7039e-05 | 3.7039e-05 | 3.7039e-05 | 0.0 | 0.00 Modify | 0.061945 | 0.061945 | 0.061945 | 0.0 | 0.25 Other | | 0.005394 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.770205084721, Press = 3.17965015255712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.8573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.230 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.775 | 24.775 | 24.775 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015142 | 0.015142 | 0.015142 | 0.0 | 0.06 Output | 3.3423e-05 | 3.3423e-05 | 3.3423e-05 | 0.0 | 0.00 Modify | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.25 Other | | 0.005396 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.636958385698, Press = -0.731153025542627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.468 ns/day, 6.920 hours/ns, 40.140 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.831 | 24.831 | 24.831 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 0.06 Output | 3.8812e-05 | 3.8812e-05 | 3.8812e-05 | 0.0 | 0.00 Modify | 0.061817 | 0.061817 | 0.061817 | 0.0 | 0.25 Other | | 0.005368 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.630697453059, Press = -1.63319400653288 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 25.0362 on 1 procs for 1000 steps with 2000 atoms Performance: 3.451 ns/day, 6.955 hours/ns, 39.942 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.954 | 24.954 | 24.954 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.06 Output | 3.2601e-05 | 3.2601e-05 | 3.2601e-05 | 0.0 | 0.00 Modify | 0.06179 | 0.06179 | 0.06179 | 0.0 | 0.25 Other | | 0.005377 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.66632144633, Press = 0.115069243778446 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9312 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.110 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.849 | 24.849 | 24.849 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 0.06 Output | 2.3133e-05 | 2.3133e-05 | 2.3133e-05 | 0.0 | 0.00 Modify | 0.061762 | 0.061762 | 0.061762 | 0.0 | 0.25 Other | | 0.005375 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658936959355, Press = -0.588599895637731 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9285 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.115 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.846 | 24.846 | 24.846 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015069 | 0.015069 | 0.015069 | 0.0 | 0.06 Output | 3.5056e-05 | 3.5056e-05 | 3.5056e-05 | 0.0 | 0.00 Modify | 0.061889 | 0.061889 | 0.061889 | 0.0 | 0.25 Other | | 0.005373 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.51324343318, Press = -0.534006472105595 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9127 on 1 procs for 1000 steps with 2000 atoms Performance: 3.468 ns/day, 6.920 hours/ns, 40.140 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.83 | 24.83 | 24.83 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 0.06 Output | 4.6136e-05 | 4.6136e-05 | 4.6136e-05 | 0.0 | 0.00 Modify | 0.061918 | 0.061918 | 0.061918 | 0.0 | 0.25 Other | | 0.005402 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128060 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.551306950233, Press = -0.881687603649235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9305 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.111 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.848 | 24.848 | 24.848 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015001 | 0.015001 | 0.015001 | 0.0 | 0.06 Output | 3.5536e-05 | 3.5536e-05 | 3.5536e-05 | 0.0 | 0.00 Modify | 0.061774 | 0.061774 | 0.061774 | 0.0 | 0.25 Other | | 0.005396 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128078 ave 128078 max 128078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128078 Ave neighs/atom = 64.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.486560387971, Press = -0.61702021900363 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.8866 on 1 procs for 1000 steps with 2000 atoms Performance: 3.472 ns/day, 6.913 hours/ns, 40.182 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.804 | 24.804 | 24.804 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 0.06 Output | 4.7268e-05 | 4.7268e-05 | 4.7268e-05 | 0.0 | 0.00 Modify | 0.06205 | 0.06205 | 0.06205 | 0.0 | 0.25 Other | | 0.005394 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43274491659, Press = 0.0823007431245347 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9808 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.939 hours/ns, 40.031 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.898 | 24.898 | 24.898 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015095 | 0.015095 | 0.015095 | 0.0 | 0.06 Output | 2.3835e-05 | 2.3835e-05 | 2.3835e-05 | 0.0 | 0.00 Modify | 0.062035 | 0.062035 | 0.062035 | 0.0 | 0.25 Other | | 0.005385 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.351925375607, Press = -1.37631945617199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9527 on 1 procs for 1000 steps with 2000 atoms Performance: 3.463 ns/day, 6.931 hours/ns, 40.076 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.87 | 24.87 | 24.87 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 0.06 Output | 2.3504e-05 | 2.3504e-05 | 2.3504e-05 | 0.0 | 0.00 Modify | 0.062049 | 0.062049 | 0.062049 | 0.0 | 0.25 Other | | 0.00537 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36148843031, Press = -2.00291014013276 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.9419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.093 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.859 | 24.859 | 24.859 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 0.06 Output | 3.4695e-05 | 3.4695e-05 | 3.4695e-05 | 0.0 | 0.00 Modify | 0.061894 | 0.061894 | 0.061894 | 0.0 | 0.25 Other | | 0.00539 