LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1472 3.1472 3.1472 Created orthogonal box = (0 0 0) to (31.472 31.472 31.472) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000303984 secWAWARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 31172.5992775416 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13559.085 -13559.085 -13640 -13640 313.15 313.15 31172.599 31172.599 2772.5201 2772.5201 1000 -13482.102 -13482.102 -13559.904 -13559.904 301.09826 301.09826 31153.992 31153.992 -875.71694 -875.71694 Loop time of 8.21358 on 1 procs for 1000 steps with 2000 atoms Performance: 10.519 ns/day, 2.282 hours/ns, 121.750 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8486 | 7.8486 | 7.8486 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018677 | 0.018677 | 0.018677 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29555 | 0.29555 | 0.29555 | 0.0 | 3.60 Other | | 0.05068 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13482.102 -13482.102 -13559.904 -13559.904 301.09826 301.09826 31153.992 31153.992 -875.71694 -875.71694 2000 -13477.31 -13477.31 -13560.889 -13560.889 323.46307 323.46307 31144.641 31144.641 368.36068 368.36068 Loop time of 9.16299 on 1 procs for 1000 steps with 2000 atoms Performance: 9.429 ns/day, 2.545 hours/ns, 109.135 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7736 | 8.7736 | 8.7736 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 1.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23454 | 0.23454 | 0.23454 | 0.0 | 2.56 Other | | 0.05057 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 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: 118522 ave 118522 max 118522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118522 Ave neighs/atom = 59.261 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) = 3.701 | 3.701 | 3.701 Mbytes Step Totg g v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13477.31 -13477.31 -13560.889 -13560.889 323.46307 323.46307 31144.641 31144.641 368.36068 368.36068 3000 -13482.544 -13482.544 -13563.709 -13563.709 314.11612 314.11612 31178.991 31178.991 -2515.5356 -2515.5356 Loop time of 9.08142 on 1 procs for 1000 steps with 2000 atoms Performance: 9.514 ns/day, 2.523 hours/ns, 110.115 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7527 | 8.7527 | 8.7527 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21253 | 0.21253 | 0.21253 | 0.0 | 2.34 Other | | 0.07646 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3078 ave 3078 max 3078 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: 118616 ave 118616 max 118616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118616 Ave neighs/atom = 59.308 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13482.544 -13482.544 -13563.709 -13563.709 314.11612 314.11612 31178.991 31178.991 -2515.5356 -2515.5356 4000 -13477.153 -13477.153 -13558.981 -13558.981 316.68111 316.68111 31136.894 31136.894 967.53575 967.53575 Loop time of 9.05591 on 1 procs for 1000 steps with 2000 atoms Performance: 9.541 ns/day, 2.516 hours/ns, 110.425 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6726 | 8.6726 | 8.6726 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 1.25 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.25934 | 0.25934 | 0.25934 | 0.0 | 2.86 Other | | 0.01046 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068 ave 3068 max 3068 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: 118464 ave 118464 max 118464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118464 Ave neighs/atom = 59.232 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13477.153 -13477.153 -13558.981 -13558.981 316.68111 316.68111 31136.894 31136.894 967.53575 967.53575 5000 -13481.978 -13481.978 -13563.444 -13563.444 315.27905 315.27905 31153.192 31153.192 -40.858017 -40.858017 Loop time of 9.10207 on 1 procs for 1000 steps with 2000 atoms Performance: 9.492 ns/day, 2.528 hours/ns, 109.865 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8911 | 8.8911 | 8.8911 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049557 | 0.049557 | 0.049557 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 1.66 Other | | 0.01022 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3081 ave 3081 max 3081 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: 118696 ave 118696 max 118696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118696 Ave neighs/atom = 59.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 306.087651746879, Press = 252.956297521296 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13481.978 -13481.978 -13563.444 -13563.444 315.27905 315.27905 31153.192 31153.192 -40.858017 -40.858017 6000 -13478.04 -13478.04 -13559.443 -13559.443 315.03605 315.03605 31112.165 31112.165 3573.9353 3573.9353 Loop time of 9.07858 on 1 procs for 1000 steps with 2000 atoms Performance: 9.517 ns/day, 2.522 hours/ns, 110.149 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7757 | 8.7757 | 8.7757 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11255 | 0.11255 | 0.11255 | 0.0 | 1.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17985 | 0.17985 | 0.17985 | 0.0 | 1.98 Other | | 0.01043 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3083 ave 3083 max 3083 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: 118560 ave 118560 max 118560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118560 Ave neighs/atom = 59.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.090982806559, Press = -8.52523828201979 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13478.04 -13478.04 -13559.443 -13559.443 315.03605 315.03605 31112.165 31112.165 3573.9353 3573.9353 7000 -13483.752 -13483.752 -13563.98 -13563.98 310.4917 310.4917 31155.461 31155.461 -565.11232 -565.11232 Loop time of 9.08073 on 1 procs for 1000 steps with 2000 atoms Performance: 9.515 ns/day, 2.522 hours/ns, 110.123 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6957 | 8.6957 | 8.6957 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076357 | 0.076357 | 0.076357 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25828 | 0.25828 | 0.25828 | 0.0 | 2.84 Other | | 0.05039 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 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: 118714 ave 118714 max 118714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118714 Ave neighs/atom = 59.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.848670502627, Press = 25.6241824501224 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13483.752 -13483.752 -13563.98 -13563.98 310.4917 310.4917 31155.461 31155.461 -565.11232 -565.11232 8000 -13479.561 -13479.561 -13560.433 -13560.433 312.98187 312.98187 31165.896 31165.896 -2312.6612 -2312.6612 Loop time of 9.06439 on 1 procs for 1000 steps with 2000 atoms Performance: 9.532 ns/day, 2.518 hours/ns, 110.322 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8678 | 8.8678 | 8.8678 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040642 | 0.040642 | 0.040642 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12562 | 0.12562 | 0.12562 | 0.0 | 1.39 Other | | 0.03027 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 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: 118508 ave 118508 max 118508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118508 Ave neighs/atom = 59.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.425794419775, Press = 1.07436925257319 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13479.561 -13479.561 -13560.433 -13560.433 312.98187 312.98187 31165.896 31165.896 -2312.6612 -2312.6612 9000 -13481.933 -13481.933 -13562.279 -13562.279 310.94641 310.94641 31140.819 31140.819 1059.9205 1059.9205 Loop time of 9.08232 on 1 procs for 1000 steps with 2000 atoms Performance: 9.513 ns/day, 2.523 hours/ns, 110.104 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7473 | 8.7473 | 8.7473 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039724 | 0.039724 | 0.039724 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24502 | 0.24502 | 0.24502 | 0.0 | 2.70 Other | | 0.05025 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099 ave 3099 max 3099 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: 118458 ave 118458 max 118458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118458 Ave neighs/atom = 59.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.788030839551, Press = 9.48812244221373 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13481.933 -13481.933 -13562.279 -13562.279 310.94641 310.94641 31140.819 31140.819 1059.9205 1059.9205 10000 -13476.586 -13476.586 -13557.541 -13557.541 313.30303 313.30303 31138.417 31138.417 49.371305 49.371305 Loop time of 9.12326 on 1 procs for 1000 steps with 2000 atoms Performance: 9.470 ns/day, 2.534 hours/ns, 109.610 timesteps/s 33.0% CPU use with 1 MPI xsks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8992 | 8.8992 | 8.8992 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04034 | 0.04034 | 0.04034 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17332 | 0.17332 | 0.17332 | 0.0 | 1.90 Other | | 0.01039 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 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: 118644 ave 118644 max 118644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118644 Ave neighs/atom = 59.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.446999437839, Press = 13.1629150517876 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13476.586 -13476.586 -13557.541 -13557.541 313.30303 313.30303 31138.417 31138.417 49.371305 49.371305 11000 -13479.349 -13479.349 -13559.939 -13559.939 311.89128 311.89128 31117.917 31117.917 3435.4045 3435.4045 Loop time of 8.77719 on 1 procs for 1000 steps with 2000 atoms Performance: 9.844 ns/day, 2.438 hours/ns, 113.932 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4398 | 8.4398 | 8.4398 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 1.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20369 | 0.20369 | 0.20369 | 0.0 | 2.32 Other | | 0.01022 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096 ave 3096 max 3096 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: 118750 ave 118750 max 118750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118750 Ave neighs/atom = 59.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.787287803801, Press = -7.21211511769255 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13479.349 -13479.349 -13559.939 -13559.939 311.89128 311.89128 31117.917 31117.917 3435.4045 3435.4045 12000 -13481.752 -13481.752 -13559.863 -13559.863 302.29748 302.29748 31192.887 31192.887 -4650.59 -4650.59 Loop time of 8.94529 on 1 procs for 1000 steps with 2000 atoms Performance: 9.659 ns/day, 2.485 hours/ns, 111.791 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7206 | 8.7206 | 8.7206 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17461 | 0.17461 | 0.17461 | 0.0 | 1.95 Other | | 0.03027 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 av mmax 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118548 ave 118548 max 118548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118548 Ave neighs/atom = 59.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366267981525, Press = 3.89807162208037 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13488.655 -13488.655 -13566.868 -13566.868 302.69089 302.69089 31127.924 31127.924 2745.9789 2745.9789 13000 -13491.642 -13491.642 -13565.908 -13565.908 287.41694 287.41694 31171.488 31171.488 -1643.5098 -1643.5098 Loop time of 9.07213 on 1 procs for 1000 steps with 2000 atoms Performance: 9.524 ns/day, 2.520 hours/ns, 110.228 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7766 | 8.7766 | 8.7766 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05952 | 0.05952 | 0.05952 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20557 | 0.20557 | 0.20557 | 0.0 | 2.27 Other | | 0.03038 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 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: 118614 ave 118614 max 118614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118614 Ave neighs/atom = 59.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.535872638519, Press = -2.31808404918271 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13491.642 -13491.642 -13565.908 -13565.908 287.41694 287.41694 31171.488 31171.488 -1643.5098 -1643.5098 14000 -13492.17 -13492.17 -13569.413 -13569.413 298.93757 298.93757 31176.383 31176.383 -1724.7658 -1724.7658 Loop time of 9.05487 on 1 procs for 1000 steps with 2000 atoms Performance: 9.542 ns/day, 2.515 hours/ns, 110.438 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.759 | 8.759 | 8.759 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09957 | 0.09957 | 0.09957 | 0.0 | 1.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18582 | 0.18582 | 0.18582 | 0.0 | 2.05 Other | | 0.0104 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3067 ave 3067 max 3067 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: 118404 ave 118404 max 118404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118404 Ave neighs/atom = 59.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.629682853609, Press = 10.9387944594204 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13492.17 -13492.17 -13569.413 -13569.413 298.93757 298.93757 31176.383 31176.383 -1724.7658 -1724.7658 15000 -13490.728 -1349.7728 -13565.184 -13565.184 288.15035 288.15035 31133.431 31133.431 1959.7603 1959.7603 Loop time of 8.33141 on 1 procs for 1000 steps with 2000 atoms Performance: 10.370 ns/day, 2.314 hours/ns, 120.028 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.058 | 8.058 | 8.058 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039278 | 0.039278 | 0.039278 | 0.0 | 0.47 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.22382 | 0.22382 | 0.22382 | 0.0 | 2.69 Other | | 0.01031 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3088 ave 3088 max 3088 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: 118410 ave 118410 max 118410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118410 Ave neighs/atom = 59.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.23796209446, Press = 7.00397359851319 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13490.728 -13490.728 -13565.184 -13565.184 288.15035 288.15035 31133.431 31133.431 1959.7603 1959.7603 16000 -13487.214 -13487.214 -13564.787 -13564.787 300.21401 300.21401 31132.24 31132.24 2338.1895 2338.1895 Loop time of 8.35115 on 1 procs for 1000 steps with 2000 atoms Performance: 10.346 ns/day, 2.320 hours/ns, 119.744 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0175 | 8.0175 | 8.0175 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039506 | 0.039506 | 0.039506 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24395 | 0.24395 | 0.24395 | 0.0 | 2.92 Other | | 0.05017 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 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: 118614 ave 118614 max 118614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118614 Ave neighs/atom = 59.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.218650581323, Press = 1.45043733811619 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13487.214 -13487.214 -13564.787 -13564.787 300.21401 300.21401 31132.24 31132.24 2338.1895 2338.1895 17000 -13492.019 -13492.019 -13566.804 -13566.804 289.42753 289.42753 31150.802 31150.802 956.45585 956.45585 Loop time of 7.93917 on 1 procs for 1000 steps with 2000 atoms Performance: 10.883 ns/day, 2.205 hours/ns, 125.958 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6846 | 7.6846 | 7.6846 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039524 | 0.039524 | 0.039524 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1446 | 0.14467 | 0.14467 | 0.0 | 1.82 Other | | 0.07037 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 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: 118592 ave 118592 max 118592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118592 Ave neighs/atom = 59.