LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.8890873 3.8890873 3.8890873 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890873 38.890873 38.890873) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 58822.4450444068 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_068985622065_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15488.467 -15488.467 -15640 -15640 293.15 293.15 58822.445 58822.445 2751.5822 2751.5822 1000 -15338.793 -15338.793 -15490.498 -15490.498 293.48417 293.48417 59519.827 59519.827 828.75969 828.75969 Loop time of 183.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.472 ns/day, 50.839 hours/ns, 5.464 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 | 182.13 | 182.13 | 182.13 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14376 | 0.14376 | 0.14376 | 0.0 | 0.08 Output | 0.000268 | 0.000268 | 0.000268 | 0.0 | 0.00 Modify | 0.64601 | 0.64601 | 0.64601 | 0.0 | 0.35 Other | | 0.09682 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 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 -15338.793 -15338.793 -15490.498 -15490.498 293.48417 293.48417 59519.827 59519.827 828.75969 828.75969 2000 -15341.35 -15341.35 -15489.903 -15489.903 287.38651 287.38651 59469.441 59469.441 2466.1296 2466.1296 Loop time of 191.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.236 hours/ns, 5.218 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 | 190.77 | 190.77 | 190.77 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.07 Output | 0.00021269 | 0.00021269 | 0.00021269 | 0.0 | 0.00 Modify | 0.63813 | 0.63813 | 0.63813 | 0.0 | 0.33 Other | | 0.09628 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312066.0 ave 312066 max 312066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312066 Ave neighs/atom = 78.016500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 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 -15341.35 -15341.35 -15489.903 -15489.903 287.38651 287.38651 59469.441 59469.441 2466.1296 2466.1296 3000 -15347.044 -15347.044 -15493.844 -15493.844 283.99519 283.99519 59579.246 59579.246 -1439.0192 -1439.0192 Loop time of 204.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.847 hours/ns, 4.886 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 | 203.7 | 203.7 | 203.7 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.07 Output | 0.00031606 | 0.00031606 | 0.00031606 | 0.0 | 0.00 Modify | 0.69991 | 0.69991 | 0.69991 | 0.0 | 0.34 Other | | 0.09994 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312060.0 ave 312060 max 312060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312060 Ave neighs/atom = 78.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 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 -15347.044 -15347.044 -15493.844 -15493.844 283.99519 283.99519 59579.246 59579.246 -1439.0192 -1439.0192 4000 -15337.804 -15337.804 -15495.307 -15495.307 304.70046 304.70046 59583.772 59583.772 -1459.2346 -1459.2346 Loop time of 227.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.330 hours/ns, 4.386 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.9 | 226.9 | 226.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.07 Output | 0.00027169 | 0.00027169 | 0.00027169 | 0.0 | 0.00 Modify | 0.81358 | 0.81358 | 0.81358 | 0.0 | 0.36 Other | | 0.106 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 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 -15337.804 -15337.804 -15495.307 -15495.307 304.70046 304.70046 59583.772 59583.772 -1459.2346 -1459.2346 5000 -15344.804 -15344.804 -15495.78 -15495.78 292.07301 292.07301 59471.959 59471.959 1843.3549 1843.3549 Loop time of 228.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.350 hours/ns, 4.385 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 226.98 | 226.98 | 226.98 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.07 Output | 0.00027607 | 0.00027607 | 0.00027607 | 0.0 | 0.00 Modify | 0.81013 | 0.81013 | 0.81013 | 0.0 | 0.36 Other | | 0.1066 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 289.576066049408, Press = -921.625968892934 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 -15344.804 -15344.804 -15495.78 -15495.78 292.07301 292.07301 59471.959 59471.959 1843.3549 1843.3549 6000 -15341.57 -15341.57 -15492.585 -15492.585 292.14872 292.14872 59519.699 59519.699 562.75649 562.75649 Loop time of 226.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 62.928 hours/ns, 4.414 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.44 | 225.44 | 225.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.07 Output | 0.00022055 | 0.00022055 | 0.00022055 | 0.0 | 0.00 Modify | 0.82562 | 0.82562 | 0.82562 | 0.0 | 0.36 Other | | 0.1059 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.296298336665, Press = -21.9457695775413 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 -15341.57 -15341.57 -15492.585 -15492.585 292.14872 292.14872 59519.699 59519.699 562.75649 562.75649 7000 -15342.864 -15342.864 -15493.556 -15493.556 291.52305 291.52305 59519.897 59519.897 588.75063 588.75063 Loop time of 215.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.926 hours/ns, 4.635 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 | 214.69 | 214.69 | 214.69 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1599 | 0.1599 | 0.1599 | 0.0 | 0.07 Output | 0.00022498 | 0.00022498 | 0.00022498 | 0.0 | 0.00 Modify | 0.77919 | 0.77919 | 0.77919 | 0.0 | 0.36 Other | | 0.1036 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928163764546, Press = -7.49006701779148 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 -15342.864 -15342.864 -15493.556 -15493.556 291.52305 291.52305 59519.897 59519.897 588.75063 588.75063 8000 -15346.53 -15346.53 -15493.652 -15493.652 284.61724 284.61724 59521.171 59521.171 473.75425 473.75425 Loop time of 225.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.573 hours/ns, 4.439 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 | 224.17 | 224.17 | 224.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16534 | 0.16534 | 0.16534 | 0.0 | 0.07 Output | 0.00017813 | 0.00017813 | 0.00017813 | 0.0 | 0.00 Modify | 0.82128 | 0.82128 | 0.82128 | 0.0 | 0.36 Other | | 0.107 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.184009698581, Press = -9.50933355807923 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 -15346.53 -15346.53 -15493.652 -15493.652 284.61724 284.61724 59521.171 59521.171 473.75425 473.75425 9000 -15340.892 -15340.892 -15493.831 -15493.831 295.87013 295.87013 59557.906 59557.906 -611.5873 -611.5873 Loop time of 228.