LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 121268.813318623 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_325675357262_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8018.8057 -8018.8057 -8160 -8160 273.15 273.15 121268.81 121268.81 1243.6198 1243.6198 1000 -7857.4259 -7857.4259 -8009.3237 -8009.3237 293.85647 293.85647 123984.96 123984.96 604.05811 604.05811 Loop time of 341.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.253 ns/day, 94.750 hours/ns, 2.932 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 | 340.12 | 340.12 | 340.12 | 0.0 | 99.71 Neigh | 0.092977 | 0.092977 | 0.092977 | 0.0 | 0.03 Comm | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.04 Output | 0.0002242 | 0.0002242 | 0.0002242 | 0.0 | 0.00 Modify | 0.64722 | 0.64722 | 0.64722 | 0.0 | 0.19 Other | | 0.09365 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282828.0 ave 282828 max 282828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282828 Ave neighs/atom = 70.707000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7857.4259 -7857.4259 -8009.3237 -8009.3237 293.85647 293.85647 123984.96 123984.96 604.05811 604.05811 2000 -7869.1069 -7869.1069 -8011.1391 -8011.1391 274.77097 274.77097 124209.28 124209.28 -300.50729 -300.50729 Loop time of 333.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.521 hours/ns, 3.002 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 | 332.05 | 332.05 | 332.05 | 0.0 | 99.69 Neigh | 0.14121 | 0.14121 | 0.14121 | 0.0 | 0.04 Comm | 0.15183 | 0.15183 | 0.15183 | 0.0 | 0.05 Output | 0.00021506 | 0.00021506 | 0.00021506 | 0.0 | 0.00 Modify | 0.63847 | 0.63847 | 0.63847 | 0.0 | 0.19 Other | | 0.09257 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283762.0 ave 283762 max 283762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283762 Ave neighs/atom = 70.940500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7869.1069 -7869.1069 -8011.1391 -8011.1391 274.77097 274.77097 124209.28 124209.28 -300.50729 -300.50729 3000 -7863.2568 -7863.2568 -8006.4295 -8006.4295 276.97737 276.97737 124240.43 124240.43 -39.614926 -39.614926 Loop time of 333.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.259 ns/day, 92.542 hours/ns, 3.002 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 | 332.13 | 332.13 | 332.13 | 0.0 | 99.69 Neigh | 0.14068 | 0.14068 | 0.14068 | 0.0 | 0.04 Comm | 0.15081 | 0.15081 | 0.15081 | 0.0 | 0.05 Output | 0.00021507 | 0.00021507 | 0.00021507 | 0.0 | 0.00 Modify | 0.63943 | 0.63943 | 0.63943 | 0.0 | 0.19 Other | | 0.09328 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282864.0 ave 282864 max 282864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282864 Ave neighs/atom = 70.716000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7863.2568 -7863.2568 -8006.4295 -8006.4295 276.97737 276.97737 124240.43 124240.43 -39.614926 -39.614926 4000 -7871.5052 -7871.5052 -8009.3376 -8009.3376 266.64607 266.64607 124248.68 124248.68 -312.75523 -312.75523 Loop time of 362.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.621 hours/ns, 2.761 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 | 361.1 | 361.1 | 361.1 | 0.0 | 99.69 Neigh | 0.15002 | 0.15002 | 0.15002 | 0.0 | 0.04 Comm | 0.16022 | 0.16022 | 0.16022 | 0.0 | 0.04 Output | 0.00025039 | 0.00025039 | 0.00025039 | 0.0 | 0.00 Modify | 0.72824 | 0.72824 | 0.72824 | 0.0 | 0.20 Other | | 0.1007 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284302.0 ave 284302 max 284302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284302 Ave neighs/atom = 71.075500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7871.5052 -7871.5052 -8009.3376 -8009.3376 266.64607 266.64607 124248.68 124248.68 -312.75523 -312.75523 5000 -7865.6234 -7865.6234 -8010.5206 -8010.5206 280.31354 280.31354 124155.9 124155.9 36.119105 36.119105 Loop time of 384.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 106.916 hours/ns, 2.598 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 | 383.66 | 383.66 | 383.66 | 0.0 | 99.68 Neigh | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.04 Comm | 0.16985 | 0.16985 | 0.16985 | 0.0 | 0.04 Output | 0.00022835 | 0.00022835 | 0.00022835 | 0.0 | 0.00 Modify | 0.80794 | 0.80794 | 0.80794 | 0.0 | 0.21 Other | | 0.1053 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283530.0 ave 283530 max 283530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283530 Ave neighs/atom = 70.882500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 280.731667932919, Press = -14.3689661753636 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7865.6234 -7865.6234 -8010.5206 -8010.5206 280.31354 280.31354 124155.9 124155.9 36.119105 36.119105 6000 -7875.5915 -7875.5915 -8015.1607 -8015.1607 270.00624 270.00624 124095.85 124095.85 -109.65163 -109.65163 Loop time of 347.