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.276307597846, Press = 4.61623371404942 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13492.019 -13492.019 -13566.804 -13566.804 289.42753 289.42753 31150.802 31150.802 956.45585 956.45585 18000 -13484.712 -13484.712 -13564.537 -13564.537 308.92861 308.92861 31124.108 31124.108 3033.8684 3033.8684 Loop time of 8.34101 on 1 procs for 1000 steps with 2000 atoms Performance: 10.358 ns/day, 2.317 hours/ns, 119.890 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0166 | 8.0166 | 8.0166 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27481 | 0.27481 | 0.27481 | 0.0 | 3.29 Other | | 0.03035 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 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: 118566 ave 118566 max 118566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118566 Ave neighs/atom = 59.283 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.367207695525, Press = -0.532883767637055 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13484.712 -13484.712 -13564.537 -13564.537 308.92861 308.92861 31124.108 31124.108 3033.8684 3033.8684 19000 -13491.6 -13491.6 -13565.701 -13565.701 286.77826 286.77826 31173.183 31173.183 -1787.4417 -1787.4417 Loop time of 8.16351 on 1 procs for 1000 steps with 2000 atoms Performance: 10.584 ns/day, 2.268 hours/ns, 122.496 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8844 | 7.8844 | 7.8844 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04861 | 0.04861 | 0.04861 | 0.0 | 0.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22026 | 0.22026 | 0.22026 | 0.0 | 2.70 Other | | 0.01024 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 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: 118644 ave 118644 max 118644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118644 Ave neighs/atom = 59.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.463344728897, Press = 5.00395027884479 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 MSttes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13491.6 -13491.6 -13565.701 -13565.701 286.77826 286.77826 31173.183 31173.183 -1787.4417 -1787.4417 20000 -13486.653 -13486.653 -13563.612 -13563.612 297.83877 297.83877 31129.671 31129.671 2358.6968 2358.6968 Loop time of 7.86449 on 1 procs for 1000 steps with 2000 atoms Performance: 10.986 ns/day, 2.185 hours/ns, 127.154 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5096 | 7.5096 | 7.5096 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039922 | 0.039922 | 0.039922 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24461 | 0.24461 | 0.24461 | 0.0 | 3.11 Other | | 0.07032 | | | 0.89 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 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: 118490 ave 118490 max 118490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118490 Ave neighs/atom = 59.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.597108441729, Press = 4.59078257416096 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13486.653 -13486.653 -13563.612 -13563.612 297.83877 297.83877 31129.671 31129.671 2358.6968 2358.6968 21000 -13489.642 -13489.642 -13565.239 -13565.239 292.56804 292.56804 31159.863 31159.863 -271.49672 -271.49672 Loop time of 7.65659 on 1 procs for 1000 steps with 2000 atoms Performance: 11.284 ns/day, 2.127 hours/ns, 130.607 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4026 | 7.4026 | 7.4026 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059283 | 0.059283 | 0.059283 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18441 | 0.18441 | 0.18441 | 0.0 | 2.41 Other | | 0.01028 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 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: 118674 ave 118674 max 118674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118674 Ave neighs/atom = 59.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.563453830093, Press = 0.807324865989756 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13489.642 -13489.642 -13565.239 -13565.239 292.56804 292.56804 31159.863 31159.863 -271.49672 -271.49672 22000 -13491.982 -13491.982 -13566.338 -13566.338 287.76433 287.76433 31162.637 31162.637 -569.40598 -569.40598 Loop time of 7.75236 on 1 procs for 1000 steps with 2000 atoms Performance: 11.145 ns/day, 2.153 hours/ns, 128.993 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------- Pair | 7.3976 | 7.3976 | 7.3976 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079587 | 0.079587 | 0.079587 | 0.0 | 1.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2649 | 0.2649 | 0.2649 | 0.0 | 3.42 Other | | 0.01029 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 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: 118452 ave 118452 max 118452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118452 Ave neighs/atom = 59.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.502044251643, Press = 4.39590252179495 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13491.982 -13491.982 -13566.338 -13566.338 287.76433 287.76433 31162.637 31162.637 -569.40598 -569.40598 23000 -13491.863 -13491.863 -13569.903 -13569.903 302.02397 302.02397 31135.913 31135.913 2396.479 2396.479 Loop time of 7.97577 on 1 procs for 1000 steps with 2000 atoms Performance: 10.833 ns/day, 2.215 hours/ns, 125.380 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6707 | 7.6707 | 7.6707 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07944 | 0.07944 | 0.07944 | 0.0 | 1.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19517 | 0.19517 | 0.19517 | 0.0 | 2.45 Other | | 0.0304 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3076 ave 3076 max 3076 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: 118538 ave 118538 max 118538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118538 Ave neighs/atom = 59.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342603696686, Press = 1.21623794393469 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13491.863 -13491.863 -13569.903 -13569.903 302.02397 302.02397 31135.913 31135.913 2396.479 2396.479 24000 -13492.181 -13492.181 -13565.836 -13565.836 285.05165 285.05165 31160.21 31160.21 -356.43231 -356.43231 Loop time of 8.08021 on 1 procs for 1000 steps with 2000 atoms Performance: 10.693 ns/day, 2.245 hours/ns, 123.759 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7343 | 7.7343 | 7.7343 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039577 | 0.039577 | 0.039577 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29548 | 0.29548 | 0.29548 | 0.0 | 3.66 Other | | 0.01081 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 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: 118488 ave 118488 max 118488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118488 Ave neighs/atom = 59.244 Nlighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.313460772283, Press = 1.85187049781981 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13492.181 -13492.181 -13565.836 -13565.836 285.05165 285.05165 31160.21 31160.21 -356.43231 -356.43231 25000 -13488.432 -13488.432 -13563.852 -13563.852 291.88408 291.88408 31127.823 31127.823 2707.0269 2707.0269 Loop time of 7.45771 on 1 procs for 1000 steps with 2000 atoms Performance: 11.585 ns/day, 2.072 hours/ns, 134.090 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2438 | 7.2438 | 7.2438 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039445 | 0.039445 | 0.039445 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16437 | 0.16437 | 0.16437 | 0.0 | 2.20 Other | | 0.0101 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 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: 118468 ave 118468 max 118468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118468 Ave neighs/atom = 59.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.325837707416, Press = 1.25638496276193 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13488.432 -13488.432 -13563.852 -13563.852 291.88408 291.88408 31127.823 31127.823 2707.0269 2707.0269 26000 -13491.803 -13491.803 -13567.997 -13567.997 294.87787 294.87787 31157.853 31157.853 216.60379 216.60379 Loop time of 7.15271 on 1 procs for 1000 steps with 2000 atoms Performance: 12.079 ns/day, 1.987 hours/ns, 139.807 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8385 | 6.8385 | 6.8385 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054659 | 0.054659 | 0.054659 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17405 | 0.17405 | 0.17405 | 0.0 | 2.43 Other | | 0.08543 | | | 1.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111 ave 3111 max 3111 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: 118652 ave 118652 max 118652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118652 Ave neighs/atom = 59.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359972518821, Press = -0.803197205107534 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13491.803 -13491.803 -13567.997 -13567.997 294.87787 294.87787 31157.853 31157.853 216.60379 216.60379 27000 -13489.185 -13489.185 -13565.251 -13565.251 294.38471 294.38471 31148.272 31148.272 438.67566 438.67566 Loop time of 7.76876 on 1 procs for 1000 steps with 2000 atomce Performance: 11.121 ns/day, 2.158 hours/ns, 128.721 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4103 | 7.4103 | 7.4103 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039012 | 0.039012 | 0.039012 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28924 | 0.28924 | 0.28924 | 0.0 | 3.72 Other | | 0.03018 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 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: 118470 ave 118470 max 118470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118470 Ave neighs/atom = 59.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.448634436939, Press = 1.01566383777429 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13489.185 -13489.185 -13565.251 -13565.251 294.38471 294.38471 31148.272 31148.272 438.67566 438.67566 28000 -13492.269 -13492.269 -13566.24 -13566.24 286.27294 286.27294 31149.213 31149.213 573.90178 573.90178 Loop time of 7.34264 on 1 procs for 1000 steps with 2000 atoms Performance: 11.767 ns/day, 2.040 hours/ns, 136.191 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0886 | 7.0886 | 7.0886 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039162 | 0.039162 | 0.039162 | 0.0 | 0.53 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18466 | 0.18466 | 0.18466 | 0.0 | 2.51 Other | | 0.03017 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3069 ave 3069 max 3069 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: 118568 ave 118568 max 118568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118568 Ave neighs/atom = 59.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424409275311, Press = -2.05408816648568 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13492.269 -13492.269 -13566.24 -13566.24 286.27294 286.27294 31149.213 31149.213 573.90178 573.90178 29000 -13488.745 -13488.745 -13565.565 -13565.565 297.30427 297.30427 31167.848 31167.848 -1605.9269 -1605.9269 Loop time of 7.31465 on 1 procs for 1000 steps with 2000 atoms Performance: 11.812 ns/day, 2.032 hours/ns, 136.712 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0593 | 7.0593 | 7.0593 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039661 | 0.039661 | 0.039661 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20527 | 0.20527 | 0.20527 | 0.0 | 2.81 Other | | 0.0104 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 N0 0 0 0 Nghost: 3140 ave 3140 max 3140 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: 118558 ave 118558 max 118558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118558 Ave neighs/atom = 59.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408599997229, Press = -0.239335012186401 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13488.745 -13488.745 -13565.565 -13565.565 297.30427 297.30427 31167.848 31167.848 -1605.9269 -1605.9269 30000 -13488.976 -13488.976 -13565.337 -13565.337 295.52467 295.52467 31162.489 31162.489 -1057.0224 -1057.0224 Loop time of 6.701 on 1 procs for 1000 steps with 2000 atoms Performance: 12.894 ns/day, 1.861 hours/ns, 149.231 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4979 | 6.4979 | 6.4979 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038883 | 0.038883 | 0.038883 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1542 | 0.1542 | 0.1542 | 0.0 | 2.30 Other | | 0.009992 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 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: 118534 ave 118534 max 118534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118534 Ave neighs/atom = 59.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342793462776, Press = 0.732585306509894 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13488.976 -13488.976 -13565.337 -13565.337 295.52467 295.52467 31162.489 31162.489 -1057.0224 -1057.0224 31000 -13492.663 -13492.663 -13566.514 -13566.514 285.81205 285.81205 31192.045 31192.045 -4247.1366 -4247.1366 Loop time of 7.54541 on 1 procs for 1000 steps with 2000 atoms Performance: 11.451 ns/day, 2.096 hours/ns, 132.531 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3315 | 7.3315 | 7.3315 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 2.44 Other | | 0.01064 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3048 ave 3048 max 3048 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: 118552 ave 118552 max 118552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118552 Ave neighs/atom = 59.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.273139836164, Press = 1.83213433933965 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13492.663 -13492.663 -13566.514 -13566.514 285.81230 285.81205 31192.045 31192.045 -4247.1366 -4247.1366 32000 -13490.707 -13490.707 -13566.545 -13566.545 293.50103 293.50103 31137.037 31137.037 1577.4816 1577.4816 Loop time of 6.94873 on 1 procs for 1000 steps with 2000 atoms Performance: 12.434 ns/day, 1.930 hours/ns, 143.911 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6613 | 6.6613 | 6.6613 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059258 | 0.059258 | 0.059258 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1978 | 0.1978 | 0.1978 | 0.0 | 2.85 Other | | 0.03036 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3072 ave 3072 max 3072 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: 118396 ave 118396 max 118396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118396 Ave neighs/atom = 59.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.29725773581, Press = 1.18054408412948 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13490.707 -13490.707 -13566.545 -13566.545 293.50103 293.50103 31137.037 31137.037 1577.4816 1577.4816 33000 -13490.305 -13490.305 -13565.028 -13565.028 289.18476 289.18476 31174.303 31174.303 -2277.7536 -2277.7536 Loop time of 7.38817 on 1 procs for 1000 steps with 2000 atoms Performance: 11.694 ns/day, 2.052 hours/ns, 135.352 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1169 | 7.1169 | 7.1169 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055863 | 0.055863 | 0.055863 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18489 | 0.18489 | 0.18489 | 0.0 | 2.50 Other | | 0.03049 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 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: 118606 ave 118606 max 118606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118606 Ave neighs/atom = 59.