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.379 hours/ns, 4.383 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 | 227.05 | 227.05 | 227.05 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16698 | 0.16698 | 0.16698 | 0.0 | 0.07 Output | 0.00021807 | 0.00021807 | 0.00021807 | 0.0 | 0.00 Modify | 0.83602 | 0.83602 | 0.83602 | 0.0 | 0.37 Other | | 0.108 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953421184889, Press = -12.0669289898813 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 -15340.892 -15340.892 -15493.831 -15493.831 295.87013 295.87013 59557.906 59557.906 -611.5873 -611.5873 10000 -15342.493 -15342.493 -15493.663 -15493.663 292.44945 292.44945 59499.688 59499.688 1185.3741 1185.3741 Loop time of 228.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.358 hours/ns, 4.384 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 | 226.99 | 226.99 | 226.99 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16572 | 0.16572 | 0.16572 | 0.0 | 0.07 Output | 0.00017751 | 0.00017751 | 0.00017751 | 0.0 | 0.00 Modify | 0.82896 | 0.82896 | 0.82896 | 0.0 | 0.36 Other | | 0.108 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.069013041432, Press = -12.1659024263325 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 -15342.493 -15342.493 -15493.663 -15493.663 292.44945 292.44945 59499.688 59499.688 1185.3741 1185.3741 11000 -15342.378 -15342.378 -15494.323 -15494.323 293.94801 293.94801 59530.334 59530.334 72.218447 72.218447 Loop time of 193.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.627 hours/ns, 5.180 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 | 192.15 | 192.15 | 192.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14527 | 0.14527 | 0.14527 | 0.0 | 0.08 Output | 0.0001788 | 0.0001788 | 0.0001788 | 0.0 | 0.00 Modify | 0.6674 | 0.6674 | 0.6674 | 0.0 | 0.35 Other | | 0.09629 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312068.0 ave 312068 max 312068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312068 Ave neighs/atom = 78.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905807239541, Press = -2.82310935582591 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 -15342.378 -15342.378 -15494.323 -15494.323 293.94801 293.94801 59530.334 59530.334 72.218447 72.218447 12000 -15344.48 -15344.48 -15496.737 -15496.737 294.55097 294.55097 59589.593 59589.593 -2047.2401 -2047.2401 Loop time of 198.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.073 hours/ns, 5.044 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 | 197.33 | 197.33 | 197.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14825 | 0.14825 | 0.14825 | 0.0 | 0.07 Output | 0.00017943 | 0.00017943 | 0.00017943 | 0.0 | 0.00 Modify | 0.68962 | 0.68962 | 0.68962 | 0.0 | 0.35 Other | | 0.09732 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312072.0 ave 312072 max 312072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312072 Ave neighs/atom = 78.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919985291648, Press = -5.69179586082055 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 -15344.48 -15344.48 -15496.737 -15496.737 294.55097 294.55097 59589.593 59589.593 -2047.2401 -2047.2401 13000 -15341.68 -15341.68 -15495.162 -15495.162 296.92204 296.92204 59563.191 59563.191 -1118.6625 -1118.6625 Loop time of 193.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.774 hours/ns, 5.166 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 | 192.68 | 192.68 | 192.68 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14872 | 0.14872 | 0.14872 | 0.0 | 0.08 Output | 0.00017779 | 0.00017779 | 0.00017779 | 0.0 | 0.00 Modify | 0.66529 | 0.66529 | 0.66529 | 0.0 | 0.34 Other | | 0.09258 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946663673725, Press = -10.5990573586479 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 -15341.68 -15341.68 -15495.162 -15495.162 296.92204 296.92204 59563.191 59563.191 -1118.6625 -1118.6625 14000 -15345.093 -15345.093 -15496.593 -15496.593 293.0882 293.0882 59474.958 59474.958 1550.5607 1550.5607 Loop time of 193.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.621 hours/ns, 5.180 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 | 192.13 | 192.13 | 192.13 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1468 | 0.1468 | 0.1468 | 0.0 | 0.08 Output | 0.00017669 | 0.00017669 | 0.00017669 | 0.0 | 0.00 Modify | 0.66395 | 0.66395 | 0.66395 | 0.0 | 0.34 Other | | 0.09245 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944257264397, Press = -7.34888533343635 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 -15345.093 -15345.093 -15496.593 -15496.593 293.0882 293.0882 59474.958 59474.958 1550.5607 1550.5607 15000 -15342.78 -15342.78 -15493.251 -15493.251 291.09639 291.09639 59508.683 59508.683 910.70937 910.70937 Loop time of 193.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.667 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 | 192.3 | 192.3 | 192.3 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.08 Output | 0.00047678 | 0.00047678 | 0.00047678 | 0.0 | 0.00 Modify | 0.66345 | 0.66345 | 0.66345 | 0.0 | 0.34 Other | | 0.09267 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312060.0 ave 312060 max 312060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312060 Ave neighs/atom = 78.015000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062713842234, Press = -2.37804274149439 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 -15342.78 -15342.78 -15493.251 -15493.251 291.09639 291.09639 59508.683 59508.683 910.70937 910.70937 16000 -15339.24 -15339.24 -15493.611 -15493.611 298.64236 298.64236 59554.907 59554.907 -598.24356 -598.24356 Loop time of 193.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.759 hours/ns, 5.167 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 | 192.63 | 192.63 | 192.63 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.08 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.00 Modify | 0.66436 | 0.66436 | 0.66436 | 0.0 | 0.34 Other | | 0.09307 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046710624053, Press = -3.71111845416324 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 -15339.24 -15339.24 -15493.611 -15493.611 298.64236 298.64236 59554.907 59554.907 -598.24356 -598.24356 17000 -15342.103 -15342.103 -15495.95 -15495.95 297.62903 297.62903 59504.696 59504.696 834.31496 834.31496 Loop time of 209.