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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 60115.200756225 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_545073984441_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -22949.144 -22949.144 -23080 -23080 253.15 253.15 60115.201 60115.201 2325.0017 2325.0017 1000 -22810.37 -22810.37 -22949.887 -22949.887 269.90515 269.90515 60611.2 60611.2 -1610.6861 -1610.6861 Loop time of 180.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 50.034 hours/ns, 5.552 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 | 179.16 | 179.16 | 179.16 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.09 Output | 0.00035363 | 0.00035363 | 0.00035363 | 0.0 | 0.00 Modify | 0.70686 | 0.70686 | 0.70686 | 0.0 | 0.39 Other | | 0.09988 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 1000 -22810.37 -22810.37 -22949.887 -22949.887 269.90515 269.90515 60611.2 60611.2 -1610.6861 -1610.6861 2000 -22818.24 -22818.24 -22953.727 -22953.727 262.10798 262.10798 60608.124 60608.124 -2157.2072 -2157.2072 Loop time of 215.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.891 hours/ns, 4.638 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 | 214.52 | 214.52 | 214.52 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16568 | 0.16568 | 0.16568 | 0.0 | 0.08 Output | 0.00023654 | 0.00023654 | 0.00023654 | 0.0 | 0.00 Modify | 0.81342 | 0.81342 | 0.81342 | 0.0 | 0.38 Other | | 0.1072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311986 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.9965 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 2000 -22818.24 -22818.24 -22953.727 -22953.727 262.10798 262.10798 60608.124 60608.124 -2157.2072 -2157.2072 3000 -22819.35 -22819.35 -22953.62 -22953.62 259.75441 259.75441 60588.872 60588.872 -1294.0478 -1294.0478 Loop time of 214.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.550 hours/ns, 4.665 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 | 213.29 | 213.29 | 213.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16548 | 0.16548 | 0.16548 | 0.0 | 0.08 Output | 0.0002962 | 0.0002962 | 0.0002962 | 0.0 | 0.00 Modify | 0.81346 | 0.81346 | 0.81346 | 0.0 | 0.38 Other | | 0.1071 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311994 ave 311994 max 311994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311994 Ave neighs/atom = 77.9985 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 3000 -22819.35 -22819.35 -22953.62 -22953.62 259.75441 259.75441 60588.872 60588.872 -1294.0478 -1294.0478 4000 -22815.572 -22815.572 -22952.498 -22952.498 264.89221 264.89221 60539.904 60539.904 1459.1831 1459.1831 Loop time of 214.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.607 hours/ns, 4.660 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 | 213.5 | 213.5 | 213.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.08 Output | 0.00027242 | 0.00027242 | 0.00027242 | 0.0 | 0.00 Modify | 0.81449 | 0.81449 | 0.81449 | 0.0 | 0.38 Other | | 0.1075 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311990 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.9975 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 4000 -22815.572 -22815.572 -22952.498 -22952.498 264.89221 264.89221 60539.904 60539.904 1459.1831 1459.1831 5000 -22819.482 -22819.482 -22949.568 -22949.568 251.6597 251.6597 60554.937 60554.937 812.57954 812.57954 Loop time of 214.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.549 hours/ns, 4.665 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 | 213.28 | 213.28 | 213.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.08 Output | 0.00023321 | 0.00023321 | 0.00023321 | 0.0 | 0.00 Modify | 0.81655 | 0.81655 | 0.81655 | 0.0 | 0.38 Other | | 0.1081 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311992 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.776440933137, Press = 100.230241475547 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 5000 -22819.482 -22819.482 -22949.568 -22949.568 251.6597 251.6597 60554.937 60554.937 812.57954 812.57954 6000 -22818.79 -22818.79 -22950.336 -22950.336 254.48566 254.48566 60573.065 60573.065 -65.819931 -65.819931 Loop time of 214.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.603 hours/ns, 4.660 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 | 213.46 | 213.46 | 213.46 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.08 Output | 0.00019241 | 0.00019241 | 0.00019241 | 0.0 | 0.00 Modify | 0.84183 | 0.84183 | 0.84183 | 0.0 | 0.39 Other | | 0.1075 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311986 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.496014260864, Press = 0.230240684235669 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 6000 -22818.79 -22818.79 -22950.336 -22950.336 254.48566 254.48566 60573.065 60573.065 -65.819931 -65.819931 7000 -22817.767 -22817.767 -22947.026 -22947.026 250.0608 250.0608 60563.739 60563.739 754.89092 754.89092 Loop time of 200.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.791 hours/ns, 4.979 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 | 199.81 | 199.81 | 199.81 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.08 Output | 0.00024466 | 0.00024466 | 0.00024466 | 0.0 | 0.00 Modify | 0.77465 | 0.77465 | 0.77465 | 0.0 | 0.39 Other | | 0.1041 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311992 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.06128625316, Press = 20.9455929506713 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 7000 -22817.767 -22817.767 -22947.026 -22947.026 250.0608 250.0608 60563.739 60563.739 754.89092 754.89092 8000 -22818.206 -22818.206 -22947.634 -22947.634 250.38723 250.38723 60552.233 60552.233 1365.0726 1365.0726 Loop time of 189.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.612 hours/ns, 5.280 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.43 | 188.43 | 188.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.08 Output | 0.0001906 | 0.0001906 | 0.0001906 | 0.0 | 0.00 Modify | 0.72107 | 0.72107 | 0.72107 | 0.0 | 0.38 Other | | 0.0974 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311980 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.352624679858, Press = 1.35176010779211 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 8000 -22818.206 -22818.206 -22947.634 -22947.634 250.38723 250.38723 60552.233 60552.233 1365.0726 1365.0726 9000 -22821.481 -22821.481 -22950.798 -22950.798 250.17169 250.17169 60584.591 60584.591 -669.14566 -669.14566 Loop time of 181.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.475 ns/day, 50.549 hours/ns, 5.495 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 | 181.06 | 181.06 | 181.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14641 | 0.14641 | 0.14641 | 0.0 | 0.08 Output | 0.00019066 | 0.00019066 | 0.00019066 | 0.0 | 0.00 Modify | 0.67679 | 0.67679 | 0.67679 | 0.0 | 0.37 Other | | 0.09615 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311994 ave 311994 max 311994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311994 Ave neighs/atom = 77.9985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.003391210369, Press = 7.88400933425322 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 9000 -22821.481 -22821.481 -22950.798 -22950.798 250.17169 250.17169 60584.591 60584.591 -669.14566 -669.14566 10000 -22817.114 -22817.114 -22946.051 -22946.051 249.43733 249.43733 60578.449 60578.449 263.92581 263.92581 Loop time of 198.796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.221 hours/ns, 5.030 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 | 197.79 | 197.79 | 197.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15636 | 0.15636 | 0.15636 | 0.0 | 0.08 Output | 0.00019094 | 0.00019094 | 0.00019094 | 0.0 | 0.00 Modify | 0.75068 | 0.75068 | 0.75068 | 0.0 | 0.38 Other | | 0.1006 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311986 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.9965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862429611605, Press = 1.68110221680195 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 10000 -22817.114 -22817.114 -22946.051 -22946.051 249.43733 249.43733 60578.449 60578.449 263.92581 263.92581 11000 -22821.427 -22821.427 -22950.79 -22950.79 250.26158 250.26158 60586.744 60586.744 -739.15219 -739.15219 Loop time of 211.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.857 hours/ns, 4.720 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 | 210.77 | 210.77 | 210.77 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16714 | 0.16714 | 0.16714 | 0.0 | 0.08 Output | 0.00026583 | 0.00026583 | 0.00026583 | 0.0 | 0.00 Modify | 0.83857 | 0.83857 | 0.83857 | 0.0 | 0.40 Other | | 0.1065 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311996 ave 311996 max 311996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311996 Ave neighs/atom = 77.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.650284618649, Press = 1.27647259558193 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 11000 -22821.427 -22821.427 -22950.79 -22950.79 250.26158 250.26158 60586.744 60586.744 -739.15219 -739.15219 12000 -22812.096 -22812.096 -22944.951 -22944.951 257.01858 257.01858 60573.761 60573.761 721.04173 721.04173 Loop time of 196.159 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.489 hours/ns, 5.098 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 | 195.16 | 195.16 | 195.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1556 | 0.1556 | 0.1556 | 0.0 | 0.08 Output | 0.00019197 | 0.00019197 | 0.00019197 | 0.0 | 0.00 Modify | 0.74251 | 0.74251 | 0.74251 | 0.0 | 0.38 Other | | 0.09875 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311992 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.829491801469, Press = 5.11531330057604 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 12000 -22812.096 -22812.096 -22944.951 -22944.951 257.01858 257.01858 60573.761 60573.761 721.04173 721.04173 13000 -22819.473 -22819.473 -22950.342 -22950.342 253.17525 253.17525 60550.916 60550.916 957.36335 957.36335 Loop time of 206.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.406 hours/ns, 4.839 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 | 205.59 | 205.59 | 205.59 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.08 Output | 0.0002386 | 0.0002386 | 0.0002386 | 0.0 | 0.00 Modify | 0.80539 | 0.80539 | 0.80539 | 0.0 | 0.39 Other | | 0.1047 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311992 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.058840413933, Press = 0.841961251387965 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 13000 -22819.473 -22819.473 -22950.342 -22950.342 253.17525 99.48417 60666.891 60666.891 -1109.7721 -1109.7721 14000 -22776.069 -22776.069 -22931.11 -22931.11 299.93758 299.93758 60645.649 60645.649 -333.25577 -333.25577 Loop time of 219.