LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.0204232 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 23953.8795587494 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7679.04 -7679.04 -7759.9552 -7759.9552 313.15 313.15 23953.88 23953.88 3608.0341 3608.0341 1000 -7596.7585 -7596.7585 -7679.5726 -7679.5726 320.49909 320.49909 24157.25 24157.25 1320.6428 1320.6428 Loop time of 13.7097 on 1 procs for 1000 steps with 2000 atoms Performance: 6.302 ns/day, 3.808 hours/ns, 72.941 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.516 | 13.516 | 13.516 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081049 | 0.081049 | 0.081049 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.079691 | 0.079691 | 0.079691 | 0.0 | 0.58 Other | | 0.0329 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7596.7585 -7596.7585 -7679.5726 -7679.5726 320.49909 320.49909 24157.25 24157.25 1320.6428 1320.6428 2000 -7594.971 -7594.971 -7676.0081 -7676.0081 313.62218 313.62218 24182.578 24182.578 178.10865 178.10865 Loop time of 15.9584 on 1 procs for 1000 steps with 2000 atoms Performance: 5.414 ns/day, 4.433 hours/ns, 62.663 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.77 | 15.77 | 15.77 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096432 | 0.096432 | 0.096432 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.079444 | 0.079444 | 0.079444 | 0.0 | 0.50 Other | | 0.01226 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468138 ave 468138 max 468138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468710 Ave neighs/atom = 234.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7616.1615 -7616.1615 -7686.6649 -7686.6649 272.85555 272.85555 24173.161 24173.161 -1349.7328 -1349.7328 3000 -7620.027 -7620.027 -7690.3013 -7690.3013 271.96872 271.96872 24132.177 24132.177 918.88445 918.88445 Loop time of 14.1788 on 1 procs for 1000 steps with 2000 atoms Performance: 6.094 ns/day, 3.939 hours/ns, 70.528 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.944 | 13.944 | 13.944 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055782 | 0.055782 | 0.055782 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16619 | 0.16619 | 0.16619 | 0.0 | 1.17 Other | | 0.0125 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468418 ave 468418 max 468418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468418 Ave neighs/atom = 234.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7620.027 -7620.027 -7690.3013 -7690.3013 271.96872 271.96872 24132.177 24132.177 918.88445 918.88445 4000 -7615.6548 -7615.6548 -7687.2112 -7687.2112 276.93039 276.93039 24135.659 24135.659 1297.1249 1297.1249 Loop time of 14.3345 on 1 procs for 1000 steps with 2000 atoms Performance: 6.027 ns/day, 3.982 hours/ns, 69.762 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035879 | 0.035879 | 0.035879 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 1.11 Other | | 0.0325 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470350 ave 470350 max 470350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470350 Ave neighs/atom = 235.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7615.6548 -7615.6548 -7687.2112 -7687.2112 276.93039 276.93039 24135.659 24135.659 1297.1249 1297.1249 5000 -7620.1423 -7620.1423 -7688.2947 -7688.2947 263.75671 263.75671 24186.773 24186.773 -2589.3327 -2589.3327 Loop time of 13.3608 on 1 procs for 1000 steps with 2000 atoms Performance: 6.467 ns/day, 3.711 hours/ns, 74.846 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.182 | 13.182 | 13.182 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055624 | 0.055624 | 0.055624 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.83 Other | | 0.01251 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469246 ave 469246 max 469246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469246 Ave neighs/atom = 234.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 269.510442220741, Press = 513.969815990763 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7620.1423 -7620.1423 -7688.2947 -7688.2947 263.75671 263.75671 24186.773 24186.773 -2589.3327 -2589.3327 6000 -7617.6502 -7617.6502 -7690.8451 -7690.8451 283.27169 283.27169 24141.846 24141.846 371.89157 371.89157 Loop time of 13.5694 on 1 procs for 1000 steps with 2000 atoms Performance: 6.367 ns/day, 3.769 hours/ns, 73.695 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.379 | 13.379 | 13.379 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03583 | 0.03583 | 0.03583 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14269 | 0.14269 | 0.14269 | 0.0 | 1.05 Other | | 0.01232 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467258 ave 467258 max 467258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467258 Ave neighs/atom = 233.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.812133105129, Press = 12.3306270465358 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7617.6502 -7617.6502 -7690.8451 -7690.8451 283.27169 283.27169 24141.846 24141.846 371.89157 371.89157 7000 -7618.6836 -7618.6836 -7689.14 -7689.14 272.67346 272.67346 24139.123 24139.123 668.43725 668.43725 Loop time of 12.936 on 1 procs for 1000 steps with 2000 atoms Performance: 6.679 ns/day, 3.593 hours/ns, 77.304 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.755 | 12.755 | 12.755 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066294 | 0.066294 | 0.066294 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1025 | 0.1025 | 0.1025 | 0.0 | 0.79 Other | | 0.01239 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469634 ave 469634 max 469634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469634 Ave neighs/atom = 234.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.692906718749, Press = 29.1419040750245 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7618.6836 -7618.6836 -7689.14 -7689.14 272.67346 272.67346 24139.123 24139.123 668.43725 668.43725 8000 -7617.9424 -7617.9424 -7688.9367 -7688.9367 274.7552 274.7552 24155.573 24155.573 -354.53479 -354.53479 Loop time of 11.6206 on 1 procs for 1000 steps with 2000 atoms Performance: 7.435 ns/day, 3.228 hours/ns, 86.054 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.426 | 11.426 | 11.426 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055895 | 0.055895 | 0.055895 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10584 | 0.10584 | 0.10584 | 0.0 | 0.91 Other | | 0.03238 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469502 ave 469502 max 469502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469502 Ave neighs/atom = 234.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.3253853938, Press = 12.2659123053526 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7617.9424 -7617.9424 -7688.9367 -7688.9367 274.7552 274.7552 24155.573 24155.573 -354.53479 -354.53479 9000 -7615.7925 -7615.7925 -7688.0153 -7688.0153 279.50952 279.50952 24143.725 24143.725 653.72067 653.72067 Loop time of 11.6487 on 1 procs for 1000 steps with 2000 atoms Performance: 7.417 ns/day, 3.236 hours/ns, 85.847 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.446 | 11.446 | 11.446 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14334 | 0.14334 | 0.14334 | 0.0 | 1.23 Other | | 0.02347 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6120 ave 6120 max 6120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468640 ave 468640 max 468640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468640 Ave neighs/atom = 234.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.52372521401, Press = 8.06164747011913 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7615.7925 -7615.7925 -7688.0153 -7688.0153 279.50952 279.50952 24143.725 24143.725 653.72067 653.72067 10000 -7618.5988 -7618.5988 -7687.7434 -7687.7434 267.59679 267.59679 24141.406 24141.406 682.63929 682.63929 Loop time of 13.2597 on 1 procs for 1000 steps with 2000 atoms Performance: 6.516 ns/day, 3.683 hours/ns, 75.416 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.089 | 13.089 | 13.089 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035665 | 0.035665 | 0.035665 | 0.0 | 0.27 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12271 | 0.12271 | 0.12271 | 0.0 | 0.93 Other | | 0.01238 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469036 ave 469036 max 469036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469036 Ave neighs/atom = 234.