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.546 hours/ns, 2.877 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 | 346.46 | 346.46 | 346.46 | 0.0 | 99.68 Neigh | 0.14082 | 0.14082 | 0.14082 | 0.0 | 0.04 Comm | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.05 Output | 0.00018071 | 0.00018071 | 0.00018071 | 0.0 | 0.00 Modify | 0.71501 | 0.71501 | 0.71501 | 0.0 | 0.21 Other | | 0.09628 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284316.0 ave 284316 max 284316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284316 Ave neighs/atom = 71.079000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.788725575037, Press = -3.99515067404208 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7875.5915 -7875.5915 -8015.1607 -8015.1607 270.00624 270.00624 124095.85 124095.85 -109.65163 -109.65163 7000 -7872.2821 -7872.2821 -8013.6428 -8013.6428 273.47201 273.47201 124051.31 124051.31 143.12652 143.12652 Loop time of 371.691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.247 hours/ns, 2.690 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 | 370.48 | 370.48 | 370.48 | 0.0 | 99.67 Neigh | 0.15465 | 0.15465 | 0.15465 | 0.0 | 0.04 Comm | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.04 Output | 0.00017614 | 0.00017614 | 0.00017614 | 0.0 | 0.00 Modify | 0.78869 | 0.78869 | 0.78869 | 0.0 | 0.21 Other | | 0.1006 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283542.0 ave 283542 max 283542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283542 Ave neighs/atom = 70.885500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.315804815552, Press = -1.10418069973404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7872.2821 -7872.2821 -8013.6428 -8013.6428 273.47201 273.47201 124051.31 124051.31 143.12652 143.12652 8000 -7871.8795 -7871.8795 -8011.5072 -8011.5072 270.11922 270.11922 124166.68 124166.68 -128.38326 -128.38326 Loop time of 372.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.485 hours/ns, 2.684 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 | 371.32 | 371.32 | 371.32 | 0.0 | 99.67 Neigh | 0.154 | 0.154 | 0.154 | 0.0 | 0.04 Comm | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.04 Output | 0.00027888 | 0.00027888 | 0.00027888 | 0.0 | 0.00 Modify | 0.79891 | 0.79891 | 0.79891 | 0.0 | 0.21 Other | | 0.1039 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284356.0 ave 284356 max 284356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284356 Ave neighs/atom = 71.089000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.298037810805, Press = -1.59773027224041 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7871.8795 -7871.8795 -8011.5072 -8011.5072 270.11922 270.11922 124166.68 124166.68 -128.38326 -128.38326 9000 -7876.2358 -7876.2358 -8013.734 -8013.734 265.99963 265.99963 124093.3 124093.3 -41.785752 -41.785752 Loop time of 370.349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 102.875 hours/ns, 2.700 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 | 369.16 | 369.16 | 369.16 | 0.0 | 99.68 Neigh | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.04 Comm | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.04 Output | 0.00022951 | 0.00022951 | 0.00022951 | 0.0 | 0.00 Modify | 0.77417 | 0.77417 | 0.77417 | 0.0 | 0.21 Other | | 0.1008 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284410.0 ave 284410 max 284410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284410 Ave neighs/atom = 71.102500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.120578641164, Press = 4.13334547886984 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7876.2358 -7876.2358 -8013.734 -8013.734 265.99963 265.99963 124093.3 124093.3 -41.785752 -41.785752 10000 -7871.1453 -7871.1453 -8013.4613 -8013.4613 275.31986 275.31986 124257.14 124257.14 -572.83913 -572.83913 Loop time of 385.