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.276481742925, Press = 2.51042484213165 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13490.305 -13490.305 -13565.028 -13565.028 289.18476 289.18476 31174.303 31174.303 -2277.7536 -2277.7536 34000 -13492.375 -13492.375 -13568.2 -13568.2 293.44988 293.44988 31156.848 31156.848 246.13717 246.13717 Loop time of 7.2803 on 1 procs for 1000 steps with 2000 atoms Performance: 11.868 ns/day, 2.022 hours/ns, 137.357 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0559 | 7.0559 | 7.0559 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019515 | 0.019515 | 0.019515 | | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17453 | 0.17453 | 0.17453 | 0.0 | 2.40 Other | | 0.03028 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3090 ave 3090 max 3090 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: 118424 ave 118424 max 118424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118424 Ave neighs/atom = 59.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.273663899346, Press = 0.955157422632842 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13492.375 -13492.375 -13568.2 -13568.2 293.44988 293.44988 31156.848 31156.848 246.13717 246.13717 35000 -13488.585 -13488.585 -13565.233 -13565.233 296.63815 296.63815 31153.023 31153.023 155.87417 155.87417 Loop time of 7.53726 on 1 procs for 1000 steps with 2000 atoms Performance: 11.463 ns/day, 2.094 hours/ns, 132.674 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2792 | 7.2792 | 7.2792 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20791 | 0.20791 | 0.20791 | 0.0 | 2.76 Other | | 0.01042 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3076 ave 3076 max 3076 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: 118442 ave 118442 max 118442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118442 Ave neighs/atom = 59.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.222867207037, Press = 0.708934618011964 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13488.585 -13488.585 -13565.233 -13565.233 296.63815 296.63815 31153.023 31153.023 155.87417 155.87417 36000 -13489.012 -13489.012 -13566.235 -13566.235 298.86372 298.86372 31149.329 31149.329 65.83263 65.83263 Loop time of 7.07786 on 1 procs for 1000 steps with 2000 atoms Performance: 12.207 ns/day, 1.966 hours/ns, 141.286 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8029 | 6.8029 | 6.8029 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05951 | 0.05951 | 0.05951 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20524 | 0.20524 | 0.20524 | 0.0 | 2.90 Other | | 0.01017 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 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: 118516 ave 118516 max 118516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118516 Ave neighs/atom = 59.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.231439941423, Press = 0.618997309687502 Setting up Verlet run ... Unit style : metal Current step : 36p 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13489.012 -13489.012 -13566.235 -13566.235 298.86372 298.86372 31149.329 31149.329 65.83263 65.83263 37000 -13491.605 -13491.605 -13568.635 -13568.635 298.11191 298.11191 31180.742 31180.742 -2349.8661 -2349.8661 Loop time of 6.93238 on 1 procs for 1000 steps with 2000 atoms Performance: 12.463 ns/day, 1.926 hours/ns, 144.251 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.718 | 6.718 | 6.718 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0392 | 0.0392 | 0.0392 | 0.0 | 0.57 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16486 | 0.16486 | 0.16486 | 0.0 | 2.38 Other | | 0.01027 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 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: 118532 ave 118532 max 118532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118532 Ave neighs/atom = 59.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.291866739847, Press = 0.473889856832491 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13491.605 -13491.605 -13568.635 -13568.635 298.11191 298.11191 31180.742 31180.742 -2349.8661 -2349.8661 38000 -13490.319 -13490.319 -13564.928 -13564.928 288.74614 288.74614 31135.323 31135.323 1736.9642 1736.9642 Loop time of 7.29211 on 1 procs for 1000 steps with 2000 atoms Performance: 11.848 ns/day, 2.026 hours/ns, 137.135 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0271 | 7.0271 | 7.0271 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059327 | 0.059327 | 0.059327 | 0.0 | 0.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17527 | 0.17527 | 0.17527 | 0.0 | 2.40 Other | | 0.03042 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3068 ave 3068 max 3068 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: 118354 ave 118354 max 118354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118354 Ave neighs/atom = 59.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.306820991601, Press = 2.64700494137278 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13490.319 -13490.319 -13564.928 -13564.928 288.74614 288.74614 31135.323 31135.323 1736.9642 1736.9642 39000 -13491.863 -13491.863 -13566.105 -13566.105 287.32225 287.32225 31123.225 31123.225 2800.3693 2800.3693 Loop time of 6.84861 on 1 procs for 1000 steps with 2000 atoms Performance: 12.616 ns/day, 1.902 hours/ns, 146.015 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avgmeime | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6145 | 6.6145 | 6.6145 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039463 | 0.039463 | 0.039463 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18431 | 0.18431 | 0.18431 | 0.0 | 2.69 Other | | 0.01026 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 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: 118624 ave 118624 max 118624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118624 Ave neighs/atom = 59.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283698695897, Press = 0.895700206245916 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13491.863 -13491.863 -13566.105 -13566.105 287.32225 287.32225 31123.225 31123.225 2800.3693 2800.3693 40000 -13493.479 -13493.479 -13567.499 -13567.499 286.4649 286.4649 31138.982 31138.982 1859.1637 1859.1637 Loop time of 7.42699 on 1 procs for 1000 steps with 2000 atoms Performance: 11.633 ns/day, 2.063 hours/ns, 134.644 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1014 | 7.1014 | 7.1014 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079411 | 0.079411 | 0.079411 | 0.0 | 1.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21581 | 0.21581 | 0.21581 | 0.0 | 2.91 Other | | 0.03035 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3071 ave 3071 max 3071 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: 118650 ave 118650 max 118650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118650 Ave neighs/atom = 59.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.260490882233, Press = 0.304929678898646 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13493.479 -13493.479 -13567.499 -13567.499 286.4649 286.4649 31138.982 31138.982 1859.1637 1859.1637 41000 -13488.917 -13488.917 -13564.225 -13564.225 291.44894 291.44894 31151.073 31151.073 183.05573 183.05573 Loop time of 7.53273 on 1 procs for 1000 steps with 2000 atoms Performance: 11.470 ns/day, 2.092 hours/ns, 132.754 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3386 | 7.3386 | 7.3386 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039274 | 0.039274 | 0.039274 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12456 | 0.12456 | 0.12456 | 0.0 | 1.65 Other | | 0.03024 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 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: 118536 ave 118536 maxgr18536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118536 Ave neighs/atom = 59.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215945355655, Press = -0.612865029343667 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13488.917 -13488.917 -13564.225 -13564.225 291.44894 291.44894 31151.073 31151.073 183.05573 183.05573 42000 -13490.134 -13490.134 -13564.198 -13564.198 286.63438 286.63438 31169.689 31169.689 -2268.8061 -2268.8061 Loop time of 7.34471 on 1 procs for 1000 steps with 2000 atoms Performance: 11.764 ns/day, 2.040 hours/ns, 136.152 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0398 | 7.0398 | 7.0398 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059143 | 0.059143 | 0.059143 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22541 | 0.22541 | 0.22541 | 0.0 | 3.07 Other | | 0.02028 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 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: 118590 ave 118590 max 118590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118590 Ave neighs/atom = 59.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.172371672767, Press = -0.540663051124197 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13490.134 -13490.134 -13564.198 -13564.198 286.63438 286.63438 31169.689 31169.689 -2268.8061 -2268.8061 43000 -13489.224 -13489.224 -13566.648 -13566.648 299.63815 299.63815 31188.715 31188.715 -3668.538 -3668.538 Loop time of 6.96502 on 1 procs for 1000 steps with 2000 atoms Performance: 12.405 ns/day, 1.935 hours/ns, 143.575 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7071 | 6.7071 | 6.7071 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029553 | 0.029553 | 0.029553 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16554 | 0.16554 | 0.16554 | 0.0 | 2.38 Other | | 0.06276 | | | 0.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 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: 118482 ave 118482 max 118482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118482 Ave neighs/atom = 59.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.119003948064, Press = 1.47174281342423 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13489.224 -13489.224 -13566.648 -13566.648 299.63815 299.63815 31188.715 31188.715 -3668.538 -3668.538 44000 -13492.241 -13492.241 -13565.309 -13565.309 282.78042 282.78042 31147.1364. 31147.136 638.18413 638.18413 Loop time of 7.28784 on 1 procs for 1000 steps with 2000 atoms Performance: 11.855 ns/day, 2.024 hours/ns, 137.215 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0439 | 7.0439 | 7.0439 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 0.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.19434 | 0.19434 | 0.19434 | 0.0 | 2.67 Other | | 0.03025 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3051 ave 3051 max 3051 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: 118346 ave 118346 max 118346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118346 Ave neighs/atom = 59.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.113339972559, Press = 0.475401829113159 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13492.241 -13492.241 -13565.309 -13565.309 282.78042 282.78042 31147.136 31147.136 638.18413 638.18413 45000 -13488.763 -13488.763 -13564.11 -13564.11 291.60061 291.60061 31155.491 31155.491 -973.22436 -973.22436 Loop time of 7.19182 on 1 procs for 1000 steps with 2000 atoms Performance: 12.014 ns/day, 1.998 hours/ns, 139.047 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.903 | 6.903 | 6.903 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039373 | 0.039373 | 0.039373 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21913 | 0.21913 | 0.21913 | 0.0 | 3.05 Other | | 0.03027 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 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: 118496 ave 118496 max 118496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118496 Ave neighs/atom = 59.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.13088032866, Press = 0.337827406397753 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13488.763 -13488.763 -13564.11 -13564.11 291.60061 291.60061 31155.491 31155.491 -973.22436 -973.22436 46000 -13489.087 -13489.087 -13566.71 -13566.71 300.40844 300.40844 31146.652 31146.652 1274.9905 1274.9905 Loop time of 7.3902 on 1 procs for 1000 steps with 2000 atoms Performance: 11.691 ns/day, 2.053 hours/ns, 135.314 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1159 | 7.1159 | 7.1159 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059472 | 0.059472 | 0.059472 | 0.0 | 0.80 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1845 | 0.1845 | 0.1845 | 0.0 | 2.50 Other | | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3066 ave 3066 max 3066 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: 118416 ave 118416 max 118416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118416 Ave neighs/atom = 59.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37728963224, Press = 0.0605901178943865 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13501.443 -13501.443 -13572.204 -13572.204 273.85271 273.85271 31183.466 31183.466 -2534.2439 -2534.2439 47000 -13500.464 -13500.464 -13570.381 -13570.381 270.58744 270.58744 31169.959 31169.959 -853.31034 -853.31034 Loop time of 7.32961 on 1 procs for 1000 steps with 2000 atoms Performance: 11.788 ns/day, 2.036 hours/ns, 136.433 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.949 | 6.949 | 6.949 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 1.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25072 | 0.25072 | 0.25072 | 0.0 | 3.42 Other | | 0.0103 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3062 ave 3062 max 3062 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: 118260 ave 118260 max 118260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118260 Ave neighs/atom = 59.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357558365162, Press = 0.2427821593649 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13500.464 -13500.464 -13570.381 -13570.381 270.58744 270.58744 31169.959 31169.959 -853.31034 -853.31034 48000 -13502.22 -13502.22 -13571.962 -13571.962 269.90909 269.90909 31164.765 31164.765 -940.32855 -940.32855 Loop time of 7.0154 on 1 procs for 1000 steps with 2000 atoms Performance: 12.316 ns/day, 1.949 hours/ns, 142.544 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7811 | 6.7811 | 6.7811 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039575 | 0.039575 | 0.039575 | 0.0 | 0.56 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16425 | 0.16425 | 0.16425 | 0.0 | 2.34 Other | | 0.03046 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3080 ave 3080 max 3080 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: 118316 ave 118316 max 118316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118316 Ave neighs/atom = 59.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318721392117, Press = 0.546566607018206 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13502.22 -13502.22 -13571.962 -13571.962 269.90909 269.90909 31164.765 31164.765 -940.32855 -940.32855 49000 -13499.266 -13499.266 -13571.878 -13571.878 281.01352 281.01352 31118.861 31118.861 4485.3756 4485.3756 Loop time of 6.60844 on 1 procs for 1000 steps with 2000 atoms Performance: 13.074 ns/day, 1.836 hours/ns, 151.322 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3243 | 6.3243 | 6.3243 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03946 | 0.03946 | 0.03946 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23447 | 0.23447 | 0.23447 | 0.0 | 3.55 Other | | 0.01014 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 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: 118376 ave 118376 max 118376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118376 Ave neighs/atom = 59.