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84773400893, Press = 10.9288438427029 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7618.5988 -7618.5988 -7687.7434 -7687.7434 267.59679 267.59679 24141.406 24141.406 682.63929 682.63929 11000 -7616.7645 -7616.7645 -7688.2239 -7688.2239 276.55516 276.55516 24154.134 24154.134 -108.57988 -108.57988 Loop time of 12.791 on 1 procs for 1000 steps with 2000 atoms Performance: 6.755 ns/day, 3.553 hours/ns, 78.180 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.47 | 12.47 | 12.47 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12622 | 0.12622 | 0.12622 | 0.0 | 0.99 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.16265 | 0.16265 | 0.16265 | 0.0 | 1.27 Other | | 0.03249 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469770 ave 469770 max 469770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469770 Ave neighs/atom = 234.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.161094486397, Press = 12.5960838218371 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7616.7645 -7616.7645 -7688.2239 -7688.2239 276.55516 276.55516 24154.134 24154.134 -108.57988 -108.57988 12000 -7616.1184 -7616.1184 -7685.8121 -7685.8121 269.72184 269.72184 24184.911 24184.911 -1983.2037 -1983.2037 Loop time of 12.4631 on 1 procs for 1000 steps with 2000 atoms Performance: 6.932 ns/day, 3.462 hours/ns, 80.237 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.237 | 12.237 | 12.237 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05578 | 0.05578 | 0.05578 | 0.0 | 0.45 OutputOutput | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10351 | 0.10351 | 0.10351 | 0.0 | 0.82 Other | | 0.03234 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463910 ave 463910 max 463910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463910 Ave neighs/atom = 231.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.056029913714, Press = 12.5267385426939 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7586.4503 -7586.4503 -7672.0982 -7672.0982 331.46632 331.46632 24199.204 24199.204 18.019143 18.019143 13000 -7585.2492 -7585.2492 -7672.4103 -7672.4103 337.32256 337.32256 24191.173 24191.173 599.54451 599.54451 Loop time of 14.2499 on 1 procs for 1000 steps with 2000 atoms Performance: 6.063 ns/day, 3.958 hours/ns, 70.176 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.058 | 14.058 | 14.058 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035915 | 0.035915 | 0.035915 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14349 | 0.14349 | 0.14349 | 0.0 | 1.01 Other | | 0.01241 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464140 ave 464140 max 464140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464140 Ave neighs/atom = 232.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.012145153994, Press = 6.536236104616 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7585.2492 -7585.2492 -7672.4103 -7672.4103 337.32256 337.32256 24191.173 24191.173 599.54451 599.54451 14000 -7588.5189 -7588.5189 -7672.371 -7672.371 324.51595 324.51595 24219.38 24219.38 -1479.4328 -1479.4328 Loop time of 12.5184 on 1 procs for 1000 steps with 2000 atoms Performance: 6.902 ns/day, 3.477 hours/ns, 79.883 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.341 | 12.341 | 12.341 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055616 | 0.055616 | 0.055616 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089272 | 0.089272 | 0.089272 | 0.0 | 0.71 Other | | 0.03229 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100 ave 6100 max 6100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464818 ave 464818 max 464818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464818 Ave neighs/atom = 232.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.203533575837, Press = 6.70265315973129 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7588.5189 -7588.5189 -7672.371 -7672.371 324.51595 324.51595 24219.38 24219.38 -1479.4328 -1479.4328 15000 -7583.6516 -7583.6516 -7671.6402 -7671.6402 340.52467 340.52467 24190.736 24190.736 785.99754 785.99754 Loop time of 13.3551 on 1 procs for 1000 steps with 2000 atoms Performance: 6.469 ns/day, 3.710 hours/ns, 74.878 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.113 | 13.113 | 13.113 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055474 | 0.055474 | 0.055474 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17395 | 0.17395 | 0.17395 | 0.0 | 1.30 Other | | 0.01228 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463296 ave 463296 max 463296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463296 Ave neighs/atom = 231.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.211876605538, Press = 12.4741172793812 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7583.6516 -7583.6516 -7671.6402 -7671.6402 340.52467 340.52467 24190.736 24190.736 785.99754 785.99754 16000 -7588.109 -7588.109 -7672.5554 -7672.5554 326.81629 326.81629 24169.035 24169.035 2091.0437 2091.0437 Loop time of 15.5728 on 1 procs for 1000 steps with 2000 atoms Performance: 5.548 ns/day, 4.326 hours/ns, 64.214 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.335 | 15.335 | 15.335 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055716 | 0.055716 | 0.055716 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16957 | 0.16957 | 0.16957 | 0.0 | 1.09 Other | | 0.01238 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464196 ave 464196 max 464196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464196 Ave neighs/atom = 232.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.445095576562, Press = -0.135917051179645 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7588.109 -7588.109 -7672.5554 -7672.5554 326.81629 326.81629 24169.035 24169.035 2091.0437 2091.0437 17000 -7583.2516 -7583.2516 -7669.6518 -7669.6518 334.3776 334.3776 24252.6 24252.6 -3044.6617 -3044.6617 Loop time of 13.421 on 1 procs for 1000 steps with 2000 atoms Performance: 6.438 ns/day, 3.728 hours/ns, 74.510 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.228 | 13.228 | 13.228 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056064 | 0.056064 | 0.056064 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.93 Other | | 0.01246 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464958 ave 464958 max 464958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464958 Ave neighs/atom = 232.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697954130841, Press = 3.31012410113728 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7583.2516 -7583.2516 -7669.6518 -7669.6518 334.3776 334.3776 24252.6 24252.6 -3044.6617 -3044.6617 18000 -7585.55 -7585.55 -7673.0529 -7673.0529 338.64532 338.64532 24186.521 24186.521 703.16736 703.16736 Loop time of 12.4956 on 1 procs for 1000 steps with 2000 atoms Performance: 6.914 ns/day, 3.471 hours/ns, 80.028 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055756 | 0.055756 | 0.055756 | 0.0 | 0.45 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12371 | 0.12371 | 0.12371 | 0.0 | 0.99 Other | | 0.01222 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460564 ave 460564 max 460564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460564 Ave neighs/atom = 230.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754222541025, Press = 12.2897034196934 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7585.55 -7585.55 -7673.0529 -7673.0529 338.64532 338.64532 24186.521 24186.521 703.16736 703.16736 19000 -7590.2208 -7590.2208 -7674.2543 -7674.2543 325.21834 325.21834 24171.225 24171.225 1418.5549 1418.5549 Loop time of 11.3547 on 1 procs for 1000 steps with 2000 atoms Performance: 7.609 ns/day, 3.154 hours/ns, 88.069 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035881 | 0.035881 | 0.035881 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12481 | 0.12481 | 0.12481 | 0.0 | 1.10 Other | | 0.01244 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465506 ave 465506 max 465506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465506 Ave neighs/atom = 232.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.672566830122, Press = 0.400248037157098 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7590.2208 -7590.2208 -7674.2543 -7674.2543 325.21834 325.21834 24171.225 24171.225 1418.5549 1418.5549 20000 -7584.1892 -7584.1892 -7670.6603 -7670.6603 334.65184 334.65184 24232.231 24232.231 -1904.6825 -1904.6825 Loop time of 12.1337 on 1 procs for 1000 steps with 2000 atoms Performance: 7.121 ns/day, 3.370 hours/ns, 82.415 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.87 | 11.87 | 11.87 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076005 | 0.076005 | 0.076005 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13517 | 0.13517 | 0.13517 | 0.0 | 1.11 Other | | 0.05241 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465838 ave 465838 max 465838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465838 Ave neighs/atom = 232.