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.837 hours/ns, 4.566 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 | 217.91 | 217.91 | 217.91 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 0.08 Output | 0.00019079 | 0.00019079 | 0.00019079 | 0.0 | 0.00 Modify | 0.82926 | 0.82926 | 0.82926 | 0.0 | 0.38 Other | | 0.1051 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311966 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.9915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928120271493, Press = 3.43328418126621 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 14000 -22776.069 -22776.069 -22931.11 -22931.11 299.93758 299.93758 60645.649 60645.649 -333.25577 -333.25577 15000 -22775.274 -22775.274 -22927.243 -22927.243 293.99362 293.99362 60636.627 60636.627 639.39467 639.39467 Loop time of 218.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.574 hours/ns, 4.586 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 | 216.98 | 216.98 | 216.98 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.08 Output | 0.00019498 | 0.00019498 | 0.00019498 | 0.0 | 0.00 Modify | 0.81772 | 0.81772 | 0.81772 | 0.0 | 0.37 Other | | 0.1042 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311962 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.975465458856, Press = 3.57141662749292 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 15000 -22775.274 -22775.274 -22927.243 -22927.243 293.99362 293.99362 60636.627 60636.627 639.39467 639.39467 16000 -22779.529 -22779.529 -22929.131 -22929.131 289.41445 289.41445 60593.727 60593.727 2224.7766 2224.7766 Loop time of 219.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.897 hours/ns, 4.561 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 | 218.12 | 218.12 | 218.12 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16535 | 0.16535 | 0.16535 | 0.0 | 0.08 Output | 0.00023971 | 0.00023971 | 0.00023971 | 0.0 | 0.00 Modify | 0.83479 | 0.83479 | 0.83479 | 0.0 | 0.38 Other | | 0.106 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311976 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981638365623, Press = 4.85489713599335 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 16000 -22779.529 -22779.529 -22929.131 -22929.131 289.41445 289.41445 60593.727 60593.727 2224.7766 2224.7766 17000 -22770.566 -22770.566 -22926.768 -22926.768 302.18335 302.18335 60605.648 60605.648 2051.7829 2051.7829 Loop time of 219.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.047 hours/ns, 4.550 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 | 218.66 | 218.66 | 218.66 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.08 Output | 0.00023673 | 0.00023673 | 0.00023673 | 0.0 | 0.00 Modify | 0.83593 | 0.83593 | 0.83593 | 0.0 | 0.38 Other | | 0.1058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573957341161, Press = -0.270162696091106 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 17000 -22744.101 -22744.101 -22911.572 -22911.572 323.98412 323.98412 60674.397 60674.397 1228.1113 1228.1113 18000 -22735.221 -22735.221 -22907.882 -22907.882 334.02498 334.02498 60693.449 60693.449 946.72585 946.72585 Loop time of 223.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.106 hours/ns, 4.473 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 | 222.46 | 222.46 | 222.46 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17315 | 0.17315 | 0.17315 | 0.0 | 0.08 Output | 0.00032074 | 0.00032074 | 0.00032074 | 0.0 | 0.00 Modify | 0.84689 | 0.84689 | 0.84689 | 0.0 | 0.38 Other | | 0.1069 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311938 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47926609492, Press = 0.759055773994423 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 18000 -22735.221 -22735.221 -22907.882 -22907.882 334.02498 334.02498 60693.449 60693.449 946.72585 946.72585 19000 -22742.187 -22742.187 -22913.129 -22913.129 330.69819 330.69819 60751.704 60751.704 -2490.0247 -2490.0247 Loop time of 222.535 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.815 hours/ns, 4.494 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 | 221.41 | 221.41 | 221.41 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17228 | 0.17228 | 0.17228 | 0.0 | 0.08 Output | 0.0001943 | 0.0001943 | 0.0001943 | 0.0 | 0.00 Modify | 0.84563 | 0.84563 | 0.84563 | 0.0 | 0.38 Other | | 0.1064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311930 ave 311930 max 311930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311930 Ave neighs/atom = 77.9825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395738246372, Press = -3.1063880121466 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 19000 -22742.187 -22742.187 -22913.129 -22913.129 330.69819 330.69819 60751.704 60751.704 -2490.0247 -2490.0247 20000 -22739.011 -22739.011 -22911.915 -22911.915 334.49375 334.49375 60625.227 60625.227 3644.542 3644.542 Loop time of 217.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.384 hours/ns, 4.600 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 | 216.3 | 216.3 | 216.3 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16683 | 0.16683 | 0.16683 | 0.0 | 0.08 Output | 0.00025493 | 0.00025493 | 0.00025493 | 0.0 | 0.00 Modify | 0.81553 | 0.81553 | 0.81553 | 0.0 | 0.38 Other | | 0.1052 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311932 ave 311932 max 311932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311932 Ave neighs/atom = 77.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38868539348, Press = -3.49654124498807 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 20000 -22739.011 -22739.011 -22911.915 -22911.915 334.49375 334.49375 60625.227 60625.227 3644.542 3644.542 21000 -22741.815 -22741.815 -22911.753 -22911.753 328.75571 328.75571 60635.357 60635.357 3107.8522 3107.8522 Loop time of 223.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.002 hours/ns, 4.480 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 | 222.09 | 222.09 | 222.09 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 0.08 Output | 0.00025262 | 0.00025262 | 0.00025262 | 0.0 | 0.00 Modify | 0.84201 | 0.84201 | 0.84201 | 0.0 | 0.38 Other | | 0.1046 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311956 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398922522323, Press = 2.78340288864404 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 21000 -22741.815 -22741.815 -22911.753 -22911.753 328.75571 328.75571 60635.357 60635.357 3107.8522 3107.8522 22000 -22735.801 -22735.801 -22909.298 -22909.298 335.64153 335.64153 60714.166 60714.166 -145.386 -145.386 Loop time of 222.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.847 hours/ns, 4.491 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 | 221.52 | 221.52 | 221.52 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17309 | 0.17309 | 0.17309 | 0.0 | 0.08 Output | 0.00024143 | 0.00024143 | 0.00024143 | 0.0 | 0.00 Modify | 0.84922 | 0.84922 | 0.84922 | 0.0 | 0.38 Other | | 0.1058 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232382578581, Press = 0.917162499230255 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 22000 -22735.801 -22735.801 -22909.298 -22909.298 335.64153 335.64153 60714.166 60714.166 -145.386 -145.386 23000 -22739.781 -22739.781 -22911.6 -22911.6 332.39473 332.39473 60705.305 60705.305 -181.25003 -181.25003 Loop time of 222.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.767 hours/ns, 4.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.25 | 221.25 | 221.25 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17022 | 0.17022 | 0.17022 | 0.0 | 0.08 Output | 0.00024116 | 0.00024116 | 0.00024116 | 0.0 | 0.00 Modify | 0.83753 | 0.83753 | 0.83753 | 0.0 | 0.38 Other | | 0.1061 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311964 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.20669505598, Press = -0.740674818560954 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 23000 -22739.781 -22739.781 -22911.6 -22911.6 332.39473 332.39473 60705.305 60705.305 -181.25003 -181.25003 24000 -22735.783 -22735.783 -22908.524 -22908.524 334.17907 334.17907 60736.736 60736.736 -1256.3348 -1256.3348 Loop time of 218.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.768 hours/ns, 4.571 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 | 217.68 | 217.68 | 217.68 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16862 | 0.16862 | 0.16862 | 0.0 | 0.08 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.81705 | 0.81705 | 0.81705 | 0.0 | 0.37 Other | | 0.1045 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232709360541, Press = -2.38446501235527 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 24000 -22735.783 -22735.783 -22908.524 -22908.524 334.17907 334.17907 60736.736 60736.736 -1256.3348 -1256.3348 25000 -22741.28 -22741.28 -22910.521 -22910.521 327.40821 327.40821 60658.172 60658.172 2013.0745 2013.0745 Loop time of 223.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 61.950 hours/ns, 4.484 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 | 221.91 | 221.91 | 221.91 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16984 | 0.16984 | 0.16984 | 0.0 | 0.08 Output | 0.00019603 | 0.00019603 | 0.00019603 | 0.0 | 0.00 Modify | 0.83815 | 0.83815 | 0.83815 | 0.0 | 0.38 Other | | 0.1057 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311898 ave 311898 max 311898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311898 Ave neighs/atom = 77.9745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.205068113843, Press = -2.2410762254973 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 25000 -22741.28 -22741.28 -22910.521 -22910.521 327.40821 327.40821 60658.172 60658.172 2013.0745 2013.0745 26000 -22734.952 -22734.952 -22908.083 -22908.083 334.93292 334.93292 60704.179 60704.179 283.26846 283.26846 Loop time of 215.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.801 hours/ns, 4.645 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 | 214.21 | 214.21 | 214.21 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 0.08 Output | 0.0002695 | 0.0002695 | 0.0002695 | 0.0 | 0.00 Modify | 0.80572 | 0.80572 | 0.80572 | 0.0 | 0.37 Other | | 0.1032 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311940 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294866783582, Press = 1.45842573903793 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 26000 -22734.952 -22734.952 -22908.083 -22908.083 334.93292 334.93292 60704.179 60704.179 283.26846 283.26846 27000 -22737.728 -22737.728 -22907.552 -22907.552 328.53521 328.53521 60752.23 60752.23 -1896.0732 -1896.0732 Loop time of 200.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.699 hours/ns, 4.987 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 | 199.53 | 199.53 | 199.53 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15624 | 0.15624 | 0.15624 | 0.0 | 0.08 Output | 0.00019801 | 0.00019801 | 0.00019801 | 0.0 | 0.00 Modify | 0.73279 | 0.73279 | 0.73279 | 0.0 | 0.37 Other | | 0.1008 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311924 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981 Neighbor list builds = 0 Dangerous builds = 0 60709.1742579911 LAMMPS calculation completed rated 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 27000 -22761.939 -22761.939 -22923.614 -22923.614 312.77131 312.77131 60668.626 60668.626 -254.61646 -254.61646 28000 -22755.745 -22755.745 -22917.686 -22917.686 313.28546 313.28546 60673.058 60673.058 238.6984 238.6984 Loop time of 212.