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 106.984 hours/ns, 2.596 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 | 383.89 | 383.89 | 383.89 | 0.0 | 99.67 Neigh | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.04 Comm | 0.17023 | 0.17023 | 0.17023 | 0.0 | 0.04 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.82391 | 0.82391 | 0.82391 | 0.0 | 0.21 Other | | 0.105 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283390.0 ave 283390 max 283390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283390 Ave neighs/atom = 70.847500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.395784017446, Press = -2.55674068545993 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7871.1453 -7871.1453 -8013.4613 -8013.4613 275.31986 275.31986 124257.14 124257.14 -572.83913 -572.83913 11000 -7875.71 -7875.71 -8014.845 -8014.845 269.16612 269.16612 124023.62 124023.62 229.11589 229.11589 Loop time of 365.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.236 ns/day, 101.534 hours/ns, 2.736 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 | 364.34 | 364.34 | 364.34 | 0.0 | 99.68 Neigh | 0.14494 | 0.14494 | 0.14494 | 0.0 | 0.04 Comm | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.04 Output | 0.0001784 | 0.0001784 | 0.0001784 | 0.0 | 0.00 Modify | 0.77287 | 0.77287 | 0.77287 | 0.0 | 0.21 Other | | 0.1012 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284200.0 ave 284200 max 284200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284200 Ave neighs/atom = 71.050000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.331485216748, Press = -0.486710321945843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7875.71 -7875.71 -8014.845 -8014.845 269.16612 269.16612 124023.62 124023.62 229.11589 229.11589 12000 -7867.7542 -7867.7542 -8011.9926 -8011.9926 279.03887 279.03887 124185.47 124185.47 -192.22913 -192.22913 Loop time of 385.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.212 hours/ns, 2.591 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 | 384.69 | 384.69 | 384.69 | 0.0 | 99.67 Neigh | 0.15448 | 0.15448 | 0.15448 | 0.0 | 0.04 Comm | 0.17092 | 0.17092 | 0.17092 | 0.0 | 0.04 Output | 0.00024766 | 0.00024766 | 0.00024766 | 0.0 | 0.00 Modify | 0.84086 | 0.84086 | 0.84086 | 0.0 | 0.22 Other | | 0.1049 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284398.0 ave 284398 max 284398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284398 Ave neighs/atom = 71.099500 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.311583459899, Press = 1.98104153073469 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7867.7542 -7867.7542 -8011.9926 -8011.9926 279.03887 279.03887 124185.47 124185.47 -192.22913 -192.22913 13000 -7872.3373 -7872.3373 -8012.8878 -8012.8878 271.90446 271.90446 124069.03 124069.03 145.7 145.7 Loop time of 348.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.248 ns/day, 96.889 hours/ns, 2.867 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 | 347.64 | 347.64 | 347.64 | 0.0 | 99.67 Neigh | 0.19257 | 0.19257 | 0.19257 | 0.0 | 0.06 Comm | 0.15686 | 0.15686 | 0.15686 | 0.0 | 0.04 Output | 0.0001787 | 0.0001787 | 0.0001787 | 0.0 | 0.00 Modify | 0.7154 | 0.7154 | 0.7154 | 0.0 | 0.21 Other | | 0.09793 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283562.0 ave 283562 max 283562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283562 Ave neighs/atom = 70.890500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 273.257260439233, Press = -2.65296277929895 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7872.3373 -7872.3373 -8012.8878 -8012.8878 271.90446 271.90446 124069.03 124069.03 145.7 145.7 14000 -7874.2739 -7874.2739 -8011.8534 -8011.8534 266.15687 266.15687 124032.72 124032.72 365.52269 365.52269 Loop time of 335.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.107 hours/ns, 2.983 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 | 334.13 | 334.13 | 334.13 | 0.0 | 99.69 Neigh | 0.14135 | 0.14135 | 0.14135 | 0.0 | 0.04 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.04 Output | 0.00017675 | 0.00017675 | 0.00017675 | 0.0 | 0.00 Modify | 0.66739 | 0.66739 | 0.66739 | 0.0 | 0.20 Other | | 0.09677 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285064.0 ave 285064 max 285064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285064 Ave neighs/atom = 71.266000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.269957187, Press = 2.40033712743278 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7874.2739 -7874.2739 -8011.8534 -8011.8534 266.15687 266.15687 124032.72 124032.72 365.52269 365.52269 15000 -7870.4068 -7870.4068 -8012.5812 -8012.5812 275.046 275.046 124153.73 124153.73 -130.56306 -130.56306 Loop time of 334.