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.525802249765, Press = 3.34452846759479 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7584.1892 -7584.1892 -7670.6603 -7670.6603 334.65184 334.65184 24232.231 24232.231 -1904.6825 -1904.6825 21000 -7587.0919 -7587.0919 -7673.4752 -7673.4752 334.3122 334.3122 24190.018 24190.018 455.03978 455.03978 Loop time of 11.5976 on 1 procs for 1000 steps with 2000 atoms Performance: 7.450 ns/day, 3.222 hours/ns, 86.225 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.345 | 11.345 | 11.345 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074893 | 0.074893 | 0.074893 | 0.0 | 0.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 1.43 Other | | 0.01222 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5993 ave 5993 max 5993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462278 ave 462278 max 462278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462278 Ave neighs/atom = 231.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.704754345754, Press = 6.46159166031762 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7587.0919 -7587.0919 -7673.4752 -7673.4752 334.3122 334.3122 24190.018 24190.018 455.03978 455.03978 22000 -7584.4194 -7584.4194 -7670.5552 -7670.5552 333.35473 333.35473 24196.064 24196.064 607.26761 607.26761 Loop time of 11.644 on 1 procs for 1000 steps with 2000 atoms Performance: 7.420 ns/day, 3.234 hours/ns, 85.881 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055607 | 0.055607 | 0.055607 | 0.0 | 0.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.11378 | 0.11378 | 0.11378 | 0.0 | 0.98 Other | | 0.03249 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464950 ave 464950 max 464950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464950 Ave neighs/atom = 232.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809065378128, Press = 3.74091952431787 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7584.4194 -7584.4194 -7670.5552 -7670.5552 333.35473 333.35473 24196.064 24196.064 607.26761 607.26761 23000 -7586.7652 -7586.7652 -7672.5944 -7672.5944 332.16772 332.16772 24216.235 24216.235 -1317.7247 -1317.7247 Loop time of 14.5724 on 1 procs for 1000 steps with 2000 atoms Performance: 5.929 ns/day, 4.048 hours/ns, 68.623 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.323 | 14.323 | 14.323 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035553 | 0.035553 | 0.035553 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14333 | 0.14333 | 0.14333 | 0.0 | 0.98 Other | | 0.07054 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464066 ave 464066 max 464066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464066 Ave neighs/atom = 232.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012377276331, Press = 2.27741318185262 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7586.7652 -7586.7652 -7672.5944 -7672.5944 332.16772 332.16772 24216.235 24216.235 -1317.7247 -1317.7247 24000 -7584.8232 -7584.8232 -7670.3453 -7670.3453 330.97951 330.97951 24205.707 24205.707 -291.61892 -291.61892 Loop time of 14.7384 on 1 procs for 1000 steps with 2000 atoms Performance: 5.862 ns/day, 4.094 hours/ns, 67.850 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.47 | 14.47 | 14.47 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075184 | 0.075184 | 0.075184 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18127 | 0.18127 | 0.18127 | 0.0 | 1.23 Other | | 0.01222 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982 ave 5982 max 5982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464232 ave 464232 max 464232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464232 Ave neighs/atom = 232.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04576393124, Press = 8.6549220977399 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7584.8232 -7584.8232 -7670.3453 -7670.3453 330.97951 330.97951 24205.707 24205.707 -291.61892 -291.61892 25000 -7588.5907 -7588.5907 -7675.6486 -7675.6486 336.92318 336.92318 24140.037 24140.037 3315.5107 3315.5107 Loop time of 15.0296 on 1 procs for 1000 steps with 2000 atoms Performance: 5.749 ns/day, 4.175 hours/ns, 66.535 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.818 | 14.818 | 14.818 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075574 | 0.075574 | 0.075574 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.82 Other | | 0.01226 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464198 ave 464198 max 464198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464198 Ave neighs/atom = 232.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.049150487334, Press = 2.71453095776828 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7588.5907 -7588.5907 -7675.6486 -7675.6486 336.92318 336.92318 24140.037 24140.037 3315.5107 3315.5107 26000 -7585.2132 -7585.2132 -7673.9066 -7673.9066 343.25274 343.25274 24221.249 24221.249 -1768.3581 -1768.3581 Loop time of 15.7611 on 1 procs for 1000 steps with 2000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.447 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.449 | 15.449 | 15.449 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076099 | 0.076099 | 0.076099 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18359 | 0.18359 | 0.18359 | 0.0 | 1.16 Other | | 0.0524 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468526 ave 468526 max 468526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468526 Ave neighs/atom = 234.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.967635722515, Press = 0.515937340564049 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7585.2132 -7585.2132 -7673.9066 -7673.9066 343.25274 343.25274 24221.249 24221.249 -1768.3581 -1768.3581 27000 -7588.8539 -7588.8539 -7673.8883 -7673.8883 329.09195 329.09195 24214.739 24214.739 -1411.8062 -1411.8062 Loop time of 14.8016 on 1 procs for 1000 steps with 2000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.560 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.5 | 14.5 | 14.5 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18375 | 0.18375 | 0.18375 | 0.0 | 1.24 Other | | 0.01236 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463954 ave 463954 max 463954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463954 Ave neighs/atom = 231.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859488164025, Press = 5.51413163092345 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7588.8539 -7588.8539 -7673.8883 -7673.8883 329.09195 329.09195 24214.739 24214.739 -1411.8062 -1411.8062 28000 -7586.6802 -7586.6802 -7673.9156 -7673.9156 337.61008 337.61008 24164.178 24164.178 2047.1769 2047.1769 Loop time of 14.3189 on 1 procs for 1000 steps with 2000 atoms Performance: 6.034 ns/day, 3.977 hours/ns, 69.838 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055162 | 0.055162 | 0.055162 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14321 | 0.14321 | 0.14321 | 0.0 | 1.00 Other | | 0.01229 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021 ave 6021 max 6021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464094 ave 464094 max 464094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464094 Ave neighs/atom = 232.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878736242348, Press = 3.61903491103197 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7586.6802 -7586.6802 -7673.9156 -7673.9156 337.61008 337.61008 24164.178 24164.178 2047.1769 2047.1769 29000 -7586.059 -7586.059 -7672.0042 -7672.0042 332.6168 332.6168 24213.727 24213.727 -1080.5033 -1080.5033 Loop time of 15.4727 on 1 procs for 1000 steps with 2000 atoms Performance: 5.584 ns/day, 4.298 hours/ns, 64.630 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20351 | 0.20351 | 0.20351 | 0.0 | 1.32 Other | | 0.03251 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6021 ave 6021 max 6021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466982 ave 466982 max 466982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466982 Ave neighs/atom = 233.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939770193637, Press = -0.0783975840334946 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7586.059 -7586.059 -7672.0042 -7672.0042 332.6168 332.6168 24213.727 24213.727 -1080.5033 -1080.5033 30000 -7589.7371 -7589.7371 -7676.3807 -7676.3807 335.32003 335.32003 24224.671 24224.671 -2334.2566 -2334.2566 Loop time of 15.3398 on 1 procs for 1000 steps with 2000 atoms Performance: 5.632 ns/day, 4.261 hours/ns, 65.190 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055608 | 0.055608 | 0.055608 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16408 | 0.16408 | 0.16408 | 0.0 | 1.07 Other | | 0.01223 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463922 ave 463922 max 463922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463922 Ave neighs/atom = 231.