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.083 hours/ns, 4.701 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.63 | 211.63 | 211.63 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.08 Output | 0.00019078 | 0.00019078 | 0.00019078 | 0.0 | 0.00 Modify | 0.80124 | 0.80124 | 0.80124 | 0.0 | 0.38 Other | | 0.1033 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311970 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.9925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851218202988, Press = 1.44044172716502 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 28000 -22755.745 -22755.745 -22917.686 -22917.686 313.28546 313.28546 60673.058 60673.058 238.6984 238.6984 29000 -22757.94 -22757.94 -22917.326 -22917.326 308.34267 308.34267 60670.688 60670.688 385.24062 385.24062 Loop time of 219.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.855 hours/ns, 4.565 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 | 217.99 | 217.99 | 217.99 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.08 Output | 0.00031634 | 0.00031634 | 0.00031634 | 0.0 | 0.00 Modify | 0.82065 | 0.82065 | 0.82065 | 0.0 | 0.37 Other | | 0.1056 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311972 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.771789068364, Press = -0.512471499247483 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 29000 -22757.94 -22757.94 -22917.326 -22917.326 308.34267 308.34267 60670.688 60670.688 385.24062 385.24062 30000 -22758.773 -22758.773 -22918.222 -22918.222 308.46378 308.46378 60640.053 60640.053 1673.3235 1673.3235 Loop time of 221.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.596 hours/ns, 4.510 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.64 | 220.64 | 220.64 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.08 Output | 0.00024273 | 0.00024273 | 0.00024273 | 0.0 | 0.00 Modify | 0.83734 | 0.83734 | 0.83734 | 0.0 | 0.38 Other | | 0.1072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774959008424, Press = 3.0910455599743 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 30000 -22758.773 -22758.773 -22918.222 -22918.222 308.46378 308.46378 60640.053 60640.053 1673.3235 1673.3235 31000 -22752.985 -22752.985 -22917.187 -22917.187 317.66024 317.66024 60673.602 60673.602 385.08167 385.08167 Loop time of 213.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.410 hours/ns, 4.676 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 | 212.81 | 212.81 | 212.81 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16185 | 0.16185 | 0.16185 | 0.0 | 0.08 Output | 0.00019287 | 0.00019287 | 0.00019287 | 0.0 | 0.00 Modify | 0.80162 | 0.80162 | 0.80162 | 0.0 | 0.37 Other | | 0.1043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311928 ave 311928 max 311928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311928 Ave neighs/atom = 77.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.752892668828, Press = 0.676584476165088 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 31000 -22752.985 -22752.985 -22917.187 -22917.187 317.66024 317.66024 60673.602 60673.602 385.08167 385.08167 32000 -22759.284 -22759.284 -22922.806 -22922.806 316.34419 316.34419 60702.504 60702.504 -1684.8917 -1684.8917 Loop time of 189.011 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.503 hours/ns, 5.291 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 | 188.09 | 188.09 | 188.09 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14265 | 0.14265 | 0.14265 | 0.0 | 0.08 Output | 0.00019096 | 0.00019096 | 0.00019096 | 0.0 | 0.00 Modify | 0.67796 | 0.67796 | 0.67796 | 0.0 | 0.36 Other | | 0.09611 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823705676481, Press = 1.45793824155101 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 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 32000 -22759.284 -22759.284 -22922.806 -22922.806 316.34419 316.34419 60702.504 60702.504 -1684.8917 -1684.8917 33000 -22757.177 -22757.177 -22920.715 -22920.715 316.37573 316.37573 60637.202 60637.202 1667.6572 1667.6572 Loop time of 200.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.700 hours/ns, 4.987 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 | 199.53 | 199.53 | 199.53 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.08 Output | 0.00024036 | 0.00024036 | 0.00024036 | 0.0 | 0.00 Modify | 0.73225 | 0.73225 | 0.73225 | 0.0 | 0.37 Other | | 0.09957 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311970 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.9925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834689309531, Press = 0.679352806799566 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 33000 -22757.177 -22757.177 -22920.715 -22920.715 316.37573 316.37573 60637.202 60637.202 1667.6572 1667.6572 34000 -22756.936 -22756.936 -22917.846 -22917.846 311.29195 311.29195 60729.204 60729.204 -2324.5974 -2324.5974 Loop time of 198.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.011 hours/ns, 5.050 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 | 197.06 | 197.06 | 197.06 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.08 Output | 0.00020247 | 0.00020247 | 0.00020247 | 0.0 | 0.00 Modify | 0.72345 | 0.72345 | 0.72345 | 0.0 | 0.37 Other | | 0.09888 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.813248513213, Press = 1.78677144682286 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 34000 -22756.936 -22756.936 -22917.846 -22917.846 311.29195 311.29195 60729.204 60729.204 -2324.5974 -2324.5974 35000 -22753.846 -22753.846 -22918.747 -22918.747 319.01217 319.01217 60646.135 60646.135 1616.0982 1616.0982 Loop time of 211.617 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.783 hours/ns, 4.726 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 | 210.56 | 210.56 | 210.56 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16058 | 0.16058 | 0.16058 | 0.0 | 0.08 Output | 0.00019195 | 0.00019195 | 0.00019195 | 0.0 | 0.00 Modify | 0.79025 | 0.79025 | 0.79025 | 0.0 | 0.37 Other | | 0.1032 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311948 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87175679341, Press = 2.45393106421732 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 35000 -22753.846 -22753.846 -22918.747 -22918.747 319.01217 319.01217 60646.135 60646.135 1616.0982 1616.0982 36000 -22759.403 -22759.403 -22918.423 -22918.423 307.63442 307.63442 60659.801 60659.801 829.41794 829.41794 Loop time of 190.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.016 hours/ns, 5.240 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 | 189.93 | 189.93 | 189.93 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14514 | 0.14514 | 0.14514 | 0.0 | 0.08 Output | 0.00019319 | 0.00019319 | 0.00019319 | 0.0 | 0.00 Modify | 0.68483 | 0.68483 | 0.68483 | 0.0 | 0.36 Other | | 0.09322 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89445479268, Press = 0.0665427520100662 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 36000 -22759.403 -22759.403 -22918.423 -22918.423 307.63442 307.63442 60659.801 60659.801 829.41794 829.41794 37000 -22759.756 -22759.756 -22923.251 -22923.251 316.29321 316.29321 60685.376 60685.376 -993.95462 -993.95462 Loop time of 212.104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.918 hours/ns, 4.715 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.05 | 211.05 | 211.05 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15847 | 0.15847 | 0.15847 | 0.0 | 0.07 Output | 0.00019366 | 0.00019366 | 0.00019366 | 0.0 | 0.00 Modify | 0.78824 | 0.78824 | 0.78824 | 0.0 | 0.37 Other | | 0.1021 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311956 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885011267671, Press = -0.0420105888195024 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 37000 -22759.756 -22759.756 -22923.251 -22923.251 316.29321 316.29321 60685.376 60685.376 -993.95462 -993.95462 38000 -22758.537 -22758.537 -22919.597 -22919.597 311.58128 311.58128 60705.457 60705.457 -1436.2698 -1436.2698 Loop time of 211.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.636 hours/ns, 4.737 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 | 210.03 | 210.03 | 210.03 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.08 Output | 0.0013418 | 0.0013418 | 0.0013418 | 0.0 | 0.00 Modify | 0.79128 | 0.79128 | 0.79128 | 0.0 | 0.37 Other | | 0.102 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.804043415556, Press = 0.276066660120238 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 38000 -22758.537 -22758.537 -22919.597 -22919.597 311.58128 311.58128 60705.457 60705.457 -1436.2698 -1436.2698 39000 -22752.619 -22752.619 -22914.947 -22914.947 314.03457 314.03457 60640.417 60640.417 2194.2514 2194.2514 Loop time of 218.268 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.630 hours/ns, 4.582 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 | 217.18 | 217.18 | 217.18 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.07 Output | 0.00019339 | 0.00019339 | 0.00019339 | 0.0 | 0.00 Modify | 0.82472 | 0.82472 | 0.82472 | 0.0 | 0.38 Other | | 0.1034 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311946 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852930632484, Press = 2.99542677896634 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 39000 -22752.619 -22752.619 -22914.947 -22914.947 314.03457 314.03457 60640.417 60640.417 2194.2514 2194.2514 40000 -22757.493 -22757.493 -22920.197 -22920.197 314.76258 314.76258 60651.995 60651.995 955.96309 955.96309 Loop time of 188.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.280 hours/ns, 5.313 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 | 187.29 | 187.29 | 187.29 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14115 | 0.14115 | 0.14115 | 0.0 | 0.07 Output | 0.00019177 | 0.00019177 | 0.00019177 | 0.0 | 0.00 Modify | 0.67706 | 0.67706 | 0.67706 | 0.0 | 0.36 Other | | 0.09472 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311952 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827501850808, Press = -0.182239069367952 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 40000 -22757.493 -22757.493 -22920.197 -22920.197 314.76258 314.76258 60651.995 60651.995 955.96309 955.96309 41000 -22758.153 -22758.153 -22917.349 -22917.349 307.97614 307.97614 60672.119 60672.119 429.94512 429.94512 Loop time of 193.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.666 hours/ns, 5.176 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 | 192.26 | 192.26 | 192.26 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14525 | 0.14525 | 0.14525 | 0.0 | 0.08 Output | 0.0001958 | 0.0001958 | 0.0001958 | 0.0 | 0.00 Modify | 0.69944 | 0.69944 | 0.69944 | 0.0 | 0.36 Other | | 0.0964 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311968 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827501268885, Press = 0.428214977579891 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 41000 -22758.153 -22758.153 -22917.349 -22917.349 307.97614 307.97614 60672.119 60672.119 429.94512 429.94512 42000 -22754.842 -22754.842 -22918.754 -22918.754 317.09777 317.09777 60708.467 60708.467 -1497.7213 -1497.7213 Loop time of 221.