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 93.005 hours/ns, 2.987 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 | 333.81 | 333.81 | 333.81 | 0.0 | 99.70 Neigh | 0.094422 | 0.094422 | 0.094422 | 0.0 | 0.03 Comm | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.04 Output | 0.00017979 | 0.00017979 | 0.00017979 | 0.0 | 0.00 Modify | 0.66586 | 0.66586 | 0.66586 | 0.0 | 0.20 Other | | 0.09668 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284082.0 ave 284082 max 284082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284082 Ave neighs/atom = 71.020500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.27097851128, Press = -0.243002585731149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7870.4068 -7870.4068 -8012.5812 -8012.5812 275.046 275.046 124153.73 124153.73 -130.56306 -130.56306 16000 -7873.473 -7873.473 -8014.4567 -8014.4567 272.74264 272.74264 124030.49 124030.49 200.59446 200.59446 Loop time of 334.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.258 ns/day, 92.940 hours/ns, 2.989 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 | 333.53 | 333.53 | 333.53 | 0.0 | 99.69 Neigh | 0.14118 | 0.14118 | 0.14118 | 0.0 | 0.04 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.04 Output | 0.00017707 | 0.00017707 | 0.00017707 | 0.0 | 0.00 Modify | 0.66691 | 0.66691 | 0.66691 | 0.0 | 0.20 Other | | 0.09642 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284008.0 ave 284008 max 284008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284008 Ave neighs/atom = 71.002000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.255841530312, Press = 0.571700487987944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7873.473 -7873.473 -8014.4567 -8014.4567 272.74264 272.74264 124030.49 124030.49 200.59446 200.59446 17000 -7873.4949 -7873.4949 -8016.0349 -8016.0349 275.75331 275.75331 124104.38 124104.38 -169.83099 -169.83099 Loop time of 378.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.036 hours/ns, 2.645 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 | 376.9 | 376.9 | 376.9 | 0.0 | 99.67 Neigh | 0.15202 | 0.15202 | 0.15202 | 0.0 | 0.04 Comm | 0.16877 | 0.16877 | 0.16877 | 0.0 | 0.04 Output | 0.00025032 | 0.00025032 | 0.00025032 | 0.0 | 0.00 Modify | 0.81055 | 0.81055 | 0.81055 | 0.0 | 0.21 Other | | 0.1029 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284508.0 ave 284508 max 284508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284508 Ave neighs/atom = 71.127000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.236318194589, Press = -0.365013803397813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7873.4949 -7873.4949 -8016.0349 -8016.0349 275.75331 275.75331 124104.38 124104.38 -169.83099 -169.83099 18000 -7870.9531 -7870.9531 -8013.9695 -8013.9695 276.67482 276.67482 124004.09 124004.09 376.41606 376.41606 Loop time of 384.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.725 hours/ns, 2.603 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 | 382.95 | 382.95 | 382.95 | 0.0 | 99.67 Neigh | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.04 Comm | 0.16997 | 0.16997 | 0.16997 | 0.0 | 0.04 Output | 0.00017748 | 0.00017748 | 0.00017748 | 0.0 | 0.00 Modify | 0.83446 | 0.83446 | 0.83446 | 0.0 | 0.22 Other | | 0.1041 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284288.0 ave 284288 max 284288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284288 Ave neighs/atom = 71.072000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.23173903412, Press = -0.499497833754559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7870.9531 -7870.9531 -8013.9695 -8013.9695 276.67482 276.67482 124004.09 124004.09 376.41606 376.41606 19000 -7871.4838 -7871.4838 -8012.7059 -8012.7059 273.20369 273.20369 124200.77 124200.77 -331.91937 -331.91937 Loop time of 385.