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.300913156926, Press = 0.794180533013259 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13499.266 -13499.266 -13571.878 -13571.878 281.01352 281.01352 31118.861 31118.861 4485.3756 4485.3756 50000 -13498.6 -13498.6 -13571.191 -13571.191 280.93521 280.93521 31151.06 31151.06 1464.9429 1464.9429 Loop time of 6.97814 on 1 procs for 1000 steps with 2000 atoms Performance: 12.382 ns/day, 1.938 hours/ns, 143.305 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7235 | 6.7235 | 6.7235 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039507 | 0.039507 | 0.039507 | 0.0 | 0.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20486 | 0.20486 | 0.20486 | 0.0 | 2.94 Other | | 0.01028 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 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: 118478 ave 118478 max 118478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118478 Ave neighs/atom = 59.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318638224733, Press = 1.32751267469394 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13498.6 -13498.6 -13571.191 -13571.191 280.93521 280.93521 31151.06 31151.06 1464.9429 1464.9429 51000 -13502.175 -13502.175 -13571.557 -13571.557 268.51387 268.51387 31151.922 31151.922 885.52956 885.52956 Loop time of 6.68301 on 1 procs for 1000 steps with 2000 atoms Performance: 12.928 ns/day, 1.856 hours/ns, 149.633 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3583 | 6.3583 | 6.3583 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059302 | 0.059302 | 0.059302 | 0.0 | 0.89 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23512 | 0.23512 | 0.23512 | 0.0 | 3.52 Other | | 0.03028 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3072 ave 3072 max 3072 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: 118376 ave 118376 max 118376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118376 Ave neighs/atom = 59.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355434928913, Press = 1.48609761261848 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13502.175 -13502.175 -13571.557 -13571.557 268.51387 268.51387 31151.922 31151.922 885.52956 885.52956 52000 -13501.35 -13501.35 -13571.962 -13571.962 273.27254 273.27254 31159.077 31159.077 -0.84120579 -0.84120579 Loop time of 7.08034 on 1 procs for 1000 steps with 2000 atoms Performance: 12.203 ns/day, 1.967 hours/ns, 141.236 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8658 | 6.8658 | 6.8658 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14442 | 0.14442 | 0.14442 | 0.0 | 2.04 Other | | 0.05046 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 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: 118384 ave 118384 max 118384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118384 Ave neighs/atom = 59.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376576882391, Press = 1.2478282996952 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13501.35 -13501.35 -13571.962 -13571.962 273.27254 273.27254 31159.077 31159.077 -0.84120579 -0.84120579 53000 -13503.668 -13503.668 -13571.311 -13571.311 261.78708 261.78708 31183.625 31183.625 -2376.4085 -2376.4085 Loop time of 6.94033 on 1 procs for 1000 steps with 2000 atoms Performance: 12.449 ns/day, 1.928 hours/ns, 144.085 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5837 | 6.5837 | 6.5837 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13979 | 0.13979 | 0.13979 | 0.0 | 2.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18638 | 0.18638 | 0.18638 | 0.0 | 2.69 Other | | 0.03039 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3070 ave 3070 max 3070 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: 118366 ave 118366 max 118366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118366 Ave neighs/atom = 59.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.390474511738, Press = 1.22035289954212 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13503.668 -13503.668 -13571.311 -13571.311 261.78708 261.78708 31183.625 31183.625 -2376.4085 -2376.4085 54000 -13500.178 -13500.178 -13570.021 -13570.021 270.29838 270.29838 31181.435 31181.435 -2125.7658 -2125.7658 Loop time of 6.99663 on 1 procs for 1000 steps with 2000 atoms Performance: 12.349 ns/day, 1.944 hours/ns, 142.926 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7016 | 6.7016 | 6.7016 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079483 | 0.079483 | 0.079483 | 0.0 | 1.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 2.36 Other | | 0.05029 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3053 ave 3053 max 3053 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: 118232 ave 118232 max 118232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118232 Ave neighs/atom = 59.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347948683007, Press = 1.83589587668272 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13500.178 -13500.178 -13570.021 -13570.021 270.29838 270.29838 31181.435 31181.435 -2125.7658 -2125.7658 55000 -13503.734 -13503.734 -13574.334 -13574.334 273.22656 273.22656 31205.896 31205.896 -4108.3075 -4108.3075 Loop time of 7.05105 on 1 procs for 1000 steps with 2000 atoms Performance: 12.253 ns/day, 1.959 hours/ns, 141.823 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.766 | 6.766 | 6.766 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049365 | 0.049365 | 0.049365 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18529 | 0.18529 | 0.18529 | 0.0 | 2.63 Other | | 0.05034 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3029 ave 3029 max 3029 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: 118350 ave 118350 max 118350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118350 Ave neighs/atom = 59.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.299263042582, Press = 1.42797815547862 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13503.734 -13503.734 -13574.334 -13574.334 273.22656 273.22656 31205.896 31205.896 -4108.3075 -4108.3075 56000 -13499.997 -13499.997 -13571.147 -13571.147 275.35967 275.35967 31187.713 31187.713 -2874.8564 -2874.8564 Loop time of 6.88694 on 1 procs for 1000 steps with 2000 atoms Performance: 12.545 ns/day, 1.913 hours/ns, 145.202 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5016 | 6.5016 | 6.5016 | 0.0 | 94.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059528 | 0.059528 | 0.059528 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22544 | 0.22544 | 0.22544 | 0.0 | 3.27 Other | | 0.1004 | | | 1.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3061 ave 3061 max 3061 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: 118082 ave 118082 max 118082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118082 Ave neighs/atom = 59.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.291253794819, Press = 1.15504940244191 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13499.997 -13499.997 -13571.147 -13571.147 275.35967 275.35967 31187.713 31187.713 -2874.8564 -2874.8564 57000 -13499.155 -13499.155 -13571.341 -13571.341 279.36635 279.36635 31166.912 31166.912 89.203463 89.203463 Loop time of 6.64477 on 1 procs for 1000 steps with 2000 atoms Performance: 13.003 ns/day, 1.846 hours/ns, 150.494 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4296 | 6.4296 | 6.4296 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039575 | 0.039575 | 0.039575 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16521 | 0.16521 | 0.16521 | 0.0 | 2.49 Other | | 0.01034 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3076 ave 3076 max 3076 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: 118186 ave 118186 max 118186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118186 Ave neighs/atom = 59.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.276572405876, Press = 1.48096817842363 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13499.155 -13499.155 -13571.341 -13571.341 279.36635 279.36635 31166.912 31166.912 89.203463 89.203463 58000 -13502.476 -13502.476 -13571.267 -13571.267 266.22917 266.22917 31153.194 31153.194 775.88991 775.88991 Loop time of 7.01901 on 1 procs for 1000 steps with 2000 atoms Performance: 12.309 ns/day, 1.950 hours/ns, 142.470 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7044 | 6.7044 | 6.7044 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039253 | 0.039253 | 0.039253 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24511 | 0.24511 | 0.24511 | 0.0 | 3.49 Other | | 0.03019 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 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: 118398 ave 118398 max 118398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118398 Ave neighs/atom = 59.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.283452144806, Press = 1.39650815659821 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13502.476 -13502.476 -13571.267 -13571.267 266.22917 266.22917 31153.194 31153.194 775.88991 775.88991 59000 -13499.746 -13499.746 -13570.076 -13570.076 272.18445 272.18445 31201.763 31201.763 -4215.3047 -4215.3047 Loop time of 7.36726 on 1 procs for 1000 steps with 2000 atoms Performance: 11.728 ns/day, 2.046 hours/ns, 135.736 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1136 | 7.1136 | 7.1136 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057921 | 0.057921 | 0.057921 | 0.0 | 0.79 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13525 | 0.13525 | 0.13525 | 0.0 | 1.84 Other | | 0.06047 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 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: 118402 ave 118402 max 118402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118402 Ave neighs/atom = 59.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.26289248904, Press = 0.892275044219075 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13499.746 -13499.746 -13570.076 -13570.076 272.18445 272.18445 31201.763 31201.763 -4215.3047 -4215.3047 60000 -13503.836 -13503.836 -13572.334 -13572.334 265.09581 265.09581 31174.436 31174.436 -1432.332 -1432.332 Loop time of 6.81775 on 1 procs for 1000 steps with 2000 atoms Performance: 12.673 ns/day, 1.894 hours/ns, 146.676 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.623 | 6.623 | 6.623 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14503 | 0.14503 | 0.14503 | 0.0 | 2.13 Other | | 0.03024 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 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: 118234 ave 118234 max 118234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118234 Ave neighs/atom = 59.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.210130030907, Press = 1.14309064264762 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13503.836 -13503.836 -13572.334 -13572.334 265.09581 265.09581 31174.436 31174.436 -1432.332 -1432.332 61000 -13500.561 -13500.561 -13571.6 -13571.6 274.9307 274.9307 31174.382 31174.382 -1180.4048 -1180.4048 Loop time of 6.73236 on 1 procs for 1000 steps with 2000 atoms Performance: 12.834 ns/day, 1.870 hours/ns, 148.536 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4179 | 6.4179 | 6.4179 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059287 | 0.059287 | 0.059287 | 0.0 | 0.88 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20494 | 0.20494 | 0.20494 | 0.0 | 3.04 Other | | 0.05019 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3067 ave 3067 max 3067 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: 118324 ave 118324 max 118324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118324 Ave neighs/atom = 59.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.213415882066, Press = 0.807558012110411 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13500.561 -13500.561 -13571.6 -13571.6 274.9307 274.9307 31174.382 31174.382 -1180.4048 -1180.4048 62000 -13501.772 -13501.772 -13571.214 -13571.214 268.74831 268.74831 31159.382 31159.382 -68.941492 -68.941492 Loop time of 6.43782 on 1 procs for 1000 steps with 2000 atoms Performance: 13.421 ns/day, 1.788 hours/ns, 155.332 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1625 | 6.1625 | 6.1625 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059568 | 0.059568 | 0.059568 | 0.0 | 0.93 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18546 | 0.18546 | 0.18546 | 0.0 | 2.88 Other | | 0.03027 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 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: 118302 ave 118302 max 118302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118302 Ave neighs/atom = 59.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234803312583, Press = -0.282165817474237 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13501.772 -13501.772 -13571.214 -13571.214 268.74831 268.74831 31159.382 31159.382 -68.941492 -68.941492 63000 -13498.13 -13498.13 -13569.141 -13569.141 274.81958 274.81958 31129.379 31129.379 3100.7543 3100.7543 Loop time of 5.78811 on 1 procs for 1000 steps with 2000 atoms Performance: 14.927 ns/day, 1.608 hours/ns, 172.768 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 | 5.5541 | 5.5541 | 5.5541 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079404 | 0.079404 | 0.079404 | 0.0 | 1.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14444 | 0.14444 | 0.14444 | 0.0 | 2.50 Other | | 0.0101 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3052 ave 3052 max 3052 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: 118366 ave 118366 max 118366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118366 Ave neighs/atom = 59.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.270219139792, Press = 0.239885896221656 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13498.13 -13498.13 -13569.141 -13569.141 274.81958 274.81958 31129.379 31129.379 3100.7543 3100.7543 64000 -13501.256 -13501.256 -13569.943 -13569.943 265.82495 265.82495 31152.53 31152.53 639.0066 639.0066 Loop time of 6.25216 on 1 procs for 1000 steps with 2000 atoms Performance: 13.819 ns/day, 1.737 hours/ns, 159.945 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0961 | 6.0961 | 6.0961 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12562 | 0.12562 | 0.12562 | 0.0 | 2.01 Other | | 0.01055 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 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: 118472 ave 118472 max 118472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118472 Ave neighs/atom = 59.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.280606791362, Press = 0.434310635215756 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13501.256 -13501.256 -13569.943 -13569.943 265.82495 265.82495 31152.53 31152.53 639.0066 639.0066 65000 -13504.155 -13504.155 -13574.326 -13574.326 271.56754 271.56754 31143.663 31143.663 2127.328 2127.328 Loop time of 6.41851 on 1 procs for 1000 steps with 2000 atoms Performance: 13.461 ns/day, 1.783 hours/ns, 155.799 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1841 | 6.1841 | 6.1841 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039441 | 0.039441 | 0.039441 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18479 | 0.18479 | 0.18479 | 0.0 | 2.88 Other | | 0.01015 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110 ave 3110 max 3110 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: 118406 ave 118406 max 118406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118406 Ave neighs/atom = 59.