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.086 hours/ns, 4.782 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 | 208.11 | 208.11 | 208.11 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15538 | 0.15538 | 0.15538 | 0.0 | 0.07 Output | 0.0002717 | 0.0002717 | 0.0002717 | 0.0 | 0.00 Modify | 0.74505 | 0.74505 | 0.74505 | 0.0 | 0.36 Other | | 0.09946 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312072.0 ave 312072 max 312072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312072 Ave neighs/atom = 78.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.040094227507, Press = -2.25018328576331 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 -15342.103 -15342.103 -15495.95 -15495.95 297.62903 297.62903 59504.696 59504.696 834.31496 834.31496 18000 -15342.74 -15342.74 -15496.15 -15496.15 296.78181 296.78181 59551.853 59551.853 -641.61491 -641.61491 Loop time of 227.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.208 hours/ns, 4.395 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 | 226.44 | 226.44 | 226.44 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16697 | 0.16697 | 0.16697 | 0.0 | 0.07 Output | 0.00017982 | 0.00017982 | 0.00017982 | 0.0 | 0.00 Modify | 0.83726 | 0.83726 | 0.83726 | 0.0 | 0.37 Other | | 0.1067 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 59535.0057530315 LAMMPS calculation completed 22971 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 -15381.102 -15381.102 -15512.545 -15512.545 254.28613 254.28613 59449.813 59449.813 68.405293 68.405293 19000 -15384.951 -15384.951 -15514.237 -15514.237 250.11106 250.11106 59480.445 59480.445 -1165.6245 -1165.6245 Loop time of 189.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.508 hours/ns, 5.290 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 | 188.12 | 188.12 | 188.12 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14161 | 0.14161 | 0.14161 | 0.0 | 0.07 Output | 0.00018267 | 0.00018267 | 0.00018267 | 0.0 | 0.00 Modify | 0.66311 | 0.66311 | 0.66311 | 0.0 | 0.35 Other | | 0.09849 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312026.0 ave 312026 max 312026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312026 Ave neighs/atom = 78.006500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896894920362, Press = -4.17796524967539 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 -15384.951 -15384.951 -15514.237 -15514.237 250.11106 250.11106 59480.445 59480.445 -1165.6245 -1165.6245 20000 -15382.935 -15382.935 -15511.375 -15511.375 248.47642 248.47642 59479.185 59479.185 -817.20975 -817.20975 Loop time of 220.904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.362 hours/ns, 4.527 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 | 219.82 | 219.82 | 219.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.07 Output | 0.00018087 | 0.00018087 | 0.00018087 | 0.0 | 0.00 Modify | 0.81481 | 0.81481 | 0.81481 | 0.0 | 0.37 Other | | 0.1077 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911483936671, Press = 0.642576271084109 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 -15382.935 -15382.935 -15511.375 -15511.375 248.47642 248.47642 59479.185 59479.185 -817.20975 -817.20975 21000 -15380.978 -15380.978 -15513.443 -15513.443 256.26214 256.26214 59405.628 59405.628 1468.9116 1468.9116 Loop time of 217.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.479 hours/ns, 4.593 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 | 216.65 | 216.65 | 216.65 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.07 Output | 0.00023095 | 0.00023095 | 0.00023095 | 0.0 | 0.00 Modify | 0.80432 | 0.80432 | 0.80432 | 0.0 | 0.37 Other | | 0.1069 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965710433486, Press = 0.208577010587191 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 -15380.978 -15380.978 -15513.443 -15513.443 256.26214 256.26214 59405.628 59405.628 1468.9116 1468.9116 22000 -15380.758 -15380.758 -15511.597 -15511.597 253.11809 253.11809 59445.697 59445.697 361.42429 361.42429 Loop time of 223.278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.022 hours/ns, 4.479 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 | 222.18 | 222.18 | 222.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.07 Output | 0.00018017 | 0.00018017 | 0.00018017 | 0.0 | 0.00 Modify | 0.82763 | 0.82763 | 0.82763 | 0.0 | 0.37 Other | | 0.1086 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492586326293, Press = 0.125234554726392 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 -15363.416 -15363.416 -15504.892 -15504.892 273.69494 273.69494 59467.91 59467.91 765.77061 765.77061 23000 -15367.656 -15367.656 -15505.258 -15505.258 266.19931 266.19931 59484.858 59484.858 25.403908 25.403908 Loop time of 225.126 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.535 hours/ns, 4.442 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 | 224.02 | 224.02 | 224.02 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1646 | 0.1646 | 0.1646 | 0.0 | 0.07 Output | 0.00018278 | 0.00018278 | 0.00018278 | 0.0 | 0.00 Modify | 0.83274 | 0.83274 | 0.83274 | 0.0 | 0.37 Other | | 0.1086 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434048184508, Press = -2.94423272942737 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 -15367.656 -15367.656 -15505.258 -15505.258 266.19931 266.19931 59484.858 59484.858 25.403908 25.403908 24000 -15360.599 -15360.599 -15502.829 -15502.829 275.15453 275.15453 59477.254 59477.254 717.94437 717.94437 Loop time of 225.389 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.608 hours/ns, 4.437 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 | 224.28 | 224.28 | 224.28 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.07 Output | 0.00029836 | 0.00029836 | 0.00029836 | 0.0 | 0.00 Modify | 0.8393 | 0.8393 | 0.8393 | 0.0 | 0.37 Other | | 0.1075 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381554727904, Press = -1.94436021328287 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 -15360.599 -15360.599 -15502.829 -15502.829 275.15453 275.15453 59477.254 59477.254 717.94437 717.94437 25000 -15363.878 -15363.878 -15503.905 -15503.905 270.89009 270.89009 59460.976 59460.976 1008.9034 1008.9034 Loop time of 225.