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.055 hours/ns, 2.595 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 | 384.14 | 384.14 | 384.14 | 0.0 | 99.67 Neigh | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.04 Comm | 0.16831 | 0.16831 | 0.16831 | 0.0 | 0.04 Output | 0.00030869 | 0.00030869 | 0.00030869 | 0.0 | 0.00 Modify | 0.83409 | 0.83409 | 0.83409 | 0.0 | 0.22 Other | | 0.1067 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283872.0 ave 283872 max 283872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283872 Ave neighs/atom = 70.968000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.200978463516, Press = 1.86924413921081 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7871.4838 -7871.4838 -8012.7059 -8012.7059 273.20369 273.20369 124200.77 124200.77 -331.91937 -331.91937 20000 -7872.1411 -7872.1411 -8011.4478 -8011.4478 269.49818 269.49818 124215.31 124215.31 -319.76421 -319.76421 Loop time of 383.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.614 hours/ns, 2.605 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 | 382.57 | 382.57 | 382.57 | 0.0 | 99.68 Neigh | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.04 Comm | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.04 Output | 0.00022768 | 0.00022768 | 0.00022768 | 0.0 | 0.00 Modify | 0.8196 | 0.8196 | 0.8196 | 0.0 | 0.21 Other | | 0.105 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283872.0 ave 283872 max 283872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283872 Ave neighs/atom = 70.968000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.181815366202, Press = -1.55649767088986 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7872.1411 -7872.1411 -8011.4478 -8011.4478 269.49818 269.49818 124215.31 124215.31 -319.76421 -319.76421 21000 -7873.3 -7873.3 -8014.6687 -8014.6687 273.48729 273.48729 124027.61 124027.61 259.58874 259.58874 Loop time of 344.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.251 ns/day, 95.717 hours/ns, 2.902 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 | 343.52 | 343.52 | 343.52 | 0.0 | 99.69 Neigh | 0.093376 | 0.093376 | 0.093376 | 0.0 | 0.03 Comm | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.04 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.71293 | 0.71293 | 0.71293 | 0.0 | 0.21 Other | | 0.101 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283064.0 ave 283064 max 283064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283064 Ave neighs/atom = 70.766000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.171317378132, Press = 0.611174631260874 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7873.3 -7873.3 -8014.6687 -8014.6687 273.48729 273.48729 124027.61 124027.61 259.58874 259.58874 22000 -7873.7663 -7873.7663 -8015.3373 -8015.3373 273.87878 273.87878 124256.24 124256.24 -684.24042 -684.24042 Loop time of 360.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.239 ns/day, 100.266 hours/ns, 2.770 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 359.8 | 359.8 | 359.8 | 0.0 | 99.68 Neigh | 0.14579 | 0.14579 | 0.14579 | 0.0 | 0.04 Comm | 0.15617 | 0.15617 | 0.15617 | 0.0 | 0.04 Output | 0.00017739 | 0.00017739 | 0.00017739 | 0.0 | 0.00 Modify | 0.75372 | 0.75372 | 0.75372 | 0.0 | 0.21 Other | | 0.1022 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285328.0 ave 285328 max 285328 min Histogram: 1 0 0 0 0 0 0 0 0 0 To0 0 Total # of neighbors = 279364 Ave neighs/atom = 69.841000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.608452469758, Press = -1.07287437065617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7808.7561 -7808.7561 -7980.7145 -7980.7145 332.66528 332.66528 124701.17 124701.17 88.329715 88.329715 23000 -7804.7259 -7804.7259 -7978.8458 -7978.8458 336.84676 336.84676 124886.15 124886.15 -435.293 -435.293 Loop time of 351.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.674 hours/ns, 2.844 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 | 350.42 | 350.42 | 350.42 | 0.0 | 99.66 Neigh | 0.19121 | 0.19121 | 0.19121 | 0.0 | 0.05 Comm | 0.15684 | 0.15684 | 0.15684 | 0.0 | 0.04 Output | 0.00017924 | 0.00017924 | 0.00017924 | 0.0 | 0.00 Modify | 0.7558 | 0.7558 | 0.7558 | 0.0 | 0.21 Other | | 0.1009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279528.0 ave 279528 max 279528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279528 Ave neighs/atom = 69.882000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.595153961079, Press = -1.14510526921001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7804.7259 -7804.7259 -7978.8458 -7978.8458 336.84676 336.84676 124886.15 124886.15 -435.293 -435.293 24000 -7808.9719 -7808.9719 -7982.0736 -7982.0736 334.87692 334.87692 124856.05 124856.05 -522.04839 -522.04839 Loop time of 355.