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282559623637, Press = 0.925448892969735 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13504.155 -13504.155 -13574.326 -13574.326 271.56754 271.56754 31143.663 31143.663 2127.328 2127.328 66000 -13499.446 -13499.446 -13571.088 -13571.088 277.26455 277.26455 31124.427 31124.427 3450.7588 3450.7588 Loop time of 6.22834 on 1 procs for 1000 steps with 2000 atoms Performance: 13.872 ns/day, 1.730 hours/ns, 160.556 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9538 | 5.9538 | 5.9538 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059489 | 0.059489 | 0.059489 | 0.0 | 0.96 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18489 | 0.18489 | 0.18489 | 0.0 | 2.97 Other | | 0.03019 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3074 ave 3074 max 3074 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: 118360 ave 118360 max 118360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118360 Ave neighs/atom = 59.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.248244336141, Press = 1.45674061363307 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13499.446 -13499.446 -13571.088 -13571.088 277.26455 277.26455 31124.427 31124.427 3450.7588 3450.7588 67000 -13503.944 -13503.944 -13572.782 -13572.782 266.40705 266.40705 31153.563 31153.563 1044.1304 1044.1304 Loop time of 6.20986 on 1 procs for 1000 steps with 2000 atoms Performance: 13.913 ns/day, 1.725 hours/ns, 161.034 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9537 | 5.9537 | 5.9537 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059561 | 0.059561 | 0.059561 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18626 | 0.18626 | 0.18626 | 0.0 | 3.00 Other | | 0.0103 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3058 ave 3058 max 3058 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: 118554 ave 118554 max 118554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118554 Ave neighs/atom = 59.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234872113279, Press = 1.27966201892796 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13503.944 -13503.944 -13572.782 -13572.782 266.40705 266.40705 31153.563 31153.563 1044.1304 1044.1304 68000 -13501.235 -13501.235 -13571.171 -13571.171 270.66138 270.66138 31165.498 31165.498 -782.43708 -782.43708 Loop time of 6.24753 on 1 procs for 1000 steps with 2000 atoms Performance: 13.829 ns/day, 1.735 hours/ns, 160.063 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9944 | 5.9944 | 5.9944 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049065 | 0.049065 | 0.049065 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17406 | 0.17406 | 0.17406 | 0.0 | 2.79 Other | | 0.02998 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3061 ave 3061 max 3061 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: 118396 ave 118396 max 118396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118396 Ave neighs/atom = 59.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220088302114, Press = 1.10349037130123 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13501.235 -13501.235 -13571.171 -13571.171 270.66138 270.66138 31165.498 31165.498 -782.43708 -782.43708 69000 -13500.563 -13500.563 -13570.73 -13570.73 271.55565 271.55565 31160.513 31160.513 -334.3447 -334.3447 Loop time of 6.68857 on 1 procs for 1000 steps with 2000 atoms Performance: 12.918 ns/day, 1.858 hours/ns, 149.509 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4939 | 6.4939 | 6.4939 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039517 | 0.039517 | 0.039517 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14488 | 0.14488 | 0.14488 | 0.0 | 2.17 Other | | 0.01026 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 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: 118380 ave 118380 max 118380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118380 Ave neighs/atom = 59.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218320426835, Press = 0.666251917406177 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13500.563 -13500.563 -13570.73 -13570.73 271.55565 271.55565 31160.513 31160.513 -334.3447 -334.3447 70000 -13501.676 -13501.676 -13571.93 -13571.93 271.88847 271.88847 31138.847 31138.847 2218.2849 2218.2849 Loop time of 6.11239 on 1 procs for 1000 steps with 2000 atoms Performance: 14.135 ns/day, 1.698 hours/ns, 163.602 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8286 | 5.8286 | 5.8286 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21399 | 0.21399 | 0.21399 | 0.0 | 3.50 Other | | 0.03019 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 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: 118370 ave 118370 max 118370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118370 Ave neighs/atom = 59.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234053204557, Press = 0.648227219733359 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13501.676 -13501.676 -13571.93 -13571.93 271.88847 271.88847 31138.847 31138.847 2218.2849 2218.2849 71000 -13501.825 -13501.825 -13571.044 -13571.044 267.88469 267.88469 31157.383 31157.383 383.58796 383.58796 Loop time of 5.70312 on 1 procs for 1000 steps with 2000 atoms Performance: 15.150 ns/day, 1.584 hours/ns, 175.343 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4528 | 5.4528 | 5.4528 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18059 | 0.18059 | 0.18059 | 0.0 | 3.17 Other | | 0.04997 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 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: 118468 ave 118468 max 118468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118468 Ave neighs/atom = 59.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219147905607, Press = 0.621796567357523 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13501.825 -13501.825 -13571.044 -13571.044 267.88469 267.88469 31157.383 31157.383 383.58796 383.58796 72000 -13503.756 -13503.756 -13574.083 -13574.083 272.17246 272.17246 31146.481 31146.481 2121.4409 2121.4409 Loop time of 5.99849 on 1 procs for 1000 steps with 2000 atoms Performance: 14.404 ns/day, 1.666 hours/ns, 166.709 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7147 | 5.7147 | 5.7147 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 1.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16448 | 0.16448 | 0.16448 | 0.0 | 2.74 Other | | 0.01013 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 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: 118320 ave 118320 max 118320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118320 Ave neighs/atom = 59.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221665336377, Press = 1.20109891589859 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13503.756 -13503.756 -13574.083 -13574.083 272.17246 272.17246 31146.481 31146.481 2121.4409 2121.4409 73000 -13500.964 -13500.964 -13571.202 -13571.202 271.82727 271.82727 31143.611 31143.611 1502.1341 1502.1341 Loop time of 5.98509 on 1 procs for 1000 steps with 2000 atoms Performance: 14.436 ns/day, 1.663 hours/ns, 167.082 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7328 | 5.7328 | 5.7328 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078862 | 0.078862 | 0.078862 | 0.0 | 1.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16328 | 0.16328 | 0.16328 | 0.0 | 2.73 Other | | 0.01015 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3048 ave 3048 max 3048 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: 118344 ave 118344 max 118344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118344 Ave neighs/atom = 59.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.237052859523, Press = 1.01455717884672 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13500.964 -13500.964 -13571.202 -13571.202 271.82727 271.82727 31143.611 31143.611 1502.1341 1502.1341 74000 -13499.268 -13499.268 -13571.26 -13571.26 278.61673 278.61673 31181.558 31181.558 -1872.0118 -1872.0118 Loop time of 5.95648 on 1 procs for 1000 steps with 2000 atoms Performance: 14.505 ns/day, 1.655 hours/ns, 167.884 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8213 | 5.8213 | 5.8213 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10587 | 0.10587 | 0.10587 | 0.0 | 1.78 Other | | 0.01001 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 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: 118428 ave 118428 max 118428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118428 Ave neighs/atom = 59.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.2482923686, Press = 0.738466950247755 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13499.268 -13499.268 -13571.26 -13571.26 278.61673 278.61673 31181.558 31181.558 -1872.0118 -1872.0118 75000 -13501.59 -13501.59 -13572.547 -13572.547 274.61028 274.61028 31175.905 31175.905 -987.73584 -987.73584 Loop time of 5.76037 on 1 procs for 1000 steps with 2000 atoms Performance: 14.999 ns/day, 1.600 hours/ns, 173.600 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5511 | 5.5511 | 5.5511 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039844 | 0.039844 | 0.039844 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13918 | 0.13918 | 0.13918 | 0.0 | 2.42 Other | | 0.03019 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086 ave 3086 max 3086 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: 118536 ave 118536 max 118536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118536 Ave neighs/atom = 59.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.817635767429, Press = 0.429418055596443 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13479.444 -13479.444 -13557.976 -13557.976 303.9234 303.9234 31123.969 31123.969 1777.9876 1777.9876 76000 -13480.347 -13480.347 -13559.473 -13559.473 306.22486 306.22486 31153.149 31153.149 -862.53189 -862.53189 Loop time of 5.03985 on 1 procs for 1000 steps with 2000 atoms Performance: 17.143 ns/day, 1.400 hours/ns, 198.419 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9262 | 4.9262 | 4.9262 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019132 | 0.019132 | 0.019132 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084523 | 0.084523 | 0.084523 | 0.0 | 1.68 Other | | 0.009938 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 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: 118756 ave 118756 max 118756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118756 Ave neighs/atom = 59.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862947884181, Press = 0.58143402503889 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13480.347 -13480.347 -13559.473 -13559.473 306.22486 306.22486 31153.149 31153.149 -862.53189 -862.53189 77000 -13476.568 -13476.568 -13557.823 -13557.823 314.46602 314.46602 31132.281 31132.281 1136.3975 1136.3975 Loop time of 5.96689 on 1 procs for 1000 steps with 2000 atoms Performance: 14.480 ns/day, 1.657 hours/ns, 167.592 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6227 | 5.6227 | 5.6227 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059301 | 0.059301 | 0.059301 | 0.0 | 0.99 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27456 | 0.27456 | 0.27456 | 0.0 | 4.60 Other | | 0.01029 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 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: 118602 ave 118602 max 118602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118602 Ave neighs/atom = 59.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892775486012, Press = 0.122194955313349 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13476.568 337.576 31166.384 31166.384 -2864.3597 -2864.3597 78000 -13470.527 -13470.527 -13557.175 -13557.175 335.33876 335.33876 31147.768 31147.768 -359.08809 -359.08809 Loop time of 5.85878 on 1 procs for 1000 steps with 2000 atoms Performance: 14.747 ns/day, 1.627 hours/ns, 170.684 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 | 5.6459 | 5.6459 | 5.6459 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01877 | 0.01877 | 0.01877 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18398 | 0.18398 | 0.18398 | 0.0 | 3.14 Other | | 0.01008 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 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: 118592 ave 118592 max 118592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118592 Ave neighs/atom = 59.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.788798875576, Press = 0.260951026460664 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13470.527 -13470.527 -13557.175 -13557.175 335.33876 335.33876 31147.768 31147.768 -359.08809 -359.08809 79000 -13468.678 -13468.678 -13557.055 -13557.055 342.02807 342.02807 31128.083 31128.083 1687.6439 1687.6439 Loop time of 5.44954 on 1 procs for 1000 steps with 2000 atoms Performance: 15.855 ns/day, 1.514 hours/ns, 183.502 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2366 | 5.2366 | 5.2366 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038894 | 0.038894 | 0.038894 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16389 | 0.16389 | 0.16389 | 0.0 | 3.01 Other | | 0.01014 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3108 ave 3108 max 3108 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: 118646 ave 118646 max 118646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118646 Ave neighs/atom = 59.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.742021897645, Press = 0.393236643257032 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13468.678 -13468.678 -13557.055 -13557.055 342.02807 342.02807 31128.083 31128.083 1687.6439 1687.6439 80000 -13471.545 -13471.545 -13557.241 -13557.241 331.65272 331.65272 31160.723 31160.723 -2053.1643 -2053.1643 Loop time of 4.49315 on 1 procs for 1000 steps with 2000 atoms Performance: 19.229 ns/day, 1.248 hours/ns, 222.561 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3198 | 4.3198 | 4.3198 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14464 | 0.14464 | 0.14464 | 0.0 | 3.22 Other | | 0.01009 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 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: 118762 ave 118762 max 118762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118762 Ave neighs/atom = 59.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.720510039044, Press = 0.874374870166297 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13471.545 -13471.545 -13557.241 -13557.241 331.65272 331.65272 31160.723 31160.723 -2053.1643 -2053.1643 81000 -13469.507 -13469.507 -13554.47 -13554.47 328.81585 328.81585 31178.404 31178.404 -4357.3215 -4357.3215 Loop time of 4.99617 on 1 procs for 1000 steps with 2000 atoms Performance: 17.293 ns/day, 1.388 hours/ns, 200.153 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8213 | 4.8213 | 4.8213 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018849 | 0.018849 | 0.018849 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14549 | 0.14549 | 0.14549 | 0.0 | 2.91 Other | | 0.01048 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 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: 118598 ave 118598 max 118598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118598 Ave neighs/atom = 59.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.707105602017, Press = 0.228801213463478 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13469.507 -13469.507 -13554.47 -13554.47 328.81585 328.81585 31178.404 31178.404 -4357.3215 -4357.3215 82000 -13472.354 -13472.354 -13557.33 -13557.33 328.86605 328.86605 31114.188 31114.188 2866.0721 2866.0721 Loop time of 5.29316 on 1 procs for 1000 steps with 2000 atoms Performance: 16.323 ns/day, 1.470 hours/ns, 188.923 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 | 5.1003 | 5.1003 | 5.1003 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 3.10 Other | | 0.01015 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104 ave 3104 max 3104 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: 118584 ave 118584 max 118584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118584 Ave neighs/atom = 59.