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.584 hours/ns, 4.438 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 | 224.19 | 224.19 | 224.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.07 Output | 0.00023649 | 0.00023649 | 0.00023649 | 0.0 | 0.00 Modify | 0.83867 | 0.83867 | 0.83867 | 0.0 | 0.37 Other | | 0.1089 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40658300122, Press = -1.01981646039292 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 -15363.878 -15363.878 -15503.905 -15503.905 270.89009 270.89009 59460.976 59460.976 1008.9034 1008.9034 26000 -15361.329 -15361.329 -15503.48 -15503.48 275.00095 275.00095 59518.408 59518.408 -697.88806 -697.88806 Loop time of 225.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.594 hours/ns, 4.438 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time time |%varavg| %total --------------------------------------------------------------- Pair | 229.19 | 229.19 | 229.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16708 | 0.16708 | 0.16708 | 0.0 | 0.07 Output | 0.00022995 | 0.00022995 | 0.00022995 | 0.0 | 0.00 Modify | 0.83946 | 0.83946 | 0.83946 | 0.0 | 0.36 Other | | 0.1094 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312014.0 ave 312014 max 312014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312014 Ave neighs/atom = 78.003500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.647347345111, Press = -1.36086264831433 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 -15307.848 -15307.848 -15477.81 -15477.81 328.80286 328.80286 59530.17 59530.17 2446.6911 2446.6911 27000 -15302.311 -15302.311 -15477.52 -15477.52 338.95378 338.95378 59607.657 59607.657 161.82852 161.82852 Loop time of 230.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.894 hours/ns, 4.348 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 | 228.9 | 228.9 | 228.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16681 | 0.16681 | 0.16681 | 0.0 | 0.07 Output | 0.0001811 | 0.0001811 | 0.0001811 | 0.0 | 0.00 Modify | 0.83704 | 0.83704 | 0.83704 | 0.0 | 0.36 Other | | 0.1096 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.511911763784, Press = -4.09910172238261 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 -15302.311 -15302.311 -15477.52 -15477.52 338.95378 338.95378 59607.657 59607.657 161.82852 161.82852 28000 -15306.485 -15306.485 -15477.703 -15477.703 331.23258 331.23258 59657.353 59657.353 -1524.8765 -1524.8765 Loop time of 230.233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.954 hours/ns, 4.343 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 | 229.12 | 229.12 | 229.12 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16666 | 0.16666 | 0.16666 | 0.0 | 0.07 Output | 0.00017872 | 0.00017872 | 0.00017872 | 0.0 | 0.00 Modify | 0.84127 | 0.84127 | 0.84127 | 0.0 | 0.37 Other | | 0.1095 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312038.0 ave 312038 max 312038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312038 Ave neighs/atom = 78.009500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.468297093097, Press = -2.37834269771953 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 -15306.485 -15306.485 -15477.703 -15477.703 331.23258 331.23258 59657.353 59657.353 -1524.8765 -1524.8765 29000 -15298.596 -15298.596 -15473.19 -15473.19 337.76344 337.76344 59618.199 59618.199 259.75095 259.75095 Loop time of 230.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.964 hours/ns, 4.343 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 | 229.15 | 229.15 | 229.15 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16653 | 0.16653 | 0.16653 | 0.0 | 0.07 Output | 0.00022445 | 0.00022445 | 0.00022445 | 0.0 | 0.00 Modify | 0.8431 | 0.8431 | 0.8431 | 0.0 | 0.37 Other | | 0.1101 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312046.0 ave 312046 max 312046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312046 Ave neighs/atom = 78.011500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.486989193036, Press = -0.870310944810984 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 -15298.596 -15298.596 -15473.19 -15473.19 337.76344 337.76344 59618.199 59618.199 259.75095 259.75095 30000 -15308.73 -15308.73 -15475.504 -15475.504 322.63638 322.63638 59574.874 59574.874 1228.9603 1228.9603 Loop time of 230.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.928 hours/ns, 4.345 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 | 229.03 | 229.03 | 229.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16538 | 0.16538 | 0.16538 | 0.0 | 0.07 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.83326 | 0.83326 | 0.83326 | 0.0 | 0.36 Other | | 0.1088 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311998.0 ave 311998 max 311998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311998 Ave neighs/atom = 77.999500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477213038265, Press = -1.71644064327966 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 -15308.73 -15308.73 -15475.504 -15475.504 322.63638 322.63638 59574.874 59574.874 1228.9603 1228.9603 31000 -15300.744 -15300.744 -15471.668 -15471.668 330.66476 330.66476 59604.716 59604.716 910.33179 910.33179 Loop time of 231.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.249 hours/ns, 4.323 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 | 230.18 | 230.18 | 230.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16776 | 0.16776 | 0.16776 | 0.0 | 0.07 Output | 0.00023506 | 0.00023506 | 0.00023506 | 0.0 | 0.00 Modify | 0.84456 | 0.84456 | 0.84456 | 0.0 | 0.37 Other | | 0.1096 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312066.0 ave 312066 max 312066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312066 Ave neighs/atom = 78.016500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448655236082, Press = -1.9329492035688 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 -15300.744 -15300.744 -15471.668 -15471.668 330.66476 330.66476 59604.716 59604.716 910.33179 910.33179 32000 -15300.317 -15300.317 -15476.565 -15476.565 340.9626 340.9626 59648.095 59648.095 -1042.7773 -1042.7773 Loop time of 231.