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.403 hours/ns, 4.524 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 | 219.94 | 219.94 | 219.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16437 | 0.16437 | 0.16437 | 0.0 | 0.07 Output | 0.00019719 | 0.00019719 | 0.00019719 | 0.0 | 0.00 Modify | 0.83536 | 0.83536 | 0.83536 | 0.0 | 0.38 Other | | 0.1049 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311970 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.9925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830727053604, Press = 0.498870574973091 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 42000 -22754.842 -22754.842 -22918.754 -22918.754 317.09777 317.09777 60708.467 60708.467 -1497.7213 -1497.7213 43000 -22755.992 -22755.992 -22917.217 -22917.217 311.90057 311.90057 60676.267 60676.267 231.40525 231.40525 Loop time of 217.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.495 hours/ns, 4.592 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 | 216.69 | 216.69 | 216.69 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.07 Output | 0.0002365 | 0.0002365 | 0.0002365 | 0.0 | 0.00 Modify | 0.82235 | 0.82235 | 0.82235 | 0.0 | 0.38 Other | | 0.1043 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311980 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876240130562, Press = 1.74480695993232 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 43000 -22755.992 -22755.992 -22917.217 -22917.217 311.90057 311.90057 60676.267 60676.267 231.40525 231.40525 44000 -22757.314 -22757.314 -22917.52 -22917.52 309.93086 309.93086 60610.527 60610.527 3244.9552 3244.9552 Loop time of 201.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.898 hours/ns, 4.969 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 | 200.24 | 200.24 | 200.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.08 Output | 0.0001913 | 0.0001913 | 0.0001913 | 0.0 | 0.00 Modify | 0.73972 | 0.73972 | 0.73972 | 0.0 | 0.37 Other | | 0.09859 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311912 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868798640937, Press = 0.229888655287929 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 44000 -22757.314 -22757.314 -22917.52 -22917.52 309.93086 309.93086 60610.527 60610.527 3244.9552 3244.9552 45000 -22759.163 -22759.163 -22919.795 -22919.795 310.75268 310.75268 60683.647 60683.647 -444.0142 -444.0142 Loop time of 206.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.236 hours/ns, 4.853 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 | 205.03 | 205.03 | 205.03 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.07 Output | 0.00019435 | 0.00019435 | 0.00019435 | 0.0 | 0.00 Modify | 0.76103 | 0.76103 | 0.76103 | 0.0 | 0.37 Other | | 0.1012 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311968 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836237476828, Press = 0.335434095997736 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 45000 -22759.163 -22759.163 -22919.795 -22919.795 310.75268 310.75268 60683.647 60683.647 -444.0142 -444.0142 46000 -22760.399 -22760.399 -22921.754 -22921.754 312.15198 312.15198 60662.721 60662.721 307.80143 307.80143 Loop time of 190.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.877 hours/ns, 5.253 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 | 189.43 | 189.43 | 189.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14237 | 0.14237 | 0.14237 | 0.0 | 0.07 Output | 0.00019142 | 0.00019142 | 0.00019142 | 0.0 | 0.00 Modify | 0.68669 | 0.68669 | 0.68669 | 0.0 | 0.36 Other | | 0.09523 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834419534931, Press = 0.839849681440458 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 46000 -22760.399 -22760.399 -22921.754 -22921.754 312.15198 312.15198 60662.721 60662.721 307.80143 307.80143 47000 -22755.86 -22755.86 -22919.716 -22919.716 316.99143 316.99143 60689.153 60689.153 -669.58416 -669.58416 Loop time of 191.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.238 hours/ns, 5.218 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 | 190.72 | 190.72 | 190.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.145 | 0.145 | 0.145 | 0.0 | 0.08 Output | 0.00023332 | 0.00023332 | 0.00023332 | 0.0 | 0.00 Modify | 0.69801 | 0.69801 | 0.69801 | 0.0 | 0.36 Other | | 0.09692 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311958 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801302600567, Press = 0.957042159664142 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 47000 -22755.86 -22755.86 -22919.716 -22919.716 316.99143 316.99143 60689.153 60689.153 -669.58416 -669.58416 48000 -22762.209 -22762.209 -22921.572 -22921.572 308.29781 308.29781 60632.845 60632.845 1548.9188 1548.9188 Loop time of 188.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.314 hours/ns, 5.310 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 | 187.41 | 187.41 | 187.41 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14442 | 0.14442 | 0.14442 | 0.0 | 0.08 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.67721 | 0.67721 | 0.67721 | 0.0 | 0.36 Other | | 0.09556 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311976 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.775333065556, Press = -1.24810793428003 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 48000 -22762.209 -22762.209 -22921.572 -22921.572 308.29781 308.29781 60632.845 60632.845 1548.9188 1548.9188 49000 -22752.944 -22752.944 -22917.408 -22917.408 318.16576 318.16576 60714.462 60714.462 -1506.2585 -1506.2585 Loop time of 189.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.626 hours/ns, 5.278 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 | 188.53 | 188.53 | 188.53 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14625 | 0.14625 | 0.14625 | 0.0 | 0.08 Output | 0.00019221 | 0.00019221 | 0.00019221 | 0.0 | 0.00 Modify | 0.68235 | 0.68235 | 0.68235 | 0.0 | 0.36 Other | | 0.09487 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311958 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.790749723394, Press = 1.6913388623729 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 49000 -22752.944 -22752.944 -22917.408 -22917.408 318.16576 318.16576 60714.462 60714.462 -1506.2585 -1506.2585 50000 -22757.053 -22757.053 -22920.705 -22920.705 316.59591 316.59591 60634.121 60634.121 1826.2734 1826.2734 Loop time of 188.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.400 hours/ns, 5.301 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 | 187.72 | 187.72 | 187.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14467 | 0.14467 | 0.14467 | 0.0 | 0.08 Output | 0.00019347 | 0.00019347 | 0.00019347 | 0.0 | 0.00 Modify | 0.67942 | 0.67942 | 0.67942 | 0.0 | 0.36 Other | | 0.09467 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.800618493501, Press = -0.0584844694347753 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 50000 -22757.053 -22757.053 -22920.705 -22920.705 316.59591 316.59591 60634.121 60634.121 1826.2734 1826.2734 51000 -22765.032 -22765.032 -22925.061 -22925.061 309.58683 309.58683 60682.083 60682.083 -1143.9846 -1143.9846 Loop time of 197.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.892 hours/ns, 5.060 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 | 196.64 | 196.64 | 196.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.08 Output | 0.00019415 | 0.00019415 | 0.00019415 | 0.0 | 0.00 Modify | 0.7239 | 0.7239 | 0.7239 | 0.0 | 0.37 Other | | 0.09885 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311974 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.9935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816780781835, Press = 0.327796641461644 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 51000 -22765.032 -22765.032 -22925.061 -22925.061 309.58683 309.58683 60682.083 60682.083 -1143.9846 -1143.9846 52000 -22756.961 -22756.961 -22918.837 -22918.837 313.16016 313.16016 60658.931 60658.931 931.54014 931.54014 Loop time of 187.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.026 hours/ns, 5.339 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 | 186.38 | 186.38 | 186.38 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14252 | 0.14252 | 0.14252 | 0.0 | 0.08 Output | 0.00023506 | 0.00023506 | 0.00023506 | 0.0 | 0.00 Modify | 0.67577 | 0.67577 | 0.67577 | 0.0 | 0.36 Other | | 0.09516 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801331410353, Press = 0.515992483019203 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 52000 -22756.961 -22756.961 -22918.837 -22918.837 313.16016 313.16016 60658.931 60658.931 931.54014 931.54014 53000 -22754.157 -22754.157 -22917.475 -22917.475 315.94973 315.94973 60685.218 60685.218 -151.70103 -151.70103 Loop time of 187.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.056 hours/ns, 5.336 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 | 186.49 | 186.49 | 186.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14338 | 0.14338 | 0.14338 | 0.0 | 0.08 Output | 0.00019256 | 0.00019256 | 0.00019256 | 0.0 | 0.00 Modify | 0.67387 | 0.67387 | 0.67387 | 0.0 | 0.36 Other | | 0.0949 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311962 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827868891719, Press = 0.477860513233009 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 53000 -22754.157 -22754.157 -22917.475 -22917.475 315.94973 315.94973 60685.218 60685.218 -151.70103 -151.70103 54000 -22760.457 -22760.457 -22920.466 -22920.466 309.54805 309.54805 60697.334 60697.334 -1115.4205 -1115.4205 Loop time of 190.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.805 hours/ns, 5.260 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 | 189.17 | 189.17 | 189.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.08 Output | 0.00019381 | 0.00019381 | 0.00019381 | 0.0 | 0.00 Modify | 0.68746 | 0.68746 | 0.68746 | 0.0 | 0.36 Other | | 0.09591 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311946 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860417402004, Press = 1.54527954913158 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 54000 -22760.457 -22760.457 -22920.466 -22920.466 309.54805 309.54805 60697.334 60697.334 -1115.4205 -1115.4205 55000 -22762.383 -22762.383 -22915.98 -22915.98 297.14429 297.14429 60618.261 60618.261 2995.8624 2995.8624 Loop time of 198.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.039 hours/ns, 5.047 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 | 197.17 | 197.17 | 197.