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.772 hours/ns, 2.812 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 | 354.35 | 354.35 | 354.35 | 0.0 | 99.65 Neigh | 0.19581 | 0.19581 | 0.19581 | 0.0 | 0.06 Comm | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.05 Output | 0.00016872 | 0.00016872 | 0.00016872 | 0.0 | 0.00 Modify | 0.77592 | 0.77592 | 0.77592 | 0.0 | 0.22 Other | | 0.1008 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279892.0 ave 279892 max 279892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279892 Ave neighs/atom = 69.973000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.638621950634, Press = -1.73150049320394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7808.9719 -7808.9719 -7982.0736 -7982.0736 334.87692 334.87692 124856.05 124856.05 -522.04839 -522.04839 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.730919 11.730919 Loop time of 312.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.276 ns/day, 86.828 hours/ns, 3.199 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 | 311.57 | 311.57 | 311.57 | 0.0 | 99.68 Neigh | 0.13453 | 0.13453 | 0.13453 | 0.0 | 0.04 Comm | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.04 Output | 0.00016675 | 0.00016675 | 0.00016675 | 0.0 | 0.00 Modify | 0.64453 | 0.64453 | 0.64453 | 0.0 | 0.21 Other | | 0.0938 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280076.0 ave 280076 max 280076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280076 Ave neighs/atom = 70.019000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.570385656439, Press = -1.19956047224641 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.730919 11.730919 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 Loop time of 311.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.277 ns/day, 86.607 hours/ns, 3.207 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 | 310.73 | 310.73 | 310.73 | 0.0 | 99.66 Neigh | 0.17537 | 0.17537 | 0.17537 | 0.0 | 0.06 Comm | 0.14012 | 0.14012 | 0.14012 | 0.0 | 0.04 Output | 0.00016729 | 0.00016729 | 0.00016729 | 0.0 | 0.00 Modify | 0.64167 | 0.64167 | 0.64167 | 0.0 | 0.21 Other | | 0.0931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278952.0 ave 278952 max 278952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278952 Ave neighs/atom = 69.738000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.520454466722, Press = -1.40746460267698 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90822 -562.90822 Loop time of 308.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.280 ns/day, 85.745 hours/ns, 3.240 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.64 | 307.64 | 307.64 | 0.0 | 99.66 Neigh | 0.17696 | 0.17696 | 0.17696 | 0.0 | 0.06 Comm | 0.13878 | 0.13878 | 0.13878 | 0.0 | 0.04 Output | 0.00022251 | 0.00022251 | 0.00022251 | 0.0 | 0.00 Modify | 0.63791 | 0.63791 | 0.63791 | 0.0 | 0.21 Other | | 0.09246 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279582.0 ave 279582 max 279582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279582 Ave neighs/atom = 69.895500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.442811495715, Press = -0.802438496754079 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90822 -562.90822 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20632 -492.20632 Loop time of 312.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.276 ns/day, 86.912 hours/ns, 3.196 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 | 311.83 | 311.83 | 311.83 | 0.0 | 99.66 Neigh | 0.17671 | 0.17671 | 0.17671 | 0.0 | 0.06 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 0.05 Output | 0.00016848 | 0.00016848 | 0.00016848 | 0.0 | 0.00 Modify | 0.64434 | 0.64434 | 0.64434 | 0.0 | 0.21 Other | | 0.09269 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280306.0 ave 280306 max 280306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280306 Ave neighs/atom = 70.076500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.442130318343, Press = -1.18665908102847 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20632 -492.20632 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.5085 -376.5085 Loop time of 309.