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.187 hours/ns, 4.328 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 | 229.95 | 229.95 | 229.95 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.07 Output | 0.00018043 | 0.00018043 | 0.00018043 | 0.0 | 0.00 Modify | 0.84383 | 0.84383 | 0.84383 | 0.0 | 0.37 Other | | 0.1112 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312062.0 ave 312062 max 312062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312062 Ave neighs/atom = 78.015500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419236478019, Press = -2.94777754494301 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 -15300.317 -15300.317 -15476.565 -15476.565 340.9626 340.9626 59648.095 59648.095 -1042.7773 -1042.7773 33000 -15304.426 -15304.426 -15475.328 -15475.328 330.62111 330.62111 59627.696 59627.696 -394.82753 -394.82753 Loop time of 219.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.939 hours/ns, 4.558 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 | 218.33 | 218.33 | 218.33 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15894 | 0.15894 | 0.15894 | 0.0 | 0.07 Output | 0.00022719 | 0.00022719 | 0.00022719 | 0.0 | 0.00 Modify | 0.78564 | 0.78564 | 0.78564 | 0.0 | 0.36 Other | | 0.105 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448156636648, Press = -1.36049847390369 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 -15304.426 -15304.426 -15475.328 -15475.328 330.62111 330.62111 59627.696 59627.696 -394.82753 -394.82753 34000 -15304.451 -15304.451 -15475.977 -15475.977 331.82786 331.82786 59588.306 59588.306 737.24685 737.24685 Loop time of 230.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.121 hours/ns, 4.332 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 | 229.72 | 229.72 | 229.72 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16466 | 0.16466 | 0.16466 | 0.0 | 0.07 Output | 0.00028194 | 0.00028194 | 0.00028194 | 0.0 | 0.00 Modify | 0.83999 | 0.83999 | 0.83999 | 0.0 | 0.36 Other | | 0.1085 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432657627979, Press = -1.4433781699412 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 -15304.451 -15304.451 -15475.977 -15475.977 331.82786 331.82786 59588.306 59588.306 737.24685 737.24685 35000 -15308.029 -15308.029 -15476.623 -15476.623 326.15673 326.15673 59597.387 59597.387 465.55556 465.55556 Loop time of 230.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.049 hours/ns, 4.337 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 | 229.47 | 229.47 | 229.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16358 | 0.16358 | 0.16358 | 0.0 | 0.07 Output | 0.00025261 | 0.00025261 | 0.00025261 | 0.0 | 0.00 Modify | 0.83594 | 0.83594 | 0.83594 | 0.0 | 0.36 Other | | 0.1076 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312042.0 ave 312042 max 312042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312042 Ave neighs/atom = 78.010500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345188115691, Press = -1.58534286957079 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 -15308.029 -15308.029 -15476.623 -15476.623 326.15673 326.15673 59597.387 59597.387 465.55556 465.55556 36000 -15304.691 -15304.691 -15477.443 -15477.443 334.20157 334.20157 59607.859 59607.859 31.242479 31.242479 Loop time of 230.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.128 hours/ns, 4.332 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 | 229.75 | 229.75 | 229.75 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16451 | 0.16451 | 0.16451 | 0.0 | 0.07 Output | 0.00017958 | 0.00017958 | 0.00017958 | 0.0 | 0.00 Modify | 0.83634 | 0.83634 | 0.83634 | 0.0 | 0.36 Other | | 0.1083 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312012.0 ave 312012 max 312012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312012 Ave neighs/atom = 78.003000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.310546795561, Press = -1.64108252104675 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 -15304.691 -15304.691 -15477.443 -15477.443 334.20157 334.20157 59607.859 59607.859 31.242479 31.242479 37000 -15304.278 -15304.278 -15474.268 -15474.268 328.85673 328.85673 59623.463 59623.463 -190.34554 -190.34554 Loop time of 212.871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.131 hours/ns, 4.698 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 | 211.87 | 211.87 | 211.87 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.07 Output | 0.00017982 | 0.00017982 | 0.00017982 | 0.0 | 0.00 Modify | 0.74847 | 0.74847 | 0.74847 | 0.0 | 0.35 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312068.0 ave 312068 max 312068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312068 Ave neighs/atom = 78.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257624739588, Press = -1.31295210439643 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 -15304.278 -15304.278 -15474.268 -15474.268 328.85673 328.85673 59623.463 59623.463 -190.34554 -190.34554 38000 -15305.996 -15305.996 -15478.142 -15478.142 333.0275 333.0275 59610.173 59610.173 14.810207 14.810207 Loop time of 195.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.362 hours/ns, 5.110 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 | 194.8 | 194.8 | 194.8 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14567 | 0.14567 | 0.14567 | 0.0 | 0.07 Output | 0.00018497 | 0.00018497 | 0.00018497 | 0.0 | 0.00 Modify | 0.66677 | 0.66677 | 0.66677 | 0.0 | 0.34 Other | | 0.0934 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.256921132074, Press = -0.295201075562646 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 -15305.996 -15305.996 -15478.142 -15478.142 333.0275 333.0275 59610.173 59610.173 14.810207 14.810207 39000 -15306.199 -15306.199 -15477.107 -15477.107 330.63226 330.63226 59576.793 59576.793 1001.9789 1001.9789 Loop time of 203.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.660 hours/ns, 4.903 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 | 203.02 | 203.02 | 203.02 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14704 | 0.14704 | 0.14704 | 0.0 | 0.07 Output | 0.00017857 | 0.00017857 | 0.00017857 | 0.0 | 0.00 Modify | 0.70607 | 0.70607 | 0.70607 | 0.0 | 0.35 Other | | 0.1002 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.277685216497, Press = -1.55861764984977 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 -15306.199 -15306.199 -15477.107 -15477.107 330.63226 330.63226 59576.793 59576.793 1001.9789 1001.9789 40000 -15300.287 -15300.287 -15474.85 -15474.85 337.70458 337.70458 59627.836 59627.836 -371.68706 -371.68706 Loop time of 230.