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.08 Output | 0.00023753 | 0.00023753 | 0.00023753 | 0.0 | 0.00 Modify | 0.72634 | 0.72634 | 0.72634 | 0.0 | 0.37 Other | | 0.09908 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311952 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866362582045, Press = 0.843673791946247 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 55000 -22762.383 -22762.383 -22915.98 -22915.98 297.14429 297.14429 60618.261 60618.261 2995.8624 2995.8624 56000 -22758.993 -22758.993 -22919.273 -22919.273 310.07345 310.07345 60699.67 60699.67 -1152.4645 -1152.4645 Loop time of 197.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.438 ns/day, 54.777 hours/ns, 5.071 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 | 196.23 | 196.23 | 196.23 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.08 Output | 0.00019037 | 0.00019037 | 0.00019037 | 0.0 | 0.00 Modify | 0.71857 | 0.71857 | 0.71857 | 0.0 | 0.36 Other | | 0.09569 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876671312681, Press = 0.212976613445479 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 56000 -22758.993 -22758.993 -22919.273 -22919.273 310.07345 310.07345 60699.67 60699.67 -1152.4645 -1152.4645 57000 -22756.491 -22756.491 -22917.183 -22917.183 310.86827 310.86827 60646.604 60646.604 1576.2846 1576.2846 Loop time of 203.483 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.523 hours/ns, 4.914 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 | 202.48 | 202.48 | 202.48 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.07 Output | 0.00025041 | 0.00025041 | 0.00025041 | 0.0 | 0.00 Modify | 0.74995 | 0.74995 | 0.74995 | 0.0 | 0.37 Other | | 0.09931 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311964 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846697401171, Press = 0.520510532991749 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 57000 -22756.491 -22756.491 -22917.183 -22917.183 310.86827 310.86827 60646.604 60646.604 1576.2846 1576.2846 58000 -22760.61 -22760.61 -22922.961 -22922.961 314.07959 314.07959 60651.297 60651.297 701.58467 701.58467 Loop time of 198.405 on 1 procs for 1000 steps with 4000 atoms Performance: 0.435 ns/day, 55.113 hours/ns, 5.040 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 | 197.43 | 197.43 | 197.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.08 Output | 0.00019296 | 0.00019296 | 0.00019296 | 0.0 | 0.00 Modify | 0.72871 | 0.72871 | 0.72871 | 0.0 | 0.37 Other | | 0.0985 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311946 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837358449523, Press = 0.432475456293179 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 58000 -22760.61 -22760.61 -22922.961 -22922.961 314.07959 314.07959 60651.297 60651.297 701.58467 701.58467 59000 -22755.978 -22755.978 -22918.773 -22918.773 314.93876 314.93876 60732.226 60732.226 -2539.2863 -2539.2863 Loop time of 187.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.962 hours/ns, 5.346 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 | 186.14 | 186.14 | 186.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14335 | 0.14335 | 0.14335 | 0.0 | 0.08 Output | 0.00019337 | 0.00019337 | 0.00019337 | 0.0 | 0.00 Modify | 0.67896 | 0.67896 | 0.67896 | 0.0 | 0.36 Other | | 0.09498 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311976 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82398167793, Press = 0.676456314864946 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 59000 -22755.978 -22755.978 -22918.773 -22918.773 314.93876 314.93876 60732.226 60732.226 -2539.2863 -2539.2863 60000 -22752.627 -22752.627 -22919.785 -22919.785 323.37861 323.37861 60664.869 60664.869 529.59866 529.59866 Loop time of 187.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.113 hours/ns, 5.330 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 | 186.69 | 186.69 | 186.69 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14384 | 0.14384 | 0.14384 | 0.0 | 0.08 Output | 0.00019519 | 0.00019519 | 0.00019519 | 0.0 | 0.00 Modify | 0.6802 | 0.6802 | 0.6802 | 0.0 | 0.36 Other | | 0.09525 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311970 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.9925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837662776405, Press = 1.4883967135567 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 60000 -22752.627 -22752.627 -22919.785 -22919.785 323.37861 323.37861 60664.869 60664.869 529.59866 529.59866 61000 -22757.942 -22757.942 -22920.896 -22920.896 315.24496 315.24496 60649.625 60649.625 938.44919 938.44919 Loop time of 187.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.103 hours/ns, 5.331 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 | 186.65 | 186.65 | 186.65 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14402 | 0.14402 | 0.14402 | 0.0 | 0.08 Output | 0.00019387 | 0.00019387 | 0.00019387 | 0.0 | 0.00 Modify | 0.6778 | 0.6778 | 0.6778 | 0.0 | 0.36 Other | | 0.09595 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311974 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.9935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878498226654, Press = -0.50604246407351 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 61000 -22757.942 -22757.942 -22920.896 -22920.896 315.24496 315.24496 60649.625 60649.625 938.44919 938.44919 62000 -22753.507 -22753.507 -22914.3 -22914.3 311.06562 311.06562 60716.387 60716.387 -1328.159 -1328.159 Loop time of 187.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.043 hours/ns, 5.337 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 | 186.44 | 186.44 | 186.44 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1441 | 0.1441 | 0.1441 | 0.0 | 0.08 Output | 0.00024551 | 0.00024551 | 0.00024551 | 0.0 | 0.00 Modify | 0.67785 | 0.67785 | 0.67785 | 0.0 | 0.36 Other | | 0.09443 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311964 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902949560558, Press = 1.40695979019181 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 62000 -22753.507 -22753.507 -22914.3 -22914.3 311.06562 311.06562 60716.387 60716.387 -1328.159 -1328.159 63000 -22756.913 -22756.913 -22919.731 -22919.731 314.98322 314.98322 60673.399 60673.399 -7.5335642 -7.5335642 Loop time of 187.668 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.130 hours/ns, 5.329 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 | 186.75 | 186.75 | 186.75 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14485 | 0.14485 | 0.14485 | 0.0 | 0.08 Output | 0.00018992 | 0.00018992 | 0.00018992 | 0.0 | 0.00 Modify | 0.67853 | 0.67853 | 0.67853 | 0.0 | 0.36 Other | | 0.09503 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311924 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933728663646, Press = -0.00203901410018192 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 63000 -22756.913 -22756.913 -22919.731 -22919.731 314.98322 314.98322 60673.399 60673.399 -7.5335642 -7.5335642 64000 -22756.363 -22756.363 -22919.163 -22919.163 314.94822 314.94822 60680.847 60680.847 -270.91301 -270.91301 Loop time of 187.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.048 hours/ns, 5.337 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 | 186.45 | 186.45 | 186.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14454 | 0.14454 | 0.14454 | 0.0 | 0.08 Output | 0.00019375 | 0.00019375 | 0.00019375 | 0.0 | 0.00 Modify | 0.67922 | 0.67922 | 0.67922 | 0.0 | 0.36 Other | | 0.09597 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311924 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908633968995, Press = 0.580812105469142 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 64000 -22756.363 -22756.363 -22919.163 -22919.163 314.94822 314.94822 60680.847 60680.847 -270.91301 -270.91301 65000 -22764.721 -22764.721 -22922.177 -22922.177 304.60964 304.60964 60664.076 60664.076 10.006216 10.006216 Loop time of 187.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.047 hours/ns, 5.337 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 | 186.45 | 186.45 | 186.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14389 | 0.14389 | 0.14389 | 0.0 | 0.08 Output | 0.00019251 | 0.00019251 | 0.00019251 | 0.0 | 0.00 Modify | 0.67719 | 0.67719 | 0.67719 | 0.0 | 0.36 Other | | 0.09562 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311956 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887741262943, Press = 0.249514516182941 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 65000 -22764.721 -22764.721 -22922.177 -22922.177 304.60964 304.60964 60664.076 60664.076 10.006216 10.006216 66000 -22753.35 -22753.35 -22918.208 -22918.208 318.92826 318.92826 60718.288 60718.288 -1887.5858 -1887.5858 Loop time of 187.469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.075 hours/ns, 5.334 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 | 186.55 | 186.55 | 186.55 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14366 | 0.14366 | 0.14366 | 0.0 | 0.08 Output | 0.00019331 | 0.00019331 | 0.00019331 | 0.0 | 0.00 Modify | 0.6805 | 0.6805 | 0.6805 | 0.0 | 0.36 Other | | 0.09654 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311972 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878412089721, Press = 0.539252120761943 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 66000 -22753.35 -22753.35 -22918.208 -22918.208 318.92826 318.92826 60718.288 60718.288 -1887.5858 -1887.5858 67000 -22757.293 -22757.293 -22921.156 -22921.156 317.0029 317.0029 60639.977 60639.977 1338.3012 1338.3012 Loop time of 187.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.145 hours/ns, 5.327 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 | 186.8 | 186.8 | 186.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.08 Output | 0.000194 | 0.000194 | 0.000194 | 0.0 | 0.00 Modify | 0.68307 | 0.68307 | 0.68307 | 0.0 | 0.36 Other | | 0.09601 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311958 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873817187483, Press = 1.09105574186653 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 67000 -22757.293 -22757.293 -22921.156 -22921.156 317.0029 317.0029 60639.977 60639.977 1338.3012 1338.3012 68000 -22756.34 -22756.34 -22918.828 -22918.828 314.34297 314.34297 60706.676 60706.676 -1472.9607 -1472.9607 Loop time of 187.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.196 hours/ns, 5.322 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 | 186.99 | 186.99 | 186.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.08 Output | 0.00019195 | 0.00019195 | 0.00019195 | 0.0 | 0.00 Modify | 0.67949 | 0.67949 | 0.67949 | 0.0 | 0.36 Other | | 0.09783 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893045520191, Press = -0.0965555437434973 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 68000 -22756.34 -22756.34 -22918.828 -22918.828 314.34297 314.34297 60706.676 60706.676 -1472.9607 -1472.9607 69000 -22755.565 -22755.565 -22920.509 -22920.509 319.09536 319.09536 60670.99 60670.99 82.808818 82.808818 Loop time of 187.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.132 hours/ns, 5.328 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 | 186.76 | 186.76 | 186.