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.018104465874, Press = 3.98715378242327 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7589.7371 -7589.7371 -7676.3807 -7676.3807 335.32003 335.32003 24224.671 24224.671 -2334.2566 -2334.2566 31000 -7585.1217 -7585.1217 -7672.1507 -7672.1507 336.81133 336.81133 24172.697 24172.697 1848.148 1848.148 Loop time of 15.8559 on 1 procs for 1000 steps with 2000 atoms Performance: 5.449 ns/day, 4.404 hours/ns, 63.068 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.564 | 15.564 | 15.564 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075834 | 0.075834 | 0.075834 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20356 | 0.20356 | 0.20356 | 0.0 | 1.28 Other | | 0.01246 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6050 ave 6050 max 6050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462926 ave 462926 max 462926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462926 Ave neighs/atom = 231.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.936807645303, Press = 3.41597858748831 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7585.1217 -7585.1217 -7672.1507 -7672.1507 336.81133 336.81133 24172.697 24172.697 1848.148 1848.148 32000 -7586.9991 -7586.9991 -7675.1288 -7675.1288 341.07114 341.07114 24196.232 24196.232 -356.288 -356.288 Loop time of 15.8199 on 1 procs for 1000 steps with 2000 atoms Performance: 5.461 ns/day, 4.394 hours/ns, 63.211 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.599 | 15.599 | 15.599 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035643 | 0.035643 | 0.035643 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17324 | 0.17324 | 0.17324 | 0.0 | 1.10 Other | | 0.0123 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465860 ave 465860 max 465860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465860 Ave neighs/atom = 232.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864412995964, Press = 1.93729828864519 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7586.9991 -7586.9991 -7675.1288 -7675.1288 341.07114 341.07114 24196.232 24196.232 -356.288 -356.288 33000 -7588.208 -7588.208 -7673.9711 -7673.9711 331.91184 331.91184 24203.445 24203.445 -683.91043 -683.91043 Loop time of 15.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 5.736 ns/day, 4.184 hours/ns, 66.387 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035476 | 0.035476 | 0.035476 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.094135 | 0.094135 | 0.094135 | 0.0 | 0.62 Other | | 0.08233 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465686 ave 465686 max 465686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465686 Ave neighs/atom = 232.843 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886829378435, Press = 3.2456464167992 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7588.208 -7588.208 -7673.9711 -7673.9711 331.91184 331.91184 24203.445 24203.445 -683.91043 -683.91043 34000 -7582.6882 -7582.6882 -7669.5231 -7669.5231 336.06006 336.06006 24178.901 24178.901 1720.5788 1720.5788 Loop time of 14.2882 on 1 procs for 1000 steps with 2000 atoms Performance: 6.047 ns/day, 3.969 hours/ns, 69.988 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.056 | 14.056 | 14.056 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055855 | 0.055855 | 0.055855 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 1.15 Other | | 0.01231 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464372 ave 464372 max 464372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464372 Ave neighs/atom = 232.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93679462819, Press = 2.35320571110338 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7582.6882 -7582.6882 -7669.5231 -7669.5231 336.06006 336.06006 24178.901 24178.901 1720.5788 1720.5788 35000 -7587.936 -7587.936 -7672.7685 -7672.7685 328.31048 328.31048 24229.934 24229.934 -2271.2825 -2271.2825 Loop time of 14.224 on 1 procs for 1000 steps with 2000 atoms Performance: 6.074 ns/day, 3.951 hours/ns, 70.304 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.033 | 14.033 | 14.033 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035237 | 0.035237 | 0.035237 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14335 | 0.14335 | 0.14335 | 0.0 | 1.01 Other | | 0.01215 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6015 ave 6015 max 6015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465554 ave 465554 max 465554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465554 Ave neighs/atom = 232.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.980671498433, Press = -0.442590786318924 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7587.936 -7587.936 -7672.7685 -7672.7685 328.31048 328.31048 24229.934 24229.934 -2271.2825 -2271.2825 36000 -7583.8384 -7583.8384 -7670.5449 -7670.5449 335.56291 335.56291 24224.066 24224.066 -1393.8281 -1393.8281 Loop time of 15.3572 on 1 procs for 1000 steps with 2000 atoms Performance: 5.626 ns/day, 4.266 hours/ns, 65.116 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.066 | 15.066 | 15.066 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075069 | 0.075069 | 0.075069 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1834 | 0.1834 | 0.1834 | 0.0 | 1.19 Other | | 0.03226 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462868 ave 462868 max 462868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462868 Ave neighs/atom = 231.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945528162405, Press = 5.59036847388591 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7583.8384 -7583.8384 -7670.5449 -7670.5449 335.56291 335.56291 24224.066 24224.066 -1393.8281 -1393.8281 37000 -7587.9377 -7587.9377 -7672.8548 -7672.8548 328.63794 328.63794 24156.011 24156.011 2822.9299 2822.9299 Loop time of 14.367 on 1 procs for 1000 steps with 2000 atoms Performance: 6.014 ns/day, 3.991 hours/ns, 69.604 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.175 | 14.175 | 14.175 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035611 | 0.035611 | 0.035611 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 1.00 Other | | 0.01245 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462710 ave 462710 max 462710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462710 Ave neighs/atom = 231.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.009073847529, Press = 2.10105737443654 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7587.9377 -7587.9377 -7672.8548 -7672.8548 328.63794 328.63794 24156.011 24156.011 2822.9299 2822.9299 38000 -7585.4951 -7585.4951 -7671.7944 -7671.7944 333.9873 333.9873 24211.725 24211.725 -753.15575 -753.15575 Loop time of 12.2604 on 1 procs for 1000 steps with 2000 atoms Performance: 7.047 ns/day, 3.406 hours/ns, 81.563 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.09 | 12.09 | 12.09 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055305 | 0.055305 | 0.055305 | 0.0 | 0.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.10326 | 0.10326 | 0.10326 | 0.0 | 0.84 Other | | 0.01227 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466220 ave 466220 max 466220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466220 Ave neighs/atom = 233.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053993544086, Press = 0.333187105520981 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7585.4951 -7585.4951 -7671.7944 -7671.7944 333.9873 333.9873 24211.725 24211.725 -753.15575 -753.15575 39000 -7580.9972 -7580.9972 -7671.3363 -7671.3363 349.62159 349.62159 24228.723 24228.723 -1766.4902 -1766.4902 Loop time of 14.0902 on 1 procs for 1000 steps with 2000 atoms Performance: 6.132 ns/day, 3.914 hours/ns, 70.971 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.898 | 13.898 | 13.898 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077352 | 0.077352 | 0.077352 | 0.0 | 0.55 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.10287 | 0.10287 | 0.10287 | 0.0 | 0.73 Other | | 0.01234 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463506 ave 463506 max 463506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463506 Ave neighs/atom = 231.