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.096 hours/ns, 4.334 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 | 229.64 | 229.64 | 229.64 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16267 | 0.16267 | 0.16267 | 0.0 | 0.07 Output | 0.00028117 | 0.00028117 | 0.00028117 | 0.0 | 0.00 Modify | 0.83424 | 0.83424 | 0.83424 | 0.0 | 0.36 Other | | 0.1078 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.300543623092, Press = -2.41546327692532 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 -15300.287 -15300.287 -15474.85 -15474.85 337.70458 337.70458 59627.836 59627.836 -371.68706 -371.68706 41000 -15302.602 -15302.602 -15475.945 -15475.945 335.34316 335.34316 59684.305 59684.305 -2168.5326 -2168.5326 Loop time of 231.009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.169 hours/ns, 4.329 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.9 | 229.9 | 229.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.07 Output | 0.00061604 | 0.00061604 | 0.00061604 | 0.0 | 0.00 Modify | 0.84068 | 0.84068 | 0.84068 | 0.0 | 0.36 Other | | 0.1078 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312032.0 ave 312032 max 312032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312032 Ave neighs/atom = 78.008000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.308073051245, Press = -0.994545174677112 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 -15302.602 -15302.602 -15475.945 -15475.945 335.34316 335.34316 59684.305 59684.305 -2168.5326 -2168.5326 42000 -15305.979 -15305.979 -15477.428 -15477.428 331.6809 331.6809 59594.256 59594.256 521.69643 521.69643 Loop time of 231.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.217 hours/ns, 4.326 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.07 | 230.07 | 230.07 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16321 | 0.16321 | 0.16321 | 0.0 | 0.07 Output | 0.00027543 | 0.00027543 | 0.00027543 | 0.0 | 0.00 Modify | 0.8361 | 0.8361 | 0.8361 | 0.0 | 0.36 Other | | 0.1082 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312028.0 ave 312028 max 312028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312028 Ave neighs/atom = 78.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361962275053, Press = -0.958291699253211 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 -15305.979 -15305.979 -15477.428 -15477.428 331.6809 331.6809 59594.256 59594.256 521.69643 521.69643 43000 -15302.71 -15302.71 -15477.119 -15477.119 337.4051 337.4051 59601.842 59601.842 296.85222 296.85222 Loop time of 230.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 64.076 hours/ns, 4.335 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.57 | 229.57 | 229.57 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.07 Output | 0.00027727 | 0.00027727 | 0.00027727 | 0.0 | 0.00 Modify | 0.83277 | 0.83277 | 0.83277 | 0.0 | 0.36 Other | | 0.1075 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312008.0 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36419804488, Press = -1.27446813949911 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 -15302.71 -15302.71 -15477.119 -15477.119 337.4051 337.4051 59601.842 59601.842 296.85222 296.85222 44000 -15309.306 -15309.306 -15480.496 -15480.496 331.17898 331.17898 59578.177 59578.177 599.24309 599.24309 Loop time of 230.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.143 hours/ns, 4.331 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.81 | 229.81 | 229.81 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1633 | 0.1633 | 0.1633 | 0.0 | 0.07 Output | 0.00032495 | 0.00032495 | 0.00032495 | 0.0 | 0.00 Modify | 0.83461 | 0.83461 | 0.83461 | 0.0 | 0.36 Other | | 0.1087 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.325754164331, Press = -1.33097027610694 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 -15309.306 -15309.306 -15480.496 -15480.496 331.17898 331.17898 59578.177 59578.177 599.24309 599.24309 45000 -15303.433 -15303.433 -15475.51 -15475.51 332.89418 332.89418 59650.265 59650.265 -1132.1075 -1132.1075 Loop time of 230.899 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.139 hours/ns, 4.331 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 | 229.8 | 229.8 | 229.8 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1637 | 0.1637 | 0.1637 | 0.0 | 0.07 Output | 0.00023082 | 0.00023082 | 0.00023082 | 0.0 | 0.00 Modify | 0.83213 | 0.83213 | 0.83213 | 0.0 | 0.36 Other | | 0.1076 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312074.0 ave 312074 max 312074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312074 Ave neighs/atom = 78.018500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.297510524342, Press = -2.49555760715364 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 -15303.433 -15303.433 -15475.51 -15475.51 332.89418 332.89418 59650.265 59650.265 -1132.1075 -1132.1075 46000 -15298.987 -15298.987 -15476.538 -15476.538 343.48551 343.48551 59673.779 59673.779 -1914.7265 -1914.7265 Loop time of 196.307 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.530 hours/ns, 5.094 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 | 195.4 | 195.4 | 195.4 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14745 | 0.14745 | 0.14745 | 0.0 | 0.08 Output | 0.00023038 | 0.00023038 | 0.00023038 | 0.0 | 0.00 Modify | 0.66725 | 0.66725 | 0.66725 | 0.0 | 0.34 Other | | 0.09429 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36897657576, Press = -0.734117702514183 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 -15298.987 -15298.987 -15476.538 -15476.538 343.48551 343.48551 59673.779 59673.779 -1914.7265 -1914.7265 47000 -15304.067 -15304.067 -15473.256 -15473.256 327.30814 327.30814 59601.193 59601.193 675.77731 675.77731 Loop time of 195.