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14264 | 0.14264 | 0.14264 | 0.0 | 0.08 Output | 0.00050936 | 0.00050936 | 0.00050936 | 0.0 | 0.00 Modify | 0.68002 | 0.68002 | 0.68002 | 0.0 | 0.36 Other | | 0.09648 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892525448771, Press = 0.466372087010929 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 69000 -22755.565 -22755.565 -22920.509 -22920.509 319.09536 319.09536 60670.99 60670.99 82.808818 82.808818 70000 -22757.124 -22757.124 -22919.682 -22919.682 314.47897 314.47897 60689.706 60689.706 -754.07046 -754.07046 Loop time of 187.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.145 hours/ns, 5.327 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 | 186.8 | 186.8 | 186.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14274 | 0.14274 | 0.14274 | 0.0 | 0.08 Output | 0.00019271 | 0.00019271 | 0.00019271 | 0.0 | 0.00 Modify | 0.68074 | 0.68074 | 0.68074 | 0.0 | 0.36 Other | | 0.09564 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311968 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929954082783, Press = -0.212669067185861 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 70000 -22757.124 -22757.124 -22919.682 -22919.682 314.47897 314.47897 60689.706 60689.706 -754.07046 -754.07046 71000 -22754.542 -22754.542 -22918.16 -22918.16 316.52979 316.52979 60658.618 60658.618 960.33429 960.33429 Loop time of 187.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.097 hours/ns, 5.332 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 | 186.63 | 186.63 | 186.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14431 | 0.14431 | 0.14431 | 0.0 | 0.08 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.68113 | 0.68113 | 0.68113 | 0.0 | 0.36 Other | | 0.09548 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311958 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931640391079, Press = 0.762289760782708 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 71000 -22754.542 -22754.542 -22918.16 -22918.16 316.52979 316.52979 60658.618 60658.618 960.33429 960.33429 72000 -22755.334 -22755.334 -22916.564 -22916.564 311.90978 311.90978 60692.466 60692.466 -439.85235 -439.85235 Loop time of 187.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.088 hours/ns, 5.333 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 | 186.6 | 186.6 | 186.6 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14393 | 0.14393 | 0.14393 | 0.0 | 0.08 Output | 0.00023899 | 0.00023899 | 0.00023899 | 0.0 | 0.00 Modify | 0.68098 | 0.68098 | 0.68098 | 0.0 | 0.36 Other | | 0.09624 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311956 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946554412782, Press = 0.413130437917678 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 72000 -22755.334 -22755.334 -22916.564 -22916.564 311.90978 311.90978 60692.466 60692.466 -439.85235 -439.85235 73000 -22759.344 -22759.344 -22918.259 -22918.259 307.43257 307.43257 60652.421 60652.421 1185.2449 1185.2449 Loop time of 187.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.138 hours/ns, 5.328 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 | 186.78 | 186.78 | 186.78 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14348 | 0.14348 | 0.14348 | 0.0 | 0.08 Output | 0.00019327 | 0.00019327 | 0.00019327 | 0.0 | 0.00 Modify | 0.67728 | 0.67728 | 0.67728 | 0.0 | 0.36 Other | | 0.0965 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948035487861, Press = 0.657076570298602 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 73000 -22759.344 -22759.344 -22918.259 -22918.259 307.43257 307.43257 60652.421 60652.421 1185.2449 1185.2449 74000 -22756.112 -22756.112 -22915.96 -22915.96 309.23664 309.23664 60674.287 60674.287 361.33335 361.33335 Loop time of 187.135 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.982 hours/ns, 5.344 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 | 186.22 | 186.22 | 186.22 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.08 Output | 0.00024705 | 0.00024705 | 0.00024705 | 0.0 | 0.00 Modify | 0.68115 | 0.68115 | 0.68115 | 0.0 | 0.36 Other | | 0.09602 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93239281281, Press = -0.239674931720827 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 74000 -22756.112 -22756.112 -22915.96 -22915.96 309.23664 309.23664 60674.287 60674.287 361.33335 361.33335 75000 -22764.272 -22764.272 -22921.41 -22921.41 303.99472 303.99472 60682.402 60682.402 -791.01247 -791.01247 Loop time of 187.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.093 hours/ns, 5.332 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 | 186.61 | 186.61 | 186.61 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14335 | 0.14335 | 0.14335 | 0.0 | 0.08 Output | 0.00019414 | 0.00019414 | 0.00019414 | 0.0 | 0.00 Modify | 0.67938 | 0.67938 | 0.67938 | 0.0 | 0.36 Other | | 0.09678 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925087158748, Press = 0.622803761542659 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 75000 -22764.272 -22764.272 -22921.41 -22921.41 303.99472 303.99472 60682.402 60682.402 -791.01247 -791.01247 76000 -22756.416 -22756.416 -22918.305 -22918.305 313.18641 313.18641 60632.565 60632.565 2045.6133 2045.6133 Loop time of 187.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.067 hours/ns, 5.335 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 | 186.52 | 186.52 | 186.52 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14261 | 0.14261 | 0.14261 | 0.0 | 0.08 Output | 0.00019512 | 0.00019512 | 0.00019512 | 0.0 | 0.00 Modify | 0.67929 | 0.67929 | 0.67929 | 0.0 | 0.36 Other | | 0.09637 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311940 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895989816782, Press = 0.811315121398238 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 76000 -22756.416 -22756.416 -22918.305 -22918.305 313.18641 313.18641 60632.565 60632.565 2045.6133 2045.6133 77000 -22760.37 -22760.37 -22920.954 -22920.954 310.66149 310.66149 60700.137 60700.137 -1414.2501 -1414.2501 Loop time of 187.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.057 hours/ns, 5.336 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 | 186.49 | 186.49 | 186.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14253 | 0.14253 | 0.14253 | 0.0 | 0.08 Output | 0.00019144 | 0.00019144 | 0.00019144 | 0.0 | 0.00 Modify | 0.67911 | 0.67911 | 0.67911 | 0.0 | 0.36 Other | | 0.09696 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311956 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894411542991, Press = -0.0188083645348937 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 77000 -22760.37 -22760.37 -22920.954 -22920.954 310.66149 310.66149 60700.137 60700.137 -1414.2501 -1414.2501 78000 -22755.598 -22755.598 -22918.817 -22918.817 315.75813 315.75813 60675.282 60675.282 -20.376372 -20.376372 Loop time of 187.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.005 hours/ns, 5.341 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 | 186.3 | 186.3 | 186.3 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14333 | 0.14333 | 0.14333 | 0.0 | 0.08 Output | 0.00019631 | 0.00019631 | 0.00019631 | 0.0 | 0.00 Modify | 0.67963 | 0.67963 | 0.67963 | 0.0 | 0.36 Other | | 0.09612 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311962 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8781226351, Press = 0.979886438697015 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 78000 -22755.598 -22755.598 -22918.817 -22918.817 315.75813 315.75813 60675.282 60675.282 -20.376372 -20.376372 79000 -22760.785 -22760.785 -22920.625 -22920.625 309.2212 309.2212 60646.549 60646.549 1109.7701 1109.7701 Loop time of 187.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.097 hours/ns, 5.332 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 | 186.63 | 186.63 | 186.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14246 | 0.14246 | 0.14246 | 0.0 | 0.08 Output | 0.00019319 | 0.00019319 | 0.00019319 | 0.0 | 0.00 Modify | 0.67913 | 0.67913 | 0.67913 | 0.0 | 0.36 Other | | 0.09606 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872622215027, Press = 0.542866688335584 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 79000 -22760.785 -22760.785 -22920.625 -22920.625 309.2212 309.2212 60646.549 60646.549 1109.7701 1109.7701 80000 -22754.922 -22754.922 -22916.495 -22916.495 312.57437 312.57437 60657.83 60657.83 1078.586 1078.586 Loop time of 187.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.990 hours/ns, 5.343 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 | 186.25 | 186.25 | 186.25 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14245 | 0.14245 | 0.14245 | 0.0 | 0.08 Output | 0.00019819 | 0.00019819 | 0.00019819 | 0.0 | 0.00 Modify | 0.67402 | 0.67402 | 0.67402 | 0.0 | 0.36 Other | | 0.09545 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311972 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885844134286, Press = 0.263287691913779 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 80000 -22754.922 -22754.922 -22916.495 -22916.495 312.57437 312.57437 60657.83 60657.83 1078.586 1078.586 81000 -22756.456 -22756.456 -22916.355 -22916.355 309.33528 309.33528 60711.201 60711.201 -1402.7663 -1402.7663 Loop time of 187.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.097 hours/ns, 5.332 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 | 186.63 | 186.63 | 186.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14126 | 0.14126 | 0.14126 | 0.0 | 0.08 Output | 0.00019392 | 0.00019392 | 0.00019392 | 0.0 | 0.00 Modify | 0.67732 | 0.67732 | 0.67732 | 0.0 | 0.36 Other | | 0.09659 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311952 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884687834871, Press = -0.176702516260214 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 81000 -22756.456 -22756.456 -22916.355 -22916.355 309.33528 309.33528 60711.201 60711.201 -1402.7663 -1402.7663 82000 -22762.95 -22762.95 -22920.853 -22920.853 305.47576 305.47576 60648.921 60648.921 791.70315 791.70315 Loop time of 187.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.059 hours/ns, 5.336 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 | 186.49 | 186.49 | 186.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14392 | 0.14392 | 0.14392 | 0.0 | 0.08 Output | 0.00019107 | 0.00019107 | 0.00019107 | 0.0 | 0.00 Modify | 0.67869 | 0.67869 | 0.67869 | 0.0 | 0.36 Other | | 0.09631 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311950 ave 311950 max 311950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311950 Ave neighs/atom = 77.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873963457502, Press = 0.906126775812983 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 82000 -22762.95 -22762.95 -22920.853 -22920.853 305.47576 305.47576 60648.921 60648.921 791.70315 791.70315 83000 -22756.066 -22756.066 -22918.82 -22918.82 314.85878 314.85878 60682.18 60682.18 -249.58437 -249.58437 Loop time of 187.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.059 hours/ns, 5.336 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 | 186.49 | 186.49 | 186.