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.394108951056, Press = 2.45274826301756 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -8401.6834 -8401.6834 -8487.0307 -8487.0307 330.30309 330.30309 23762.056 23762.056 181.61322 181.61322 38000 -8406.1785 -8406.1785 -8490.9463 -8490.9463 328.06029 328.06029 23714.297 23714.297 2792.8437 2792.8437 Loop time of 24.981 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.939 hours/ns, 40.030 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.899 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 0.06 Output | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 | 0.0 | 0.00 Modify | 0.061619 | 0.061619 | 0.061619 | 0.0 | 0.25 Other | | 0.005162 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928999485278, Press = 2.69260321746411 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.7931 on 1 procs for 1000 steps with 2000 atoms Performance: 3.485 ns/day, 6.887 hours/ns, 40.334 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.711 | 24.711 | 24.711 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 0.06 Output | 2.2121e-05 | 2.2121e-05 | 2.2121e-05 | 0.0 | 0.00 Modify | 0.061671 | 0.061671 | 0.061671 | 0.0 | 0.25 Other | | 0.005163 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931573232838, Press = 2.75748321814711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.8269 on 1 procs for 1000 steps with 2000 atoms Performance: 3.480 ns/day, 6.896 hours/ns, 40.279 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.745 | 24.745 | 24.745 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 0.06 Output | 3.2141e-05 | 3.2141e-05 | 3.2141e-05 | 0.0 | 0.00 Modify | 0.061561 | 0.061561 | 0.061561 | 0.0 | 0.25 Other | | 0.00516 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.900565003463, Press = 1.69042603368084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.8344 on 1 procs for 1000 steps with 2000 atoms Performance: 3.479 ns/day, 6.898 hours/ns, 40.267 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.753 | 24.753 | 24.753 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 0.06 Output | 2.1811e-05 | 2.1811e-05 | 2.1811e-05 | 0.0 | 0.00 Modify | 0.061532 | 0.061532 | 0.061532 | 0.0 | 0.25 Other | | 0.005161 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853390870886, Press = 1.06987834065432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.8101 on 1 procs for 1000 steps with 2000 atoms Performance: 3.482 ns/day, 6.892 hours/ns, 40.306 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.728 | 24.728 | 24.728 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 0.06 Output | 2.7953e-05 | 2.7953e-05 | 2.7953e-05 | 0.0 | 0.00 Modify | 0.061846 | 0.061846 | 0.061846 | 0.0 | 0.25 Other | | 0.005169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909822019891, Press = 0.380448205450326 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.7908 on 1 procs for 1000 steps with 2000 atoms Performance: 3.485 ns/day, 6.886 hours/ns, 40.338 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.709 | 24.709 | 24.709 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014793 | 0.014793 | 0.014793 | 0.0 | 0.06 Output | 2.2382e-05 | 2.2382e-05 | 2.2382e-05 | 0.0 | 0.00 Modify | 0.061455 | 0.061455 | 0.061455 | 0.0 | 0.25 Other | | 0.005133 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925759870893, Press = -0.485188724216008 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.8841 on 1 procs for 1000 steps with 2000 atoms Performance: 3.472 ns/day, 6.912 hours/ns, 40.186 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.803 | 24.803 | 24.803 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 0.06 Output | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 | 0.0 | 0.00 Modify | 0.061611 | 0.061611 | 0.061611 | 0.0 | 0.25 Other | | 0.005139 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.016537968951, Press = -1.03175757585044 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 -8414.6689 -8495.3845 -8495.3845 312.3775 312.3775 23752.53 23752.53 -1035.5187 -1035.5187 45000 -8412.0967 -8412.0967 -8493.5473 -8493.5473 315.22229 315.22229 23767.281 23767.281 -1536.5704 -1536.5704 Loop time of 24.9259 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.924 hours/ns, 40.119 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.405 | 24.405 | 24.405 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.06 Output | 3.0737e-05 | 3.0737e-05 | 3.0737e-05 | 0.0 | 0.00 Modify | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.25 Other | | 0.005419 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979132086461, Press = -1.47008833025682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.5987 on 1 procs for 1000 steps with 2000 atoms Performance: 3.512 ns/day, 6.833 hours/ns, 40.653 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.517 | 24.517 | 24.517 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014957 | 0.014957 | 0.014957 | 0.0 | 0.06 Output | 2.2061e-05 | 2.2061e-05 | 2.2061e-05 | 0.0 | 0.00 Modify | 0.061619 | 0.061619 | 0.061619 | 0.0 | 0.25 Other | | 0.005405 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989843012234, Press = 1.01809572015755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule 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 24.5483 on 1 procs for 1000 steps with 2000 atoms Performance: 3.520 ns/day, 6.819 hours/ns, 40.736 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.466 | 24.466 | 24.466 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015006 | 0.015006 | 0.015006 | 0.0 | 0.06 Output | 2.8253e-05 | 2.8253e-05 | 2.8253e-05 | 0.0 | 0.00 Modify | 0.061714 | 0.061714 | 0.061714 | 0.0 | 0.25 Other | | 0.005382 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021 Neighbor list builds = 0 Dangerous builds = 0 23704.5932174504 LAMMPS calculation completed