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.386 hours/ns, 5.108 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 | 194.88 | 194.88 | 194.88 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14581 | 0.14581 | 0.14581 | 0.0 | 0.07 Output | 0.00017918 | 0.00017918 | 0.00017918 | 0.0 | 0.00 Modify | 0.66585 | 0.66585 | 0.66585 | 0.0 | 0.34 Other | | 0.0939 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312048.0 ave 312048 max 312048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312048 Ave neighs/atom = 78.012000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384846728226, Press = -1.37768638283677 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 -15304.067 -15304.067 -15473.256 -15473.256 327.30814 327.30814 59601.193 59601.193 675.77731 675.77731 48000 -15309.04 -15309.04 -15475.843 -15475.843 322.69195 322.69195 59608.387 59608.387 117.36987 117.36987 Loop time of 195.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.284 hours/ns, 5.117 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 | 194.52 | 194.52 | 194.52 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14605 | 0.14605 | 0.14605 | 0.0 | 0.07 Output | 0.00017868 | 0.00017868 | 0.00017868 | 0.0 | 0.00 Modify | 0.6656 | 0.6656 | 0.6656 | 0.0 | 0.34 Other | | 0.09394 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312034.0 ave 312034 max 312034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312034 Ave neighs/atom = 78.008500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.363479962445, Press = -0.712976757404507 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 -15309.04 -15309.04 -15475.843 -15475.843 322.69195 322.69195 59608.387 59608.387 117.36987 117.36987 49000 -15300.127 -15300.127 -15474.7 -15474.7 337.72371 337.72371 59593.392 59593.392 910.21308 910.21308 Loop time of 199.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.455 hours/ns, 5.009 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 | 198.71 | 198.71 | 198.71 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.07 Output | 0.00017849 | 0.00017849 | 0.00017849 | 0.0 | 0.00 Modify | 0.68251 | 0.68251 | 0.68251 | 0.0 | 0.34 Other | | 0.09641 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312008.0 ave 312008 max 312008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312008 Ave neighs/atom = 78.002000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349719696603, Press = -1.53336704766949 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 -15300.127 -15300.127 -15474.7 -15474.7 337.72371 337.72371 59593.392 59593.392 910.21308 910.21308 50000 -15303.961 -15303.961 -15475.641 -15475.641 332.12595 332.12595 59683.486 59683.486 -2142.1831 -2142.1831 Loop time of 222.047 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.680 hours/ns, 4.504 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 | 220.99 | 220.99 | 220.99 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1587 | 0.1587 | 0.1587 | 0.0 | 0.07 Output | 0.0002796 | 0.0002796 | 0.0002796 | 0.0 | 0.00 Modify | 0.78964 | 0.78964 | 0.78964 | 0.0 | 0.36 Other | | 0.1045 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312076.0 ave 312076 max 312076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312076 Ave neighs/atom = 78.019000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344478108433, Press = -1.90702150854537 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 -15303.961 -15303.961 -15475.641 -15475.641 332.12595 332.12595 59683.486 59683.486 -2142.1831 -2142.1831 51000 -15303.322 -15303.322 -15475.411 -15475.411 332.91837 332.91837 59655.792 59655.792 -1193.0984 -1193.0984 Loop time of 230.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.112 hours/ns, 4.333 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 | 229.7 | 229.7 | 229.7 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.07 Output | 0.00022319 | 0.00022319 | 0.00022319 | 0.0 | 0.00 Modify | 0.8289 | 0.8289 | 0.8289 | 0.0 | 0.36 Other | | 0.1091 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358793168283, Press = -0.351248507197516 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 -15303.322 -15303.322 -15475.411 -15475.411 332.91837 332.91837 59655.792 59655.792 -1193.0984 -1193.0984 52000 -15304.215 -15304.215 -15475.92 -15475.92 332.17548 332.17548 59583.775 59583.775 1109.4351 1109.4351 Loop time of 202.684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.426 ns/day, 56.301 hours/ns, 4.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min tim Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.06 | 205.06 | 205.06 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.07 Output | 0.00028004 | 0.00028004 | 0.00028004 | 0.0 | 0.00 Modify | 0.73768 | 0.73768 | 0.73768 | 0.0 | 0.36 Other | | 0.1022 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885473431973, Press = -0.909556228847625 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 -15364.471 -15364.471 -15501.679 -15501.679 265.43643 265.43643 59459.786 59459.786 1342.5067 1342.5067 53000 -15360.384 -15360.384 -15501.054 -15501.054 272.13493 272.13493 59495.828 59495.828 148.39148 148.39148 Loop time of 204.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.693 hours/ns, 4.900 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 | 203.11 | 203.11 | 203.11 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.07 Output | 0.00018202 | 0.00018202 | 0.00018202 | 0.0 | 0.00 Modify | 0.73316 | 0.73316 | 0.73316 | 0.0 | 0.36 Other | | 0.1041 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883121136873, Press = -0.38206270830552 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 -15360.384 -15360.384 -15501.054 -15501.054 272.13493 272.13493 59495.828 59495.828 148.39148 148.39148 54000 -15365.661 -15365.661 -15505.26 -15505.26 270.06454 270.06454 59464.944 59464.944 565.96716 565.96716 Loop time of 225.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.562 hours/ns, 4.440 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 | 224.11 | 224.11 | 224.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.07 Output | 0.00017951 | 0.00017951 | 0.00017951 | 0.0 | 0.00 Modify | 0.83459 | 0.83459 | 0.83459 | 0.0 | 0.37 Other | | 0.1099 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312054.0 ave 312054 max 312054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312054 Ave neighs/atom = 78.013500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909927625302, Press = -1.23982477871522 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 -15365.661 -15365.661 -15505.26 -15505.26 270.06454 270.06454 59464.944 59464.944 565.96716 565.96716 55000 -15359.81 -15359.81 -15502.957 -15502.957 276.92741 276.92741 59492.562 59492.562 97.632075 97.632075 Loop time of 224.