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060656778735, Press = 3.1508186499447 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7580.9972 -7580.9972 -7671.3363 -7671.3363 349.62159 349.62159 24228.723 24228.723 -1766.4902 -1766.4902 40000 -7587.0179 -7587.0179 -7672.8776 -7672.8776 332.2857 332.2857 24176.332 24176.332 1204.5271 1204.5271 Loop time of 14.3691 on 1 procs for 1000 steps with 2000 atoms Performance: 6.013 ns/day, 3.991 hours/ns, 69.594 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.198 | 14.198 | 14.198 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035873 | 0.035873 | 0.035873 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.86 Other | | 0.01236 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463302 ave 463302 max 463302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463302 Ave neighs/atom = 231.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.128158660898, Press = 3.03153304430697 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7587.0179 -7587.0179 -7672.8776 -7672.8776 332.2857 332.2857 24176.332 24176.332 1204.5271 1204.5271 41000 -7580.4078 -7580.4078 -7670.264 -7670.264 347.75245 347.75245 24191.422 24191.422 910.80666 910.80666 Loop time of 12.2127 on 1 procs for 1000 steps with 2000 atoms Performance: 7.075 ns/day, 3.392 hours/ns, 81.882 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.042 | 12.042 | 12.042 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055656 | 0.055656 | 0.055656 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083275 | 0.083275 | 0.083275 | 0.0 0.93 Other | | 0.01252 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467418 ave 467418 max 467418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467418 Ave neighs/atom = 233.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.135912924569, Press = 1.39997787024067 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7603.8501 -7603.8501 -7680.9613 -7680.9613 298.42821 298.42821 24154.506 24154.506 1350.1014 1350.1014 42000 -7607.6447 -7607.6447 -7682.3022 -7682.3022 288.93227 288.93227 24144.102 24144.102 1634.4285 1634.4285 Loop time of 14.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 6.032 ns/day, 3.979 hours/ns, 69.812 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.101 | 14.101 | 14.101 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056268 | 0.056268 | 0.056268 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15427 | 0.15427 | 0.15427 | 0.0 | 1.08 Other | | 0.01264 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467062 ave 467062 max 467062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467062 Ave neighs/atom = 233.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.177986296673, Press = 1.68461567763455 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7607.6447 -7607.6447 -7682.3022 -7682.3022 288.93227 288.93227 24144.102 24144.102 1634.4285 1634.4285 43000 -7602.9267 -7602.9267 -7679.2997 -7679.2997 295.57136 295.57136 24135.9 24135.9 2795.4813 2795.4813 Loop time of 10.5796 on 1 procs for 1000 steps with 2000 atoms Performance: 8.167 ns/day, 2.939 hours/ns, 94.521 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.418 | 10.418 | 10.418 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065695 | 0.065695 | 0.065695 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083086 | 0.083086 | 0.083086 | 0.0 | 0.79 Other | | 0.01235 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467578 ave 467578 max 467578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467578 Ave neighs/atom = 233.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.242771476795, Press = 2.44724110905414 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7602.9267 -7602.9267 -7679.2997 -7679.2997 295.57136 295.57136 24135.9 24135.9 2795.4813 2795.4813 44000 -7607.0015 -7607.0015 -7682.0237 -7682.0237 290.34365 290.34365 24107.779 24107.779 4230.4023 4230.4023 Loop time of 14.0129 on 1 procs for 1000 steps with 2000 atoms Performance: 6.166 ns/day, 3.892 hours/ns, 71.363 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.801 | 13.801 | 13.801 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035754 | 0.035754 | 0.035754 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12375 | 0.12375 | 0.12375 | 0.0 | 0.88 Other | | 0.05248 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467750 ave 467750 max 467750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467750 Ave neighs/atom = 233.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.26647706771, Press = 4.43478451462059 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7607.0015 -7607.0015 -7682.0237 -7682.0237 290.34365 290.34365 24107.779 24107.779 4230.4023 4230.4023 45000 -7609.5992 -7609.5992 -7683.4223 -7683.4223 285.70292 285.70292 24148.256 24148.256 1195.0524 1195.0524 Loop time of 11.9853 on 1 procs for 1000 steps with 2000 atoms Performance: 7.209 ns/day, 3.329 hours/ns, 83.436 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.734 | 11.734 | 11.734 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035755 | 0.035755 | 0.035755 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20326 | 0.20326 | 0.20326 | 0.0 | 1.70 Other | | 0.01247 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469532 ave 469532 max 469532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469532 Ave neighs/atom = 234.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.263536579272, Press = 3.4511655042857 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7609.5992 -7609.5992 -7683.4223 -7683.4223 285.70292 285.70292 24148.256 24148.256 1195.0524 1195.0524 46000 -7606.0528 -7606.0528 -7681.1953 -7681.1953 290.8093 290.8093 24157.216 24157.216 973.38768 973.38768 Loop time of 11.5559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.477 ns/day, 3.210 hours/ns, 86.536 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.333 | 11.333 | 11.333 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066857 | 0.066857 | 0.066857 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12334 | 0.12334 | 0.12334 | 0.0 | 1.07 Other | | 0.03223 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6039 ave 6039 max 6039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467636 ave 467636 max 467636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467636 Ave neighs/atom = 233.818 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.28558370051, Press = 3.18238712417337 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7606.0528 -7606.0528 -7681.1953 -7681.1953 290.8093 290.8093 24157.216 24157.216 973.38768 973.38768 47000 -7604.3302 -7604.3302 -7680.9148 -7680.9148 296.39052 296.39052 24174.52 24174.52 -73.675236 -73.675236 Loop time of 11.3747 on 1 procs for 1000 steps with 2000 atoms Performance: 7.596 ns/day, 3.160 hours/ns, 87.914 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03575 | 0.03575 | 0.03575 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1435 | 0.1435 | 0.1435 | 0.0 | 1.26 Other | | 0.01234 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467680 ave 467680 max 467680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467680 Ave neighs/atom = 233.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.280043008335, Press = 2.85840323135126 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7604.3302 -7604.3302 -7680.9148 -7680.9148 296.39052 296.39052 24174.52 24174.52 -73.675236 -73.675236 48000 -7608.1463 -7608.1463 -7683.9021 -7683.9021 293.18308 293.18308 24174.388 24174.388 -591.98939 -591.98939 Loop time of 12.5845 on 1 procs for 1000 steps with 2000 atoms Performance: 6.866 ns/day, 3.496 hours/ns, 79.463 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.422 | 12.422 | 12.422 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056158 | 0.056158 | 0.056158 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.093513 | 0.093513 | 0.093513 | 0.0 | 0.74 Other | | 0.01239 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466348 ave 466348 max 466348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466348 Ave neighs/atom = 233.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.347530952105, Press = 2.58036393371532 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7608.1463 -7608.1463 -7683.9021 -7683.9021 293.18308 293.18308 24174.388 24174.388 -591.98939 -591.98939 49000 -7606.3837 -7606.3837 -7681.274 -7681.274 289.83303 289.83303 24213.326 24213.326 -2914.5813 -2914.5813 Loop time of 11.6176 on 1 procs for 1000 steps with 2000 atoms Performance: 7.437 ns/day, 3.227 hours/ns, 86.076 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.446 | 11.446 | 11.446 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055734 | 0.055734 | 0.055734 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10334 | 0.10334 | 0.10334 | 0.0 | 0.89 Other | | 0.01246 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466844 ave 466844 max 466844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466844 Ave neighs/atom = 233.