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658747841802, Press = 0.201386575238213 Setting up Verlet run ... Unit style : metal Current step : 82let run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13472.743 -13472.743 -13555.914 -13555.914 321.87916 321.87916 31145.143 31145.143 -413.48982 -413.48982 83000 -13482.166 -13482.166 -13559.95 -13559.95 301.03332 301.03332 31162.472 31162.472 -1444.0757 -1444.0757 Loop time of 5.98438 on 1 procs for 1000 steps with 2000 atoms Performance: 14.438 ns/day, 1.662 hours/ns, 167.102 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7701 | 5.7701 | 5.7701 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039134 | 0.039134 | 0.039134 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16491 | 0.16491 | 0.16491 | 0.0 | 2.76 Other | | 0.01022 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 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: 118614 ave 118614 max 118614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118614 Ave neighs/atom = 59.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.014228468715, Press = 0.456733410487827 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13482.166 -13482.166 -13559.95 -13559.95 301.03332 301.03332 31162.472 31162.472 -1444.0757 -1444.0757 84000 -13477.826 -13477.826 -13560.476 -13560.476 319.86438 319.86438 31153.577 31153.577 -591.50811 -591.50811 Loop time of 4.25495 on 1 procs for 1000 steps with 2000 atoms Performance: 20.306 ns/day, 1.182 hours/ns, 235.021 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0806 | 4.0806 | 4.0806 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14556 | 0.14556 | 0.14556 | 0.0 | 3.42 Other | | 0.01006 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3054 ave 3054 max 3054 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: 118546 ave 118546 max 118546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118546 Ave neighs/atom = 59.273 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973676815626, Press = -0.314580971286169 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13477.826 -13477.826 -13560.476 -13560.476 319.86438 319.86438 31153.577 31153.577 -591.50811 -591.50811 85000 -13478.627 -13478.627 -13558.325 -13558.325 308.43914 308.43914 31101.631 31101.631 4617.9738 4617.9738 Loop time of 5.9268 on 1 procs for 1000 steps with 2000 atoms Performance: 14.578 ns/day, 1.646 hours/ns, 168.725 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threadime | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6072 | 4.6072 | 4.6072 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12604 | 0.12604 | 0.12604 | 0.0 | 2.65 Other | | 0.01023 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3056 ave 3056 max 3056 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: 118846 ave 118846 max 118846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118846 Ave neighs/atom = 59.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.645922215765, Press = 0.153223941250241 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13470.756 -13470.756 -13556.676 -13556.676 332.52056 332.52056 31100.368 31100.368 4049.9796 4049.9796 86000 -13463.561 -13463.561 -13549.977 -13549.977 334.441 334.441 31114.792 31114.792 1718.6415 1718.6415 Loop time of 3.74224 on 1 procs for 1000 steps with 2000 atoms Performance: 23.088 ns/day, 1.040 hours/ns, 267.220 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6078 | 3.6078 | 3.6078 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038822 | 0.038822 | 0.038822 | 0.0 | 1.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085364 | 0.085364 | 0.085364 | 0.0 | 2.28 Other | | 0.01019 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 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: 118880 ave 118880 max 118880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118880 Ave neighs/atom = 59.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.66489308997, Press = 0.169661503677698 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13463.561 -13463.561 -13549.977 -13549.977 334.441 334.441 31114.792 31114.792 1718.6415 1718.6415 87000 -13470.807 -13470.807 -13556.844 -13556.844 332.97457 332.97457 31131.9 31131.9 1392.306 1392.306 Loop time of 4.05232 on 1 procs for 1000 steps with 2000 atoms Performance: 21.321 ns/day, 1.126 hours/ns, 246.772 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9389 | 3.9389 | 3.9389 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084804 | 0.084804 | 0.084804 | 0.0 | 2.09 Other | | 0.009939 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 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: 118968 ave 118968 max 118968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118968 Ave neighs/atom = 59.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.673877948645, Press = 0.822806208920019 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13470.807 -13470.807 -13556.844 -13556.844 332.97457 332.97457 31131.9 31131.9 1392.306 1392.306 88000 -13471.421 -13471.421 -13556.688 -13556.688 329.99228 329.99228 31147.81 31147.81 -1302.4041 -1302.4041 Loop time of 4.86454 on 1 procs for 1000 steps with 2000 atoms Performance: 17.761 ns/day, 1.351 hours/ns, 205.569 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6898 | 4.6898 | 4.6898 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14582 | 0.14582 | 0.14582 | 0.0 | 3.00 Other | | 0.01029 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 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: 118822 ave 118822 max 118822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118822 Ave neighs/atom = 59.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.673280034401, Press = 0.638083779893542 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13471.421 -13471.421 -13556.688 -13556.688 329.99228 329.99228 31147.81 31147.81 -1302.4041 -1302.4041 89000 -13471.242 -13471.242 -13554.196 -13554.196 321.0409 321.0409 31156.616 31156.616 -2504.247 -2504.247 Loop time of 4.26342 on 1 procs for 1000 steps with 2000 atoms Performance: 20.265 ns/day, 1.184 hours/ns, 234.554 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0897 | 4.0897 | 4.0897 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12517 | 0.12517 | 0.12517 | 0.0 | 2.94 Other | | 0.02999 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3079 ave 3079 max 3079 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: 118684 ave 118684 max 118684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118684 Ave neighs/atom = 59.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.611370672711, Press = 0.0595947752380178 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13471.242 -13471.242 -13554.196 -13554.196 321.0409 321.0409 31156.616 31156.616 -2504.247 -2504.247 90000 -13470.526 -13470.526 -13554.339 -13554.339 324.36339 324.36339 31130.677 31130.677 591.96927 591.96927 Loop time of 3.75756 on 1 procs for 1000 steps with 2000 atoms Performance: 22.994 ns/day, 1.044 hours/ns, 266.130 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 | 3.6034 | 3.6034 | 3.6034 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.49 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.1256 | 0.1256 | 0.1256 | 0.0 | 3.34 Other | | 0.01009 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3101 ave 3101 max 3101 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: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.589111988549, Press = -0.445477996783296 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13470.526 -13470.526 -13554.339 -13554.339 324.36339 324.36339 31130.677 31130.677 591.96927 591.96927 91000 -13469.92 -13469.92 -13555.575 -13555.575 331.49355 331.49355 31138.878 31138.878 -65.331577 -65.331577 Loop time of 4.24236 on 1 procs for 1000 steps with 2000 atoms Performance: 20.366 ns/day, 1.178 hours/ns, 235.718 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 | 4.0081 | 4.0081 | 4.0081 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07849 | 0.07849 | 0.07849 | 0.0 | 1.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14566 | 0.14566 | 0.14566 | 0.0 | 3.43 Other | | 0.01012 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3078 ave 3078 max 3078 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: 118796 ave 118796 max 118796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118796 Ave neighs/atom = 59.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558510074581, Press = -0.16576886151472 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13469.92 -13469.92 -13555.575 -13555.575 331.49355 331.49355 31138.878 31138.878 -65.331577 -65.331577 92000 -13471.126 -13471.126 -13559.094 -13559.094 340.44387 340.44387 31115.12 31115.12 3329.1825 3329.1825 Loop time of 3.87429 on 1 procs for 1000 steps with 2000 atoms Performance: 22.301 ns/day, 1.076 hours/ns, 258.112 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7406 | 3.7406 | 3.7406 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018461 | 0.018461 | 0.018461 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10523 | 0.10523 | 0.10523 | 0.0 | 2.72 Other | | 0.009982 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 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: 118802 ave 118802 max 118802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118802 Ave neighs/atom = 59.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.554457016894, Press = -0.0648447066789869 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13471.126 -13471.126 -13559.094 -13559.094 340.44387 340.44387 31115.12 31115.12 3329.1825 3329.1825 93000 -13463.779 -13463.779 -13552.665 -13552.665 344.00045 344.00045 31116.185 31116.185 2093.9933 2093.9933 Loop time of 5.09485 on 1 procs for 1000 steps with 2000 atoms Performance: 16.958 ns/day, 1.415 hours/ns, 196.277 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9407 | 4.9407 | 4.9407 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038794 | 0.038794 | 0.038794 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1052 | 0.1052 | 0.1052 | 0.0 | 2.06 Other | | 0.01013 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 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: 118720 ave 118720 max 118720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118720 Ave neighs/atom = 59.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.571107304839, Press = 0.804142290035851 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13463.779 -13463.779 -13552.665 -13552.665 344.00045 344.00045 31116.185 31116.185 2093.9933 2093.9933 94000 -13471.606 -13471.606 -13555.128 -13555.128 323.23827 323.23827 31136.943 31136.943 -70.47139 -70.47139 Loop time of 4.27891 on 1 procs for 1000 steps with 2000 atoms Performance: 20.192 ns/day, 1.189 hours/ns, 233.704 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0514 | 4.0514 | 4.0514 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19878 | 0.19878 | 0.19878 | 0.0 | 4.65 Other | | 0.01006 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 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: 118918 ave 118918 max 118918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118918 Ave neighs/atom = 59.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.5755609541, Press = 1.03382717527858 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13471.606 -13471.606 -13555.128 -13555.128 323.23827 323.23827 31136.943 31136.943 -70.47139 -70.47139 95000 -13466.891 -13466.891 -13554.829 -13554.829 340.32886 340.32886 31145.446 31145.446 -427.34754 -427.34754 Loop time of 4.6699 on 1 procs for 1000 steps with 2000 atoms Performance: 18.501 ns/day, 1.297 hours/ns, 214.137 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4365 | 4.4365 | 4.4365 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038474 | 0.038474 | 0.038474 | 0.0 | 0.82 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18502 | 0.18502 | 0.18502 | 0.0 | 3.96 Other | | 0.009893 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122 ave 3122 max 3122 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: 118804 ave 118804 max 118804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118804 Ave neighs/atom = 59.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.572817737994, Press = 0.995652101663614 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13466.891 -13466.891 -13554.829 -13554.829 340.32886 340.32886 31145.446 31145.446 -427.34754 -427.34754 96000 -13470.865 -13470.865 -13555.181 -13555.181 326.31432 326.31432 31171.829 31171.829 -3078.0734 -3078.0734 Loop time of 4.37032 on 1 procs for 1000 steps with 2000 atoms Performance: 19.770 ns/day, 1.214 hours/ns, 228.816 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.254 | 4.254 | 4.254 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019563 | 0.019563 | 0.019563 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086621 | 0.086621 | 0.086621 | 0.0 | 1.98 Other | | 0.01011 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 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: 118726 ave 118726 max 118726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118726 Ave neighs/atom = 59.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.58350671183, Press = 0.722024229988969 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13470.865 -13470.865 -13555.181 -13555.181 326.31432 326.31432 31171.829 31171.829 -3078.0734 -3078.0734 97000 -13465.575 -13465.575 -13554.052 -13554.052 342.4181 342.4181 31180.195 31180.195 -4418.735 -4418.735 Loop time of 4.65933 on 1 procs for 1000 steps with 2000 atoms Performance: 18.543 ns/day, 1.294 hours/ns, 214.623 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 | 4.4454 | 4.4454 | 4.4454 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18521 | 0.18521 | 0.18521 | 0.0 | 3.98 Other | | 0.01021 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 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: 118666 ave 118666 max 118666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118666 Ave neighs/atom = 59.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.612513696256, Press = 0.332134308321389 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13465.575 -13465.575 -13554.052 -13554.052 342.4181 342.4181 31180.195 31180.195 -4418.735 -4418.735 98000 -13468.229 -13468.229 -13555.862 -13555.862 339.15196 339.15196 31135.161 31135.161 920.52675 920.52675 Loop time of 3.79189 on 1 procs for 1000 steps with 2000 atoms Performance: 22.785 ns/day, 1.053 hours/ns, 263.721 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6387 | 3.6387 | 3.6387 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018481 | 0.018481 | 0.018481 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10471 | 0.10471 | 0.10471 | 0.0 | 2.76 Other | | 0.02993 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 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: 118542 ave 118542 max 118542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118542 Ave neighs/atom = 59.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.609070721842, Press = -0.0220396572830335 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13468.229 -13468.229 -13555.862 -13555.862 339.15196 339.15196 31135.161 31135.161 920.52675 920.52675 99000 -13473.993 -13473.993 -13556.181 -13556.181 318.07624 318.07624 31145.59 31145.59 -295.09689 -295.09689 Loop time of 4.82676 on 1 procs for 1000 steps with 2000 atoms Performance: 17.900 ns/day, 1.341 hours/ns, 207.178 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6101 | 4.6101 | 4.6101 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019225 | 0.019225 | 0.019225 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18701 | 0.18701 | 0.18701 | 0.0 | 3.87 Other | | 0.0104 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 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: 118732 ave 118732 max 118732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118732 Ave neighs/atom = 59.