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.395 hours/ns, 4.452 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 | 223.52 | 223.52 | 223.52 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16204 | 0.16204 | 0.16204 | 0.0 | 0.07 Output | 0.00018086 | 0.00018086 | 0.00018086 | 0.0 | 0.00 Modify | 0.83321 | 0.83321 | 0.83321 | 0.0 | 0.37 Other | | 0.1091 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312058.0 ave 312058 max 312058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312058 Ave neighs/atom = 78.014500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94239191392, Press = -0.20398138206636 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 ag/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 -15308.264 -15308.264 -15475.961 -15475.961 324.42092 324.42092 59600.25 59600.25 416.42004 416.42004 56000 -15298.322 -15298.322 -15473.523 -15473.523 338.93829 338.93829 59661.569 59661.569 -1214.7109 -1214.7109 Loop time of 195.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.268 hours/ns, 5.119 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 | 194.46 | 194.46 | 194.46 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14164 | 0.14164 | 0.14164 | 0.0 | 0.07 Output | 0.00023229 | 0.00023229 | 0.00023229 | 0.0 | 0.00 Modify | 0.6631 | 0.6631 | 0.6631 | 0.0 | 0.34 Other | | 0.09822 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312052.0 ave 312052 max 312052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312052 Ave neighs/atom = 78.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268866935355, Press = -1.27920434223837 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 -15298.322 -15298.322 -15473.523 -15473.523 338.93829 338.93829 59661.569 59661.569 -1214.7109 -1214.7109 57000 -15301.74 -15301.74 -15473.856 -15473.856 332.9692 332.9692 59611.256 59611.256 274.25233 274.25233 Loop time of 195.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.313 hours/ns, 5.114 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 | 194.62 | 194.62 | 194.62 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14361 | 0.14361 | 0.14361 | 0.0 | 0.07 Output | 0.00018109 | 0.00018109 | 0.00018109 | 0.0 | 0.00 Modify | 0.66416 | 0.66416 | 0.66416 | 0.0 | 0.34 Other | | 0.09514 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312020.0 ave 312020 max 312020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312020 Ave neighs/atom = 78.005000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280005872183, Press = -0.428461416243287 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 -15301.74 -15301.74 -15473.856 -15473.856 332.9692 332.9692 59611.256 59611.256 274.25233 274.25233 58000 -15311.621 -15311.621 -15479.379 -15479.379 324.54015 324.54015 59548.422 59548.422 1570.8735 1570.8735 Loop time of 195.862 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.406 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 | 194.95 | 194.95 | 194.95 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14651 | 0.14651 | 0.14651 | 0.0 | 0.07 Output | 0.00017789 | 0.00017789 | 0.00017789 | 0.0 | 0.00 Modify | 0.66627 | 0.66627 | 0.66627 | 0.0 | 0.34 Other | | 0.09425 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312036.0 ave 312036 max 312036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312036 Ave neighs/atom = 78.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.251155463145, Press = -1.21355201617333 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 -15311.621 -15311.621 -15479.379 -15479.379 324.54015 324.54015 59548.422 59548.422 1570.8735 1570.8735 59000 -15301.622 -15301.622 -15476.881 -15476.881 339.05114 339.05114 59654.516 59654.516 -1349.8472 -1349.8472 Loop time of 195.517 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.310 hours/ns, 5.115 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 | 194.61 | 194.61 | 194.61 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14611 | 0.14611 | 0.14611 | 0.0 | 0.07 Output | 0.00022158 | 0.00022158 | 0.00022158 | 0.0 | 0.00 Modify | 0.66629 | 0.66629 | 0.66629 | 0.0 | 0.34 Other | | 0.09485 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312050.0 ave 312050 max 312050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312050 Ave neighs/atom = 78.012500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.22147837597, Press = -1.4719468855353 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 -15301.622 -15301.622 -15476.881 -15476.881 339.05114 339.05114 59654.516 59654.516 -1349.8472 -1349.8472 60000 -15302.967 -15302.967 -15474.753 -15474.753 332.33136 332.33136 59676.503 59676.503 -1930.472 -1930.472 Loop time of 195.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.442 ns/day, 54.330 hours/ns, 5.113 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 | 194.68 | 194.68 | 194.68 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1457 | 0.1457 | 0.1457 | 0.0 | 0.07 Output | 0.000181 | 0.000181 | 0.000181 | 0.0 | 0.00 Modify | 0.6668 | 0.6668 | 0.6668 | 0.0 | 0.34 Other | | 0.09512 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312044.0 ave 312044 max 312044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312044 Ave neighs/atom = 78.011000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.2139780075, Press = -0.789040352044919 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 -15302.967 -15302.967 -15474.753 -15474.753 332.33136 332.33136 59676.503 59676.503 -1930.472 -1930.472 61000 -15302.446 -15302.446 -15477.764 -15477.764 339.16345 339.16345 59581.295 59581.295 837.83084 837.83084 Loop time of 195.807 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.391 hours/ns, 5.107 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 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14567 | 0.14567 | 0.14567 | 0.0 | 0.07 Output | 0.00017849 | 0.00017849 | 0.00017849 | 0.0 | 0.00 Modify | 0.66696 | 0.66696 | 0.66696 | 0.0 | 0.34 Other | | 0.09467 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312006.0 ave 312006 max 312006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312006 Ave neighs/atom = 78.001500 Neighbor list builds = 0 Dangerous builds = 0 59615.4694766799 LAMMPS calculation completed