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.144 | 0.144 | 0.144 | 0.0 | 0.08 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.67931 | 0.67931 | 0.67931 | 0.0 | 0.36 Other | | 0.09614 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311964 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862034892746, Press = 0.0894898093903114 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 83000 -22756.066 -22756.066 -22918.82 -22918.82 314.85878 314.85878 60682.18 60682.18 -249.58437 -249.58437 84000 -22756.242 -22756.242 -22917.521 -22917.521 312.00439 312.00439 60678.663 60678.663 -18.530431 -18.530431 Loop time of 187.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.035 hours/ns, 5.338 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 | 186.41 | 186.41 | 186.41 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14343 | 0.14343 | 0.14343 | 0.0 | 0.08 Output | 0.00024682 | 0.00024682 | 0.00024682 | 0.0 | 0.00 Modify | 0.67826 | 0.67826 | 0.67826 | 0.0 | 0.36 Other | | 0.09707 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845475691303, Press = 0.916716912460903 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 84000 -22756.242 -22756.242 -22917.521 -22917.521 312.00439 312.00439 60678.663 60678.663 -18.530431 -18.530431 85000 -22758.579 -22758.579 -22919.852 -22919.852 311.99385 311.99385 60656.165 60656.165 800.54469 800.54469 Loop time of 187.602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.112 hours/ns, 5.330 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 | 186.68 | 186.68 | 186.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14428 | 0.14428 | 0.14428 | 0.0 | 0.08 Output | 0.00024096 | 0.00024096 | 0.00024096 | 0.0 | 0.00 Modify | 0.68036 | 0.68036 | 0.68036 | 0.0 | 0.36 Other | | 0.09607 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849290129896, Press = 0.172139535290345 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 85000 -22758.579 -22758.579 -22919.852 -22919.852 311.99385 311.99385 60656.165 60656.165 800.54469 800.54469 86000 -22755.229 -22755.229 -22918.314 -22918.314 315.4985 315.4985 60755.815 60755.815 -3566.6913 -3566.6913 Loop time of 187.469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.075 hours/ns, 5.334 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 | 186.55 | 186.55 | 186.55 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 0.08 Output | 0.00019339 | 0.00019339 | 0.00019339 | 0.0 | 0.00 Modify | 0.67823 | 0.67823 | 0.67823 | 0.0 | 0.36 Other | | 0.09662 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311968 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869724857504, Press = -0.0793379819628906 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 86000 -22755.229 -22755.229 -22918.314 -22918.314 315.4985 315.4985 60755.815 60755.815 -3566.6913 -3566.6913 87000 -22761.591 -22761.591 -22920.949 -22920.949 308.28951 308.28951 60648.406 60648.406 1000.8151 1000.8151 Loop time of 187.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.086 hours/ns, 5.333 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 | 186.59 | 186.59 | 186.59 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14311 | 0.14311 | 0.14311 | 0.0 | 0.08 Output | 0.00019211 | 0.00019211 | 0.00019211 | 0.0 | 0.00 Modify | 0.67869 | 0.67869 | 0.67869 | 0.0 | 0.36 Other | | 0.09675 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872604749122, Press = 0.672902595979825 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 87000 -22761.591 -22761.591 -22920.949 -22920.949 308.28951 308.28951 60648.406 60648.406 1000.8151 1000.8151 88000 -22754.322 -22754.322 -22916.427 -22916.427 313.60321 313.60321 60664.628 60664.628 995.42938 995.42938 Loop time of 187.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.080 hours/ns, 5.334 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 | 186.57 | 186.57 | 186.57 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14282 | 0.14282 | 0.14282 | 0.0 | 0.08 Output | 0.00019305 | 0.00019305 | 0.00019305 | 0.0 | 0.00 Modify | 0.67817 | 0.67817 | 0.67817 | 0.0 | 0.36 Other | | 0.09626 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311976 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869049636075, Press = 0.334305479208418 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 88000 -22754.322 -22754.322 -22916.427 -22916.427 313.60321 313.60321 60664.628 60664.628 995.42938 995.42938 89000 -22758.007 -22758.007 -22920.421 -22920.421 314.20167 314.20167 60643.525 60643.525 1439.9272 1439.9272 Loop time of 187.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.072 hours/ns, 5.335 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 | 186.54 | 186.54 | 186.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.08 Output | 0.00024496 | 0.00024496 | 0.00024496 | 0.0 | 0.00 Modify | 0.68023 | 0.68023 | 0.68023 | 0.0 | 0.36 Other | | 0.09621 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311946 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861162177789, Press = 0.33054847930839 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 89000 -22758.007 -22758.007 -22920.421 -22920.421 314.20167 314.20167 60643.525 60643.525 1439.9272 1439.9272 90000 -22753.755 -22753.755 -22914.468 -22914.468 310.90959 310.90959 60705.253 60705.253 -710.7593 -710.7593 Loop time of 187.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.127 hours/ns, 5.329 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 | 186.74 | 186.74 | 186.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14319 | 0.14319 | 0.14319 | 0.0 | 0.08 Output | 0.00019233 | 0.00019233 | 0.00019233 | 0.0 | 0.00 Modify | 0.68032 | 0.68032 | 0.68032 | 0.0 | 0.36 Other | | 0.09667 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311962 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862379812135, Press = 0.0163737174256148 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 90000 -22753.755 -22753.755 -22914.468 -22914.468 310.90959 310.90959 60705.253 60705.253 -710.7593 -710.7593 91000 -22758.92 -22758.92 -22919.431 -22919.431 310.51876 310.51876 60705.81 60705.81 -1486.3131 -1486.3131 Loop time of 187.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.170 hours/ns, 5.325 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 | 186.89 | 186.89 | 186.89 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.08 Output | 0.00019328 | 0.00019328 | 0.00019328 | 0.0 | 0.00 Modify | 0.67923 | 0.67923 | 0.67923 | 0.0 | 0.36 Other | | 0.09528 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885797122004, Press = 0.252215272931985 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 91000 -22758.92 -22758.92 -22919.431 -22919.431 310.51876 310.51876 60705.81 60705.81 -1486.3131 -1486.3131 92000 -22755.579 -22755.579 -22917.178 -22917.178 312.62369 312.62369 60658.238 60658.238 1048.1931 1048.1931 Loop time of 196.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.594 hours/ns, 5.088 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 | 195.57 | 195.57 | 195.57 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.07 Output | 0.00019251 | 0.00019251 | 0.00019251 | 0.0 | 0.00 Modify | 0.71942 | 0.71942 | 0.71942 | 0.0 | 0.37 Other | | 0.0989 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311958 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906175101575, Press = 0.412587067851747 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 92000 -22755.579 -22755.579 -22917.178 -22917.178 312.62369 312.62369 60658.238 60658.238 1048.1931 1048.1931 93000 -22759.651 -22759.651 -22920.439 -22920.439 311.05507 311.05507 60663.002 60663.002 469.46889 469.46889 Loop time of 206.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.337 hours/ns, 4.845 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 | 205.39 | 205.39 | 205.39 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.08 Output | 0.00019323 | 0.00019323 | 0.00019323 | 0.0 | 0.00 Modify | 0.76828 | 0.76828 | 0.76828 | 0.0 | 0.37 Other | | 0.1012 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311940 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88889656791, Press = 0.914775954596517 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 93000 -22759.651 -22759.651 -22920.439 -22920.439 311.05507 311.05507 60663.002 60663.002 469.46889 469.46889 94000 -22758.963 -22758.963 -22918.906 -22918.906 309.42125 309.42125 60644.949 60644.949 1378.974 1378.974 Loop time of 187.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.960 hours/ns, 5.346 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 | 186.14 | 186.14 | 186.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14215 | 0.14215 | 0.14215 | 0.0 | 0.08 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.67437 | 0.67437 | 0.67437 | 0.0 | 0.36 Other | | 0.09526 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879446352074, Press = -0.03030089466946 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 94000 -22758.963 -22758.963 -22918.906 -22918.906 309.42125 309.42125 60644.949 60644.949 1378.974 1378.974 95000 -22756.658 -22756.658 -22920.036 -22920.036 316.06599 316.06599 60689.244 60689.244 -801.89588 -801.89588 Loop time of 188.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.451 hours/ns, 5.296 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 | 187.9 | 187.9 | 187.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14465 | 0.14465 | 0.14465 | 0.0 | 0.08 Output | 0.00019182 | 0.00019182 | 0.00019182 | 0.0 | 0.00 Modify | 0.68028 | 0.68028 | 0.68028 | 0.0 | 0.36 Other | | 0.09455 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311946 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.9865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881319160444, Press = 0.299808754975712 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 95000 -22756.658 -22756.658 -22920.036 -22920.036 316.06599 316.06599 60689.244 60689.244 -801.89588 -801.89588 96000 -22759.799 -22759.799 -22920.803 -22920.803 311.47278 311.47278 60623.901 60623.901 2186.2048 2186.2048 Loop time of 191.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.121 hours/ns, 5.229 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 | 190.3 | 190.3 | 190.3 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 0.08 Output | 0.00024388 | 0.00024388 | 0.00024388 | 0.0 | 0.00 Modify | 0.69715 | 0.69715 | 0.69715 | 0.0 | 0.36 Other | | 0.09513 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869761727771, Press = 0.749103075523717 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 96000 -22759.799 -22759.799 -22920.803 -22920.803 311.47278 311.47278 60623.901 60623.901 2186.2048 2186.2048 97000 -22754.75 -22754.75 -22917.257 -22917.257 314.38033 314.38033 60650.449 60650.449 1464.8793 1464.8793 Loop time of 195.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.403 hours/ns, 5.106 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 | 194.9 | 194.9 | 194.