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.587705022952, Press = 0.496249536045138 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13473.993 -13473.993 -13556.181 -13556.181 318.07624 318.07624 31145.59 31145.59 -295.09689 -295.09689 100000 -13468.553 -13468.553 -13552.929 -13552.929 326.54608 326.54608 31118.468 31118.468 1402.9833 1402.9833 Loop time of 5.54342 on 1 procs for 1000 steps with 2000 atoms Performance: 15.586 ns/day, 1.540 hours/ns, 180.394 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3467 | 5.3467 | 5.3467 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039333 | 0.039333 | 0.039333 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12679 | 0.12679 | 0.12679 | 0.0 | 2.29 Other | | 0.03054 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 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: 118676 ave 118676 max 118676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118676 Ave neighs/atom = 59.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562028094655, Press = 0.794384624524849 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13468.553 -13468.553 -13552.929 -13552.929 326.54608 326.54608 31118.468 31118.468 1402.9833 1402.9833 101000 -13472.926 -13472.926 -13558.705 -13558.705 331.97263 331.97263 31136.422 31136.422 1149.6358 1149.6358 Loop time of 5.97304 on 1 procs for 1000 steps with 2000 atoms Performance: 14.465 ns/day, 1.659 hours/ns, 167.419 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 | 5.7762 | 5.7762 | 5.7762 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1473 | 0.1473 | 0.1473 | 0.0 | 2.47 Other | | 0.01059 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3085 ave 3085 max 3085 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: 118770 ave 118770 max 118770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118770 Ave neighs/atom = 59.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.5354642224, Press = 0.176287590167075 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13472.926 -13472.926 -13558.705 -13558.705 331.97263 331.97263 31136.422 31136.422 1149.6358 1149.6358 102000 -13466.833 -13466.833 -13553.31 -13553.31 334.67164 334.67164 31127.022 31127.022 1384.9324 1384.9324 Loop time of 5.55838 on 1 procs for 1000 steps with 2000 atoms Performance: 15.544 ns/day, 1.544 hours/ns, 179.909 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3304 | 5.3304 | 5.3304 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038629 | 0.038629 | 0.038629 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15878 | 0.15878 | 0.15878 | 0.0 | 2.86 Other | | 0.0305 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3077 ave 3077 max 3077 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: 118658 ave 118658 max 118658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118658 Ave neighs/atom = 59.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.524333372917, Press = 0.747525880244142 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13466.833 -13466.833 -13553.31 -13553.31 334.67164 334.67164 31127.022 31127.022 1384.9324 1384.9324 103000 -13471.425 -13471.425 -13555.708 -13555.708 326.18522 326.18522 31146.771 31146.771 -615.49662 -615.49662 Loop time of 5.89613 on 1 procs for 1000 steps with 2000 atoms Performance: 14.654 ns/day, 1.638 hours/ns, 169.603 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 | 5.6779 | 5.6779 | 5.6779 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039265 | 0.039265 | 0.039265 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 2.86 Other | | 0.01051 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 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: 118868 ave 118868 max 118868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118868 Ave neighs/atom = 59.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527176501354, Press = 0.413193169713638 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13471.425 -13471.425 -13555.708 -13555.708 326.18522 326.18522 31146.771 31146.771 -615.49662 -615.49662 104000 -13467.748 -13467.748 -13554.733 -13554.733 336.64044 336.64044 31135.23 31135.23 546.60213 546.60213 Loop time of 5.29882 on 1 procs for 1000 steps with 2000 atoms Performance: 16.306 ns/day, 1.472 hours/ns, 188.721 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 | 5.1023 | 5.1023 | 5.1023 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018827 | 0.018827 | 0.018827 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 3.16 Other | | 0.01043 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 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: 118760 ave 118760 max 118760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118760 Ave neighs/atom = 59.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491109597319, Press = 0.156208956467014 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13467.748 -13467.748 -13554.733 -13554.733 336.64044 336.64044 31135.23 31135.23 546.60213 546.60213 105000 -13471.652 -13471.652 -13555.973 -13555.973 326.3285 326.3285 31157.641 31157.641 -1850.3073 -1850.3073 Loop time of 5.72749 on 1 procs for 1000 steps with 2000 atoms Performance: 15.085 ns/day, 1.591 hours/ns, 174.597 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.551 | 5.551 | 5.551 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019213 | 0.019213 | 0.019213 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14676 | 0.14676 | 0.14676 | 0.0 | 2.56 Other | | 0.0105 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 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: 118766 ave 118766 max 118766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118766 Ave neighs/atom = 59.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478511011089, Press = -0.0902939424749285 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13471.652 -13471.652 -13555.973 -13555.973 326.3285 326.3285 31157.641 31157.641 -1850.3073 -1850.3073 106000 -13468.987 -13468.987 -13554.707 -13554.707 331.74716 331.74716 31150.631 31150.631 -1504.1447 -1504.1447 Loop time of 4.52547 on 1 procs for 1000 steps with 2000 atoms Performance: 19.092 ns/day, 1.257 hours/ns, 220.972 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3685 | 4.3685 | 4.3685 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12731 | 0.12731 | 0.12731 | 0.0 | 2.81 Other | | 0.01045 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 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: 118692 ave 118692 max 118692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118692 Ave neighs/atom = 59.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.477181836129, Press = 0.69337737523007 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13468.987 -13468.987 -13554.707 -13554.707 331.74716 331.74716 31150.631 31150.631 -1504.1447 -1504.1447 107000 -13470.183 -13470.183 -13556.216 -13556.216 332.95672 332.95672 31168.946 31168.946 -2427.6629 -2427.6629 Loop time of 5.11124 on 1 procs for 1000 steps with 2000 atoms Performance: 16.904 ns/day, 1.420 hours/ns, 195.647 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8447 | 4.8447 | 4.8447 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03908 | 0.03908 | 0.03908 | 0.0 | 0.76 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21703 | 0.21703 | 0.21703 | 0.0 | 4.25 Other | | 0.01037 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094 ave 3094 max 3094 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: 118736 ave 118736 max 118736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118736 Ave neighs/atom = 59.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498445380616, Press = 0.402384390550401 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13470.183 -13470.183 -13556.216 -13556.216 332.95672 332.95672 31168.946 31168.946 -2427.6629 -2427.6629 108000 -13469.599 -13469.599 -13555.116 -13555.116 330.95909 330.95909 31165.048 31165.048 -3003.4056 -3003.4056 Loop time of 5.00683 on 1 procs for 1000 steps with 2000 atoms Performance: 17.256 ns/day, 1.391 hours/ns, 199.727 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8305 | 4.8305 | 4.8305 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018719 | 0.018719 | 0.018719 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12699 | 0.12699 | 0.12699 | 0.0 | 2.54 Other | | 0.03057 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3065 ave 3065 max 3065 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: 118574 ave 118574 max 118574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118574 Ave neighs/atom = 59.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.51151652965, Press = -0.0688737528742442 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13469.599 -13469.599 -13555.116 -13555.116 330.95909 330.95909 31165.048 31165.048 -3003.4056 -3003.4056 109000 -13470.564 -13470.564 -13555.644 -13555.644 329.26531 329.26531 31155.957 31155.957 -1277.4768 -1277.4768 Loop time of 5.53551 on 1 procs for 1000 steps with 2000 atoms Performance: 15.608 ns/day, 1.538 hours/ns, 180.652 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2785 | 5.2785 | 5.2785 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07909 | 0.07909 | 0.07909 | 0.0 | 1.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 3.03 Other | | 0.01043 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098 ave 3098 max 3098 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: 118630 ave 118630 max 118630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118630 Ave neighs/atom = 59.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533141893878, Press = -0.124158710741022 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13470.564 -13470.564 -13555.644 -13555.644 329.26531 329.26531 31155.957 31155.957 -1277.4768 -1277.4768 110000 -13466.009 -13466.009 -13553.738 -13553.738 339.51934 339.51934 31145.433 31145.433 -1075.1428 -1075.1428 Loop time of 4.81147 on 1 procs for 1000 steps with 2000 atoms Performance: 17.957 ns/day, 1.337 hours/ns, 207.837 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6748 | 4.6748 | 4.6748 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10754 | 0.10754 | 0.10754 | 0.0 | 2.24 Other | | 0.01033 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107 ave 3107 max 3107 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: 118680 ave 118680 max 118680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118680 Ave neighs/atom = 59.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527960830568, Press = 0.173512840100496 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13466.009 -13466.009 -13553.738 -13553.738 339.51934 339.51934 31145.433 31145.433 -1075.1428 -1075.1428 111000 -13472.759 -13472.759 -13557.116 -13557.116 326.4713 326.4713 31155.587 31155.587 -1343.2688 -1343.2688 Loop time of 4.55429 on 1 procs for 1000 steps with 2000 atoms Performance: 18.971 ns/day, 1.265 hours/ns, 219.573 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3967 | 4.3967 | 4.3967 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12789 | 0.12789 | 0.12789 | 0.0 | 2.81 Other | | 0.01052 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 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: 118702 ave 118702 max 118702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118702 Ave neighs/atom = 59.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.513548213232, Press = 0.0387451464469264 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13472.759 -13472.759 -13557.116 -13557.116 326.4713 326.4713 31155.587 31155.587 -1343.2688 -1343.2688 112000 -13468.419 -13468.419 -13556.275 -13556.275 340.01252 340.01252 31144.4 31144.4 -368.16415 -368.16415 Loop time of 4.56856 on 1 procs for 1000 steps with 2000 atoms Performance: 18.912 ns/day, 1.269 hours/ns, 218.887 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3889 | 4.3889 | 4.3889 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02112 | 0.02112 | 0.02112 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12822 | 0.12822 | 0.12822 | 0.0 | 2.81 Other | | 0.03032 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 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: 118676 ave 118676 max 118676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118676 Ave neighs/atom = 59.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.498876791088, Press = -0.514763688403786 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13468.419 -13468.419 -13556.275 -13556.275 340.01252 340.01252 31144.4 31144.4 -368.16415 -368.16415 113000 -13475.315 -13475.315 -13557.55 -13557.55 318.25801 318.25801 31129.168 31129.168 1412.2896 1412.2896 Loop time of 4.83767 on 1 procs for 1000 steps with 2000 atoms Performance: 17.860 ns/day, 1.344 hours/ns, 206.711 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6409 | 4.6409 | 4.6409 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 3.04 Other | | 0.03044 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109 ave 3109 max 3109 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: 118790 ave 118790 max 118790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118790 Ave neighs/atom = 59.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470570568031, Press = 0.281187538714858 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13475.315 -13475.315 -13557.55 -13557.55 318.25801 318.25801 31129.168 31129.168 1412.2896 1412.2896 114000 -13468.433 -13468.433 -13554.275 -13554.275 332.21772 332.21772 31115.352 31115.352 1978.2151 1978.2151 Loop time of 4.64881 on 1 procs for 1000 steps with 2000 atoms Performance: 18.585 ns/day, 1.291 hours/ns, 215.109 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4497 | 4.4497 | 4.4497 | 0.0 | 95.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039412 | 0.039412 | 0.039412 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14903 | 0.14903 | 0.14903 | 0.0 | 3.21 Other | | 0.01061 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112 ave 3112 max 3112 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: 118788 ave 118788 max 118788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118788 Ave neighs/atom = 59.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453433062635, Press = 0.0742456456786274 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13468.433 -13468.433 -13554.275 -13554.275 332.21772 332.21772 31115.352 31115.352 1978.2151 1978.2151 115000 -13471.025 -13471.025 -13556.648 -13556.648 331.36715 331.36715 31127.118 31127.118 2095.9992 2095.9992 Loop time of 5.91884 on 1 procs for 1000 steps with 2000 atoms Performance: 14.597 ns/day, 1.644 hours/ns, 168.952 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 | 5.6594 | 5.6594 | 5.6594 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039167 | 0.039167 | 0.039167 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20785 | 0.20785 | 0.20785 | 0.0 | 3.51 Other | | 0.01238 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 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: 118764 ave 118764 max 118764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118764 Ave neighs/atom = 59.