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342857253337, Press = 3.36934284227823 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7606.3837 -7606.3837 -7681.274 -7681.274 289.83303 289.83303 24213.326 24213.326 -2914.5813 -2914.5813 50000 -7607.8145 -7607.8145 -7683.2162 -7683.2162 291.81218 291.81218 24218.928 24218.928 -3594.7607 -3594.7607 Loop time of 9.81338 on 1 procs for 1000 steps with 2000 atoms Performance: 8.804 ns/day, 2.726 hours/ns, 101.902 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6216 | 9.6216 | 9.6216 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05499 | 0.05499 | 0.05499 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12437 | 0.12437 | 0.12437 | 0.0 | 1.27 Other | | 0.01236 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464938 ave 464938 max 464938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464938 Ave neighs/atom = 232.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274286858621, Press = 2.24263897347696 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7607.8145 -7607.8145 -7683.2162 -7683.2162 291.81218 291.81218 24218.928 24218.928 -3594.7607 -3594.7607 51000 -7607.8348 -7607.8348 -7682.3254 -7682.3254 288.28654 288.28654 24190.346 24190.346 -1560.3531 -1560.3531 Loop time of 10.8423 on 1 procs for 1000 steps with 2000 atoms Performance: 7.969 ns/day, 3.012 hours/ns, 92.231 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055206 | 0.055206 | 0.055206 | 0.0 | 0.51 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.083478 | 0.083478 | 0.083478 | 0.0 | 0.77 Other | | 0.01226 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464766 ave 464766 max 464766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464766 Ave neighs/atom = 232.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.266581491242, Press = 1.66777433937573 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7607.8348 -7607.8348 -7682.3254 -7682.3254 288.28654 288.28654 24190.346 24190.346 -1560.3531 -1560.3531 52000 -7604.7729 -7604.7729 -7681.324 -7681.324 296.26064 296.26064 24192.286 24192.286 -1548.5206 -1548.5206 Loop time of 10.5624 on 1 procs for 1000 steps with 2000 atoms Performance: 8.180 ns/day, 2.934 hours/ns, 94.676 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.37 | 10.37 | 10.37 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035563 | 0.035563 | 0.035563 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12411 | 0.12411 | 0.12411 | 0.0 | 1.18 Other | | 0.03238 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466094 ave 466094 max 466094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466094 Ave neighs/atom = 233.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.290761176022, Press = 1.3194924096509 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7604.7729 -7604.7729 -7681.324 -7681.324 296.26064 296.26064 24192.286 24192.286 -1548.5206 -1548.5206 53000 -7608.6948 -7608.6948 -7682.9267 -7682.9267 287.28526 287.28526 24177.74 24177.74 -918.40794 -918.40794 Loop time of 10.6302 on 1 procs for 1000 steps with 2000 atoms Performance: 8.128 ns/day, 2.953 hours/ns, 94.072 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.478 | 10.478 | 10.478 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05616 | 0.05616 | 0.05616 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083311 | 0.083311 | 0.083311 | 0.0 | 0.78 Other | | 0.01228 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6056 ave 6056 max 6056 min Histogram: 1 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465108 ave 465108 max 465108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465108 Ave neighs/atom = 232.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.104260584777, Press = 1.93837135989515 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7599.7886 -7599.7886 -7680.3481 -7680.3481 311.77341 311.77341 24233.988 24233.988 -3981.9958 -3981.9958 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 Loop time of 12.0025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.198 ns/day, 3.334 hours/ns, 83.316 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.831 | 11.831 | 11.831 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035762 | 0.035762 | 0.035762 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12385 | 0.12385 | 0.12385 | 0.0 | 1.03 Other | | 0.01232 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463546 ave 463546 max 463546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463546 Ave neighs/atom = 231.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.098972953132, Press = 2.85067623694128 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 Loop time of 10.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.996 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035909 | 0.035909 | 0.035909 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1037 | 0.1037 | 0.1037 | 0.0 | 0.94 Other | | 0.01227 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464660 ave 464660 max 464660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464660 Ave neighs/atom = 232.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.029333003322, Press = 2.99901191428596 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 Loop time of 11.6841 on 1 procs for 1000 steps with 2000 atoms Performance: 7.395 ns/day, 3.246 hours/ns, 85.587 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14307 | 0.14307 | 0.14307 | 0.0 | 1.22 Other | | 0.01222 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466816 ave 466816 max 466816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466816 Ave neighs/atom = 233.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.035676317649, Press = 2.18051685801636 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 Loop time of 10.4856 on 1 procs for 1000 steps with 2000 atoms Performance: 8.240 ns/day, 2.913 hours/ns, 95.369 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056109 | 0.056109 | 0.056109 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12393 | 0.12393 | 0.12393 | 0.0 | 1.18 Other | | 0.0124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094 ave 6094 max 6094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467080 ave 467080 max 467080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467080 Ave neighs/atom = 233.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.057257864074, Press = 1.22640889855369 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 Loop time of 10.3599 on 1 procs for 1000 steps with 2000 atoms Performance: 8.340 ns/day, 2.878 hours/ns, 96.526 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035743 | 0.035743 | 0.035743 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10377 | 0.10377 | 0.10377 | 0.0 | 1.00 Other | | 0.01243 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465738 ave 465738 max 465738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465738 Ave neighs/atom = 232.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.110627507566, Press = 1.05205632592028 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 Loop time of 9.3945 on 1 procs for 1000 steps with 2000 atoms Performance: 9.197 ns/day, 2.610 hours/ns, 106.445 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2219 | 9.2219 | 9.2219 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057015 | 0.057015 | 0.057015 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10348 | 0.10348 | 0.10348 | 0.0 | 1.10 Other | | 0.01204 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465782 ave 465782 max 465782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465782 Ave neighs/atom = 232.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.132185333059, Press = 1.23937961176808 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 Loop time of 9.6687 on 1 procs for 1000 steps with 2000 atoms Performance: 8.936 ns/day, 2.686 hours/ns, 103.427 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.506 | 9.506 | 9.506 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035993 | 0.035993 | 0.035993 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10425 | 0.10425 | 0.10425 | 0.0 | 1.08 Other | | 0.02248 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464494 ave 464494 max 464494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464494 Ave neighs/atom = 232.