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14772 | 0.14772 | 0.14772 | 0.0 | 0.08 Output | 0.00019399 | 0.00019399 | 0.00019399 | 0.0 | 0.00 Modify | 0.71023 | 0.71023 | 0.71023 | 0.0 | 0.36 Other | | 0.09678 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311990 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.9975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863601911983, Press = -0.0498813290511442 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 97000 -22754.75 -22754.75 -22917.257 -22917.257 314.38033 314.38033 60650.449 60650.449 1464.8793 1464.8793 98000 -22763.145 -22763.145 -22923.477 -22923.477 310.17472 310.17472 60664.44 60664.44 -230.56593 -230.56593 Loop time of 186.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.815 hours/ns, 5.361 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 | 185.63 | 185.63 | 185.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14112 | 0.14112 | 0.14112 | 0.0 | 0.08 Output | 0.00019296 | 0.00019296 | 0.00019296 | 0.0 | 0.00 Modify | 0.67201 | 0.67201 | 0.67201 | 0.0 | 0.36 Other | | 0.0949 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311952 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850782183287, Press = 0.626451985130374 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 98000 -22763.145 -22763.145 -22923.477 -22923.477 310.17472 310.17472 60664.44 60664.44 -230.56593 -230.56593 99000 -22760.724 -22760.724 -22922.796 -22922.796 313.53894 313.53894 60640.697 60640.697 1167.4507 1167.4507 Loop time of 186.745 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.874 hours/ns, 5.355 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 | 185.83 | 185.83 | 185.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 0.08 Output | 0.00019392 | 0.00019392 | 0.00019392 | 0.0 | 0.00 Modify | 0.67396 | 0.67396 | 0.67396 | 0.0 | 0.36 Other | | 0.09492 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311964 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855747647852, Press = 0.0679266946885929 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 99000 -22760.724 -22760.724 -22922.796 -22922.796 313.53894 313.53894 60640.697 60640.697 1167.4507 1167.4507 100000 -22758.192 -22758.192 -22919.087 -22919.087 311.26196 311.26196 60717.027 60717.027 -1988.0317 -1988.0317 Loop time of 186.537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.816 hours/ns, 5.361 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 | 185.63 | 185.63 | 185.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.08 Output | 0.00024251 | 0.00024251 | 0.00024251 | 0.0 | 0.00 Modify | 0.6711 | 0.6711 | 0.6711 | 0.0 | 0.36 Other | | 0.09518 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311974 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.9935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850029020258, Press = 0.582931991550745 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 100000 -22758.192 -22758.192 -22919.087 -22919.087 311.26196 311.26196 60717.027 60717.027 -1988.0317 -1988.0317 101000 -22760.192 -22760.192 -22923.561 -22923.561 316.04899 316.04899 60638.313 60638.313 1206.0877 1206.0877 Loop time of 186.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.894 hours/ns, 5.353 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 | 185.91 | 185.91 | 185.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.08 Output | 0.00019267 | 0.00019267 | 0.00019267 | 0.0 | 0.00 Modify | 0.66952 | 0.66952 | 0.66952 | 0.0 | 0.36 Other | | 0.09572 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311970 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.9925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86429344488, Press = 0.313039997229024 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 101000 -22760.192 -22760.192 -22923.561 -22923.561 316.04899 316.04899 60638.313 60638.313 1206.0877 1206.0877 102000 -22752.541 -22752.541 -22914.7 -22914.7 313.70724 313.70724 60744.606 60744.606 -2694.3132 -2694.3132 Loop time of 186.887 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.913 hours/ns, 5.351 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 | 185.98 | 185.98 | 185.98 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14082 | 0.14082 | 0.14082 | 0.0 | 0.08 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.67242 | 0.67242 | 0.67242 | 0.0 | 0.36 Other | | 0.09493 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866682050979, Press = -0.094753162109943 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 102000 -22752.541 -22752.541 -22914.7 -22914.7 313.70724 313.70724 60744.606 60744.606 -2694.3132 -2694.3132 103000 -22757.47 -22757.47 -22920.53 -22920.53 315.45106 315.45106 60665.766 60665.766 133.1427 133.1427 Loop time of 187.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.015 hours/ns, 5.340 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 | 186.34 | 186.34 | 186.34 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.08 Output | 0.00019267 | 0.00019267 | 0.00019267 | 0.0 | 0.00 Modify | 0.67596 | 0.67596 | 0.67596 | 0.0 | 0.36 Other | | 0.0944 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311950 ave 311950 max 311950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311950 Ave neighs/atom = 77.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867517664065, Press = 0.66476796778033 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 103000 -22757.47 -22757.47 -22920.53 -22920.53 315.45106 315.45106 60665.766 60665.766 133.1427 133.1427 104000 -22755.188 -22755.188 -22918.496 -22918.496 315.92932 315.92932 60666.464 60666.464 543.74898 543.74898 Loop time of 187.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.106 hours/ns, 5.331 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 | 186.67 | 186.67 | 186.67 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14267 | 0.14267 | 0.14267 | 0.0 | 0.08 Output | 0.0001926 | 0.0001926 | 0.0001926 | 0.0 | 0.00 Modify | 0.67385 | 0.67385 | 0.67385 | 0.0 | 0.36 Other | | 0.09533 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311970 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.9925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884782636625, Press = 0.0734399960753071 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 104000 -22755.188 -22755.188 -22918.496 -22918.496 315.92932 315.92932 60666.464 60666.464 543.74898 543.74898 105000 -22758.808 -22758.808 -22917.36 -22917.36 306.72826 306.72826 60662.701 60662.701 709.12687 709.12687 Loop time of 186.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.874 hours/ns, 5.355 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 | 185.84 | 185.84 | 185.84 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14121 | 0.14121 | 0.14121 | 0.0 | 0.08 Output | 0.00019425 | 0.00019425 | 0.00019425 | 0.0 | 0.00 Modify | 0.67189 | 0.67189 | 0.67189 | 0.0 | 0.36 Other | | 0.09491 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311952 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891735065065, Press = 0.540882235949046 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 105000 -22758.808 -22758.808 -22917.36 -22917.36 306.72826 306.72826 60662.701 60662.701 709.12687 709.12687 106000 -22750.29 -22750.29 -22912.73 -22912.73 314.2522 314.2522 60646.985 60646.985 2184.2901 2184.2901 Loop time of 200.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.827 hours/ns, 4.976 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 | 199.99 | 199.99 | 199.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15169 | 0.15169 | 0.15169 | 0.0 | 0.08 Output | 0.00032051 | 0.00032051 | 0.00032051 | 0.0 | 0.00 Modify | 0.73729 | 0.73729 | 0.73729 | 0.0 | 0.37 Other | | 0.09855 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311952 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915061768316, Press = 0.171359564796078 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 106000 -22750.29 -22750.29 -22912.73 -22912.73 314.2522 314.2522 60646.985 60646.985 2184.2901 2184.2901 107000 -22757.364 -22757.364 -22919.762 -22919.762 314.17029 314.17029 60684.591 60684.591 -489.46803 -489.46803 Loop time of 195.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.203 hours/ns, 5.125 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 | 194.18 | 194.18 | 194.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.08 Output | 0.00019879 | 0.00019879 | 0.00019879 | 0.0 | 0.00 Modify | 0.70839 | 0.70839 | 0.70839 | 0.0 | 0.36 Other | | 0.09544 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311918 ave 311918 max 311918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311918 Ave neighs/atom = 77.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918061539466, Press = 0.221858729414078 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 107000 -22757.364 -22757.364 -22919.762 -22919.762 314.17029 314.17029 60684.591 60684.591 -489.46803 -489.46803 108000 -22753.739 -22753.739 -22917.97 -22917.97 317.71695 317.71695 60674.813 60674.813 233.77339 233.77339 Loop time of 187.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.005 hours/ns, 5.341 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 | 186.31 | 186.31 | 186.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14177 | 0.14177 | 0.14177 | 0.0 | 0.08 Output | 0.00019319 | 0.00019319 | 0.00019319 | 0.0 | 0.00 Modify | 0.67112 | 0.67112 | 0.67112 | 0.0 | 0.36 Other | | 0.09592 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311958 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.9895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940054000916, Press = 0.399456807657444 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 108000 -22753.739 -22753.739 -22917.97 -22917.97 317.71695 317.71695 60674.813 60674.813 233.77339 233.77339 109000 -22759.536 -22759.536 -22919.535 -22919.535 309.52854 309.52854 60647.771 60647.771 1234.905 1234.905 Loop time of 186.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.865 hours/ns, 5.356 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 | 185.8 | 185.8 | 185.8 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14068 | 0.14068 | 0.14068 | 0.0 | 0.08 Output | 0.00019515 | 0.00019515 | 0.00019515 | 0.0 | 0.00 Modify | 0.67296 | 0.67296 | 0.67296 | 0.0 | 0.36 Other | | 0.09645 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311966 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.9915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945456531512, Press = 0.166830902534129 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 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 109000 -22759.536 -22759.536 -22919.535 -22919.535 309.52854 309.52854 60647.771 60647.771 1234.905 1234.905 110000 -22751.876 -22751.876 -22915.128 -22915.128 315.82208 315.82208 60707.673 60707.673 -888.73466 -888.73466 Loop time of 186.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.920 hours/ns, 5.350 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 | 186 | 186 | 186 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 0.08 Output | 0.00019548 | 0.00019548 | 0.00019548 | 0.0 | 0.00 Modify | 0.67251 | 0.67251 | 0.67251 | 0.0 | 0.36 Other | | 0.09551 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 60675.1875475276 LAMMPS calculation completed