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431118107294, Press = 0.944760611184237 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13471.025 -13471.025 -13556.648 -13556.648 331.36715 331.36715 31127.118 31127.118 2095.9992 2095.9992 116000 -13469.764 -13469.764 -13552.918 -13552.918 321.81385 321.81385 31129.508 31129.508 690.58034 690.58034 Loop time of 3.92487 on 1 procs for 1000 steps with 2000 atoms Performance: 22.013 ns/day, 1.090 hours/ns, 254.786 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 | 3.7467 | 3.7467 | 3.7467 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039123 | 0.039123 | 0.039123 | 0.0 | 1.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 3.27 Other | | 0.01059 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 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: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397912791336, Press = 0.933372123170127 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13469.764 -13469.764 -13552.918 -13552.918 321.81385 321.81385 31129.508 31129.508 690.58034 690.58034 117000 -13470.604 -13470.604 -13556.643 -13556.643 332.97987 332.97987 31160.446 31160.446 -1951.5931 -1951.5931 Loop time of 4.72498 on 1 procs for 1000 steps with 2000 atoms Performance: 18.286 ns/day, 1.312 hours/ns, 211.641 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.568 | 4.568 | 4.568 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10743 | 0.10743 | 0.10743 | 0.0 | 2.27 Other | | 0.03055 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 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: 118910 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392157338342, Press = 0.194338309026124 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13470.604 -13470.604 -13556.643 -13556.643 332.97987 332.97987 31160.446 31160.446 -1951.5931 -1951.5931 118000 -13466.996 -13466.996 -13555.897 -13555.897 344.05533 344.05533 31161.174 31161.174 -1807.644 -1807.644 Loop time of 4.85291 on 1 procs for 1000 steps with 2000 atoms Performance: 17.804 ns/day, 1.348 hours/ns, 206.062 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7135 | 4.7135 | 4.7135 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019159 | 0.019159 | 0.019159 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.089797 | 0.089797 | 0.089797 | 0.0 | 1.85 Other | | 0.03046 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 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: 118672 ave 118672 max 118672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118672 Ave neighs/atom = 59.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364397223424, Press = -0.135704605309473 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13466.996 -13466.996 -13555.897 -13555.897 344.05533 344.05533 31161.174 31161.174 -1807.644 -1807.644 119000 -13469.919 -13469.919 -13556.826 -13556.826 336.34001 336.34001 31170.286 31170.286 -3232.4077 -3232.4077 Loop time of 5.35862 on 1 procs for 1000 steps with 2000 atoms Performance: 16.124 ns/day, 1.489 hours/ns, 186.615 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 | 5.2006 | 5.2006 | 5.2006 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 0.35 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Modify | 0.12789 | 0.12789 | 0.12789 | 0.0 | 2.39 Other | | 0.01045 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115 ave 3115 max 3115 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: 118676 ave 118676 max 118676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118676 Ave neighs/atom = 59.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372471668818, Press = 0.43348409853385 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13469.919 -13469.919 -13556.826 -13556.826 336.34001 336.34001 31170.286 31170.286 -3232.4077 -3232.4077 120000 -13466.578 -13466.578 -13554.715 -13554.715 341.09813 341.09813 31182.88 31182.88 -4268.8464 -4268.8464 Loop time of 5.92772 on 1 procs for 1000 steps with 2000 atoms Performance: 14.576 ns/day, 1.647 hours/ns, 168.699 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6096 | 5.6096 | 5.6096 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079257 | 0.079257 | 0.079257 | 0.0 | 1.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22834 | 0.22834 | 0.22834 | 0.0 | 3.85 Other | | 0.01048 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075 ave 3075 max 3075 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: 118598 ave 118598 max 118598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118598 Ave neighs/atom = 59.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396497981305, Press = 0.0801818636397032 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13466.578 -13466.578 -13554.715 -13554.715 341.09813 341.09813 31182.88 31182.88 -4268.8464 -4268.8464 121000 -13471.292 -13471.292 -13558.663 -13558.663 338.13755 338.13755 31128.724 31128.724 1475.3012 1475.3012 Loop time of 5.44432 on 1 procs for 1000 steps with 2000 atoms Performance: 15.870 ns/day, 1.512 hours/ns, 183.678 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2458 | 5.2458 | 5.2458 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018963 | 0.018963 | 0.018963 | 0.0 | 0.35 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 3.10 Other | | 0.0105 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091 ave 3091 max 3091 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: 118642 ave 118642 max 118642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118642 Ave neighs/atom = 59.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.414543300037, Press = -0.0758263917306902 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13471.292 -13471.292 -13558.663 -13558.663 338.13755 338.13755 31128.724 31128.724 1475.3012 1475.3012 122000 -13465.924 -13465.924 -13552.91 -13552.91 336.64653 336.64653 31102.614 31102.614 3859.2789 3859.2789 Loop time of 4.90494 on 1 procs for 1000 steps with 2000 atoms Performance: 17.615 ns/day, 1.362 hours/ns, 203.876 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7274 | 4.7274 | 4.7274 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038844 | 0.038844 | 0.038844 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10815 | 0.10815 | 0.10815 | 0.0 | 2.20 Other | | 0.03057 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116 ave 3116 max 3116 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: 118754 ave 118754 max 118754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118754 Ave neighs/atom = 59.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428003503845, Press = 0.505264543855319 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13465.924 -13465.924 -13552.91 -13552.91 336.64653 336.64653 31102.614 31102.614 3859.2789 3859.2789 123000 -13467.191 -13467.191 -13552.86 -13552.86 331.55024 331.55024 31112.293 31112.293 2695.0762 2695.0762 Loop time of 5.12357 on 1 procs for 1000 steps with 2000 atoms Performance: 16.863 ns/day, 1.423 hours/ns, 195.177 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8947 | 4.8947 | 4.8947 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059172 | 0.059172 | 0.059172 | 0.0 | 1.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13901 | 0.13901 | 0.13901 | 0.0 | 2.71 Other | | 0.03064 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166 ave 3166 max 3166 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: 118922 ave 118922 max 118922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118922 Ave neighs/atom = 59.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.422334031725, Press = 1.3159466199983 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13467.191 -13467.191 -13552.86 -13552.86 331.55024 331.55024 31112.293 31112.293 2695.0762 2695.0762 124000 -13472.576 -13472.576 -13557.248 -13557.248 327.6886 327.6886 31141.622 31141.622 732.85823 732.85823 Loop time of 5.00757 on 1 procs for 1000 steps with 2000 atoms Performance: 17.254 ns/day, 1.391 hours/ns, 199.698 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7911 | 4.7911 | 4.7911 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039034 | 0.039034 | 0.039034 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16695 | 0.16695 | 0.16695 | 0.0 | 3.33 Other | | 0.01047 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105 ave 3105 max 3105 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: 118922 ave 118922 max 118922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118922 Ave neighs/atom = 59.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.400051929881, Press = 1.08031001833645 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13472.576 -13472.576 -13557.248 -13557.248 327.6886 327.6886 31141.622 31141.622 732.85823 732.85823 125000 -13469.239 -13469.239 -13552.582 -13552.582 322.54549 322.54549 31146.303 31146.303 -1041.6405 -1041.6405 Loop time of 3.53282 on 1 procs for 1000 steps with 2000 atoms Performance: 24.456 ns/day, 0.981 hours/ns, 283.060 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4169 | 3.4169 | 3.4169 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086935 | 0.086935 | 0.086935 | 0.0 | 2.46 Other | | 0.01031 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 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: 118624 ave 118624 max 118624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118624 Ave neighs/atom = 59.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382944492674, Press = 0.567191927702675 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13469.239 -13469.239 -13552.582 -13552.582 322.54549 322.54549 31146.303 31146.303 -1041.6405 -1041.6405 126000 -13469.345 -13469.345 -13557.365 -13557.365 340.64736 340.64736 31130.533 31130.533 1250.5942 1250.5942 Loop time of 5.69287 on 1 procs for 1000 steps with 2000 atoms Performance: 15.177 ns/day, 1.581 hours/ns, 175.658 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4018 | 5.4018 | 5.4018 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05921 | 0.05921 | 0.05921 | 0.0 | 1.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22141 | 0.22141 | 0.22141 | 0.0 | 3.89 Other | | 0.01046 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 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: 118812 ave 118812 max 118812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118812 Ave neighs/atom = 59.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368425198669, Press = 0.160684686387211 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13469.345 -13469.345 -13557.365 -13557.365 340.64736 340.64736 31130.533 31130.533 1250.5942 1250.5942 127000 -13469.491 -13469.491 -13553.543 -13553.543 325.29092 325.29092 31164.515 31164.515 -3082.5988 -3082.5988 Loop time of 4.24091 on 1 procs for 1000 steps with 2000 atoms Performance: 20.373 ns/day, 1.178 hours/ns, 235.799 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0467 | 4.0467 | 4.0467 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14481 | 0.14481 | 0.14481 | 0.0 | 3.41 Other | | 0.0305 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 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: 118758 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.370601937736, Press = 0.69199844281925 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13469.491 -13469.491 -13553.543 -13553.543 325.29092 325.29092 31164.515 31164.515 -3082.5988 -3082.5988 128000 -13472.497 -13472.497 -13556.75 -13556.75 326.06653 326.06653 31116.692 31116.692 2034.2411 2034.2411 Loop time of 5.83459 on 1 procs for 1000 steps with 2000 atoms Performance: 14.808 ns/day, 1.621 hours/ns, 171.392 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 | 5.6376 | 5.6376 | 5.6376 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039025 | 0.039025 | 0.039025 | 0.0 | 0.67 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14758 | 0.14758 | 0.14758 | 0.0 | 2.53 Other | | 0.01036 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 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: 118756 ave 118756 max 118756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118756 Ave neighs/atom = 59.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344789237236, Press = 0.632648295231074 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13472.497 -13472.497 -13556.75 -13556.75 326.06653 326.06653 31116.692 31116.692 2034.2411 2034.2411 129000 -13468.741 -13468.741 -13555.374 -13555.374 335.27818 335.27818 31129.927 31129.927 1091.8637 1091.8637 Loop time of 5.17301 on 1 procs for 1000 steps with 2000 atoms Performance: 16.702 ns/day, 1.437 hours/ns, 193.311 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9948 | 4.9948 | 4.9948 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1485 | 0.1485 | 0.1485 | 0.0 | 2.87 Other | | 0.01054 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135 ave 3135 max 3135 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: 118800 ave 118800 max 118800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118800 Ave neighs/atom = 59.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.324819409736, Press = 0.582695333115764 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13468.741 -13468.741 -13555.374 -13555.374 335.27818 335.27818 31129.927 31129.927 1091.8637 1091.8637 130000 -13472.861 -13472.861 -13557.654 -13557.654 328.15795 328.15795 31167.586 31167.586 -2764.0225 -2764.0225 Loop time of 5.62457 on 1 procs for 1000 steps with 2000 atoms Performance: 15.361 ns/day, 1.562 hours/ns, 177.791 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5055 | 5.5055 | 5.5055 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019132 | 0.019132 | 0.019132 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087572 | 0.087572 | 0.087572 | 0.0 | 1.56 Other | | 0.01239 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 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: 118894 ave 118894 max 118894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118894 Ave neighs/atom = 59.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.315243260554, Press = 0.80962427198343 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13472.861 -13472.861 -13557.654 -13557.654 328.15795 328.15795 31167.586 31167.586 -2764.0225 -2764.0225 131000 -13468.632 -13468.632 -13553.895 -13553.895 329.97762 329.97762 31167.689 31167.689 -3181.747 -3181.747 Loop time of 4.54139 on 1 procs for 1000 steps with 2000 atoms Performance: 19.025 ns/day, 1.261 hours/ns, 220.197 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.385 | 4.385 | 4.385 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038823 | 0.038823 | 0.038823 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087226 | 0.087226 | 0.087226 | 0.0 | 1.92 Other | | 0.03035 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100 ave 3100 max 3100 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: 118660 ave 118660 max 118660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118660 Ave neighs/atom = 59.33 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295925960285, Press = 0.248695340837835 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13468.632 -13468.632 -13553.895 -13553.895 329.97762 329.97762 31167.689 31167.689 -3181.747 -3181.747 132000 -13475.555 -13475.555 -13560.714 -13560.714 329.575 329.575 31157.615 31157.615 -1337.4237 -1337.4237 Loop time of 4.49555 on 1 procs for 1000 steps with 2000 atoms Performance: 19.219 ns/day, 1.249 hours/ns, 222.442 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3389 | 4.3389 | 4.3389 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10731 | 0.10731 | 0.10731 | 0.0 | 2.39 Other | | 0.0305 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3091 ave 3091 max 3091 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: 118668 ave 118668 max 118668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118668 Ave neighs/atom = 59.334 Neighbor list builds = 0 Dangerous builds = 0 31140.2691997986 LAMMPS calculation completed Potential info: Mo potential Atomic number: 42