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131407616735, Press = 2.55870766761274 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 Loop time of 9.78006 on 1 procs for 1000 steps with 2000 atoms Performance: 8.834 ns/day, 2.717 hours/ns, 102.249 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6081 | 9.6081 | 9.6081 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1039 | 0.1039 | 0.1039 | 0.0 | 1.06 Other | | 0.03241 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6008 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464390 ave 464390 max 464390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464390 Ave neighs/atom = 232.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.150693142929, Press = 3.28065095989477 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 Loop time of 9.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 9.180 ns/day, 2.614 hours/ns, 106.246 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2404 | 9.2404 | 9.2404 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03568 | 0.03568 | 0.03568 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12363 | 0.12363 | 0.12363 | 0.0 | 1.31 Other | | 0.01238 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465832 ave 465832 max 465832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465832 Ave neighs/atom = 232.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.138103650583, Press = 2.18052631411886 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 Loop time of 8.62744 on 1 procs for 1000 steps with 2000 atoms Performance: 10.015 ns/day, 2.397 hours/ns, 115.909 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4535 | 8.4535 | 8.4535 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05669 | 0.05669 | 0.05669 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10489 | 0.10489 | 0.10489 | 0.0 | 1.22 Other | | 0.01233 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468234 ave 468234 max 468234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468234 Ave neighs/atom = 234.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.153131983689, Press = 1.36667945109038 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 Loop time of 11.027 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.687 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035766 | 0.035766 | 0.035766 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12293 | 0.12293 | 0.12293 | 0.0 | 1.11 Other | | 0.01223 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466004 ave 466004 max 466004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466004 Ave neighs/atom = 233.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.166914590635, Press = 0.876254243013944 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 Loop time of 9.39205 on 1 procs for 1000 steps with 2000 atoms Performance: 9.199 ns/day, 2.609 hours/ns, 106.473 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2325 | 9.2325 | 9.2325 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057407 | 0.057407 | 0.057407 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089725 | 0.089725 | 0.089725 | 0.0 | 0.96 Other | | 0.01243 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466596 ave 466596 max 466596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466596 Ave neighs/atom = 233.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168949352706, Press = 0.898784918096259 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 Loop time of 10.5338 on 1 procs for 1000 steps with 2000 atoms Performance: 8.202 ns/day, 2.926 hours/ns, 94.933 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.361 | 10.361 | 10.361 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035667 | 0.035667 | 0.035667 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10494 | 0.10494 | 0.10494 | 0.0 | 1.00 Other | | 0.03244 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465970 ave 465970 max 465970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465970 Ave neighs/atom = 232.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181824961307, Press = 1.09213364054513 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 Loop time of 9.24481 on 1 procs for 1000 steps with 2000 atoms Performance: 9.346 ns/day, 2.568 hours/ns, 108.169 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1064 | 9.1064 | 9.1064 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035886 | 0.035886 | 0.035886 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.09025 | 0.09025 | 0.09025 | 0.0 | 0.98 Other | | 0.01227 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462662 ave 462662 max 462662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462662 Ave neighs/atom = 231.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.181431420993, Press = 2.52734134748684 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 Loop time of 9.61317 on 1 procs for 1000 steps with 2000 atoms Performance: 8.988 ns/day, 2.670 hours/ns, 104.024 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4587 | 9.4587 | 9.4587 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035757 | 0.035757 | 0.035757 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10377 | 0.10377 | 0.10377 | 0.0 | 1.08 Other | | 0.01489 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463782 ave 463782 max 463782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463782 Ave neighs/atom = 231.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.198183444948, Press = 2.27855606938906 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 Loop time of 9.08868 on 1 procs for 1000 steps with 2000 atoms Performance: 9.506 ns/day, 2.525 hours/ns, 110.027 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9365 | 8.9365 | 8.9365 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03587 | 0.03587 | 0.03587 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083878 | 0.083878 | 0.083878 | 0.0 | 0.92 Other | | 0.0324 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465836 ave 465836 max 465836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465836 Ave neighs/atom = 232.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.20902456794, Press = 1.62552548141551 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 Loop time of 10.219 on 1 procs for 1000 steps with 2000 atoms Performance: 8.455 ns/day, 2.839 hours/ns, 97.857 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.066 | 10.066 | 10.066 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036006 | 0.036006 | 0.036006 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10428 | 0.10428 | 0.10428 | 0.0 | 1.02 Other | | 0.01223 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465280 ave 465280 max 465280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465280 Ave neighs/atom = 232.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.18407787826, Press = 1.23999778552667 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 Loop time of 14.0912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.131 ns/day, 3.914 hours/ns, 70.966 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.796 | 13.796 | 13.796 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035929 | 0.035929 | 0.035929 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19687 | 0.19687 | 0.19687 | 0.0 | 1.40 Other | | 0.0624 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467502 ave 467502 max 467502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467502 Ave neighs/atom = 233.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176689194476, Press = 0.274722371947737 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 Loop time of 11.7652 on 1 procs for 1000 steps with 2000 atoms Performance: 7.344 ns/day, 3.268 hours/ns, 84.996 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096358 | 0.096358 | 0.096358 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.89 Other | | 0.01256 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466528 ave 466528 max 466528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466528 Ave neighs/atom = 233.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.203407105808, Press = -0.795374396106813 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 Loop time of 13.2075 on 1 procs for 1000 steps with 2000 atoms Performance: 6.542 ns/day, 3.669 hours/ns, 75.714 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.072 | 13.072 | 13.072 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035861 | 0.035861 | 0.035861 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087252 | 0.087252 | 0.087252 | 0.0 | 0.66 Other | | 0.01229 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463512 ave 463512 max 463512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463512 Ave neighs/atom = 231.