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.279 ns/day, 86.004 hours/ns, 3.230 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.56 | 308.56 | 308.56 | 0.0 | 99.66 Neigh | 0.18123 | 0.18123 | 0.18123 | 0.0 | 0.06 Comm | 0.13953 | 0.13953 | 0.13953 | 0.0 | 0.05 Output | 0.00016959 | 0.00016959 | 0.00016959 | 0.0 | 0.00 Modify | 0.6381 | 0.6381 | 0.6381 | 0.0 | 0.21 Other | | 0.09369 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279850.0 ave 279850 max 279850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279850 Ave neighs/atom = 69.962500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.399622582473, Press = -0.261772013285615 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.5085 -376.5085 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81516 -229.81516 Loop time of 310.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.278 ns/day, 86.334 hours/ns, 3.217 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 | 309.75 | 309.75 | 309.75 | 0.0 | 99.66 Neigh | 0.17654 | 0.17654 | 0.17654 | 0.0 | 0.06 Comm | 0.13916 | 0.13916 | 0.13916 | 0.0 | 0.04 Output | 0.00051346 | 0.00051346 | 0.00051346 | 0.0 | 0.00 Modify | 0.63967 | 0.63967 | 0.63967 | 0.0 | 0.21 Other | | 0.094 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279786.0 ave 279786 max 279786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279786 Ave neighs/atom = 69.946500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.423975022736, Press = 0.295437712879358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81516 -229.81516 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.20385 344.20385 124777.29 124777.29 110.76967 110.76967 Loop time of 312.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.277 ns/day, 86.798 hours/ns, 3.200 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 | 311.42 | 311.42 | 311.42 | 0.0 | 99.66 Neigh | 0.17849 | 0.17849 | 0.17849 | 0.0 | 0.06 Comm | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.04 Output | 0.00016788 | 0.00016788 | 0.00016788 | 0.0 | 0.00 Modify | 0.64376 | 0.64376 | 0.64376 | 0.0 | 0.21 Other | | 0.09368 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833.00 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279570.0 ave 279570 max 279570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279570 Ave neighs/atom = 69.892500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.477312957217, Press = 0.399083746060978 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.20385 344.20385 124777.29 124777.29 110.76967 110.76967 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25862 331.25862 124766.2 124766.2 72.93419 72.93419 Loop time of 309.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.279 ns/day, 85.948 hours/ns, 3.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.36 | 308.36 | 308.36 | 0.0 | 99.66 Neigh | 0.17793 | 0.17793 | 0.17793 | 0.0 | 0.06 Comm | 0.13915 | 0.13915 | 0.13915 | 0.0 | 0.04 Output | 0.00016963 | 0.00016963 | 0.00016963 | 0.0 | 0.00 Modify | 0.63834 | 0.63834 | 0.63834 | 0.0 | 0.21 Other | | 0.09217 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279698.0 ave 279698 max 279698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279698 Ave neighs/atom = 69.924500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.397010789634, Press = 0.182917462071188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25862 331.25862 124766.2 124766.2 72.93419 72.93419 33000 -7804.7693 -7804.7693 -7976.4684 -7976.4684 332.1636 332.1636 124776.88 124776.88 87.467967 87.467967 Loop time of 308.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.280 ns/day, 85.620 hours/ns, 3.244 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.19 | 307.19 | 307.19 | 0.0 | 99.66 Neigh | 0.17645 | 0.17645 | 0.17645 | 0.0 | 0.06 Comm | 0.13864 | 0.13864 | 0.13864 | 0.0 | 0.04 Output | 0.00022474 | 0.00022474 | 0.00022474 | 0.0 | 0.00 Modify | 0.63434 | 0.63434 | 0.63434 | 0.0 | 0.21 Other | | 0.09273 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279504.0 ave 279504 max 279504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279504 Ave neighs/atom = 69.876000 Neighbor list builds = 4 Dangerous builds = 0 124756.087083021 LAMMPS calculation completed