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.231730470584, Press = 1.07271507074766 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 Loop time of 13.4136 on 1 procs for 1000 steps with 2000 atoms Performance: 6.441 ns/day, 3.726 hours/ns, 74.551 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.152 | 13.152 | 13.152 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055753 | 0.055753 | 0.055753 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15976 | 0.15976 | 0.15976 | 0.0 | 1.19 Other | | 0.0461 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462702 ave 462702 max 462702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462702 Ave neighs/atom = 231.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.266821355849, Press = 1.71481781072206 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 Loop time of 12.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 6.766 ns/day, 3.547 hours/ns, 78.307 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.571 | 12.571 | 12.571 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0435 | 0.0435 | 0.0435 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14383 | 0.14383 | 0.14383 | 0.0 | 1.13 Other | | 0.01229 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464784 ave 464784 max 464784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464784 Ave neighs/atom = 232.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.27309995005, Press = 2.27666526655941 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 Loop time of 12.4158 on 1 procs for 1000 steps with 2000 atoms Performance: 6.959 ns/day, 3.449 hours/ns, 80.542 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.243 | 12.243 | 12.243 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056101 | 0.056101 | 0.056101 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.104 | 0.104 | 0.104 | 0.0 | 0.84 Other | | 0.01236 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464866 ave 464866 max 464866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464866 Ave neighs/atom = 232.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.268735606086, Press = 2.4000651208901 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 Loop time of 13.8808 on 1 procs for 1000 steps with 2000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.042 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.669 | 13.669 | 13.669 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075861 | 0.075861 | 0.075861 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083095 | 0.083095 | 0.083095 | 0.0 | 0.60 Other | | 0.05231 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466738 ave 466738 max 466738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466738 Ave neighs/atom = 233.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278363574816, Press = 1.25342874400334 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 Loop time of 12.9566 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.181 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036251 | 0.036251 | 0.036251 | 0.0 | 0.28 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 1.19 Other | | 0.01228 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468306 ave 468306 max 468306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468306 Ave neighs/atom = 234.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.27954209322, Press = 0.897449950285422 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 Loop time of 12.963 on 1 procs for 1000 steps with 2000 atoms Performance: 6.665 ns/day, 3.601 hours/ns, 77.143 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043359 | 0.043359 | 0.043359 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14471 | 0.14471 | 0.14471 | 0.0 | 1.12 Other | | 0.01249 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465434 ave 465434 max 465434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465434 Ave neighs/atom = 232.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.297489773824, Press = 0.876515913910581 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 Loop time of 13.717 on 1 procs for 1000 steps with 2000 atoms Performance: 6.299 ns/day, 3.810 hours/ns, 72.902 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.504 | 13.504 | 13.504 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076601 | 0.076601 | 0.076601 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10433 | 0.10433 | 0.10433 | 0.0 | 0.76 Other | | 0.0325 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465694 ave 465694 max 465694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465694 Ave neighs/atom = 232.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295364666323, Press = 0.897862635595135 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 Loop time of 14.0145 on 1 procs for 1000 steps with 2000 atoms Performance: 6.165 ns/day, 3.893 hours/ns, 71.355 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.771 | 13.771 | 13.771 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055962 | 0.055962 | 0.055962 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15482 | 0.15482 | 0.15482 | 0.0 | 1.10 Other | | 0.03224 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465412 ave 465412 max 465412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465412 Ave neighs/atom = 232.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.246323063256, Press = 1.00456214996882 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 Loop time of 11.886 on 1 procs for 1000 steps with 2000 atoms Performance: 7.269 ns/day, 3.302 hours/ns, 84.133 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.667 | 11.667 | 11.667 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056562 | 0.056562 | 0.056562 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 1.26 Other | | 0.01246 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982 ave 5982 max 5982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463490 ave 463490 max 463490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463490 Ave neighs/atom = 231.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235641792741, Press = 2.04281579815769 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 Loop time of 14.4101 on 1 procs for 1000 steps with 2000 atoms Performance: 5.996 ns/day, 4.003 hours/ns, 69.396 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11701 | 0.11701 | 0.11701 | 0.0 | 0.81 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 1.00 Other | | 0.03288 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463336 ave 463336 max 463336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463336 Ave neighs/atom = 231.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.185328959648, Press = 2.01702448335733 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 Loop time of 14.2602 on 1 procs for 1000 steps with 2000 atoms Performance: 6.059 ns/day, 3.961 hours/ns, 70.125 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.029 | 14.029 | 14.029 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075597 | 0.075597 | 0.075597 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14376 | 0.14376 | 0.14376 | 0.0 | 1.01 Other | | 0.01215 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465868 ave 465868 max 465868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465868 Ave neighs/atom = 232.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173498239541, Press = 1.28182722687518 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 Loop time of 15.5652 on 1 procs for 1000 steps with 2000 atoms Performance: 5.551 ns/day, 4.324 hours/ns, 64.246 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.312 | 15.312 | 15.312 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076023 | 0.076023 | 0.076023 | 0.0 | 0.49 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 1.06 Other | | 0.01246 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466016 ave 466016 max 466016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466016 Ave neighs/atom = 233.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143601426055, Press = 1.1739146593001 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 86000 -7597.1171 -7597.1171 -7678.1374 -7678.1374 313.55661 313.55661 24147.23 24147.23 2262.1071 2262.1071 Loop time of 11.5483 on 1 procs for 1000 steps with 2000 atoms Performance: 7.482 ns/day, 3.208 hours/ns, 86.593 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.369 | 11.369 | 11.369 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037188 | 0.037188 | 0.037188 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12823 | 0.12823 | 0.12823 | 0.0 | 1.11 Other | | 0.01382 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465392 ave 465392 max 465392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465392 Ave neighs/atom = 232.696 Neighbor list builds = 0 Dangerous builds = 0 24182.9726801167 LAMMPS calculation completed