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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000473022 secs Initial system volume: 43771.2759820641 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17705.134 -17705.134 -17835.99 -17835.99 253.15 253.15 43771.276 43771.276 3193.0216 3193.0216 1000 -17563.549 -17563.549 -17707.567 -17707.567 278.61341 278.61341 44261.681 44261.681 131.3467 131.3467 Loop time of 15.0386 on 1 procs for 1000 steps with 4000 atoms Performance: 5.745 ns/day, 4.177 hours/ns, 66.496 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.714 | 14.714 | 14.714 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057984 | 0.057984 | 0.057984 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22743 | 0.22743 | 0.22743 | 0.0 | 1.51 Other | | 0.03956 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17563.549 -17563.549 -17707.567 -17707.567 278.61341 278.61341 44261.681 44261.681 131.3467 131.3467 2000 -17573.82 -17573.82 -17703.81 -17703.81 251.47562 251.47562 44306.916 44306.916 -1827.4345 -1827.4345 Loop time of 15.9393 on 1 procs for 1000 steps with 4000 atoms Performance: 5.421 ns/day, 4.428 hours/ns, 62.738 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.342 | 15.342 | 15.342 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1995 | 0.1995 | 0.1995 | 0.0 | 1.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33799 | 0.33799 | 0.33799 | 0.0 | 2.12 Other | | 0.06015 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343840 ave 343840 max 343840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343840 Ave neighs/atom = 85.96 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17573.82 -17573.82 -17703.81 -17703.81 251.47562 251.47562 44306.916 44306.916 -1827.4345 -1827.4345 3000 -17570.591 -17570.591 -17703.908 -17703.908 257.91232 257.91232 44270.362 44270.362 -129.54408 -129.54408 Loop time of 16.3691 on 1 procs for 1000 steps with 4000 atoms Performance: 5.278 ns/day, 4.547 hours/ns, 61.091 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 | 15.865 | 15.865 | 15.865 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078641 | 0.078641 | 0.078641 | 0.0 | 0.48 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.38563 | 0.38563 | 0.38563 | 0.0 | 2.36 Other | | 0.04 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343804 ave 343804 max 343804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343804 Ave neighs/atom = 85.951 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17570.591 -17570.591 -17703.908 -17703.908 257.91232 257.91232 44270.362 44270.362 -129.54408 -129.54408 4000 -17570.798 -17570.798 -17699.446 -17699.446 248.87898 248.87898 44241.287 44241.287 1660.0071 1660.0071 Loop time of 15.5577 on 1 procs for 1000 steps with 4000 atoms Performance: 5.554 ns/day, 4.322 hours/ns, 64.277 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.143 | 15.143 | 15.143 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078276 | 0.078276 | 0.078276 | 0.0 | 0.50 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.27679 | 0.27679 | 0.27679 | 0.0 | 1.78 Other | | 0.05982 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343820 ave 343820 max 343820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343820 Ave neighs/atom = 85.955 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17570.798 -17570.798 -17699.446 -17699.446 248.87898 248.87898 44241.287 44241.287 1660.0071 1660.0071 5000 -17572.899 -17572.899 -17699.201 -17699.201 244.33967 244.33967 44246.933 44246.933 1427.5852 1427.5852 Loop time of 15.6678 on 1 procs for 1000 steps with 4000 atoms Performance: 5.514 ns/day, 4.352 hours/ns, 63.825 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI I task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.261 | 15.261 | 15.261 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078606 | 0.078606 | 0.078606 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3466 | 0.3466 | 0.3466 | 0.0 | 2.20 Other | | 0.04009 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343560 ave 343560 max 343560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343560 Ave neighs/atom = 85.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008883179377, Press = -777.76824280343 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17507.451 -17507.451 -17673.503 -17673.503 321.23891 321.23891 44354.838 44354.838 813.41435 813.41435 6000 -17506.088 -17506.088 -17668.985 -17668.985 315.13513 315.13513 44387.53 44387.53 -157.15454 -157.15454 Loop time of 15.929 on 1 procs for 1000 steps with 4000 atoms Performance: 5.424 ns/day, 4.425 hours/ns, 62.779 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 | 15.449 | 15.449 | 15.449 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098912 | 0.098912 | 0.098912 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32125 | 0.32125 | 0.32125 | 0.0 | 2.02 Other | | 0.05983 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343586 ave 343586 max 343586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343586 Ave neighs/atom = 85.8965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.5183090447, Press = -41.8487280188896 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17506.088 -17506.088 -17668.985 -17668.985 315.13513 315.13513 44387.53 44387.53 -157.15454 -157.15454 7000 -17509.498 -17509.498 -17671.447 -17671.447 313.30203 313.30203 44392.087 44392.087 -679.48186 -679.48186 Loop time of 15.9905 on 1 procs for 1000 steps with 4000 atoms Performance: 5.403 ns/day, 4.442 hours/ns, 62.537 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 | 15.331 | 15.331 | 15.331 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098829 | 0.098829 | 0.098829 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54138 | 0.54138 | 0.54138 | 0.0 | 3.39 Other | | 0.0196 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 FullNghs: 343824 ave 343824 max 343824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343824 Ave neighs/atom = 85.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026641910616, Press = -19.4496331155427 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17574.065 -17574.065 -17703.543 -17703.543 250.48458 250.48458 44290.698 44290.698 -989.9602 -989.9602 8000 -17570.444 -17570.444 -17702.971 -17702.971 256.38271 256.38271 44293.35 44293.35 -811.58344 -811.58344 Loop time of 16.0658 on 1 procs for 1000 steps with 4000 atoms Performance: 5.378 ns/day, 4.463 hours/ns, 62.244 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 | 15.506 | 15.506 | 15.506 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.74 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40195 | 0.40195 | 0.40195 | 0.0 | 2.50 Other | | 0.03987 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343796 ave 343796 max 343796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343796 Ave neighs/atom = 85.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971503839684, Press = -7.71247634118725 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17570.444 -17570.444 -17702.971 -17702.971 256.38271 256.38271 44293.35 44293.35 -811.58344 -811.58344 9000 -17568.64 -17568.64 -17704.656 -17704.656 263.13162 263.13162 44277.602 44277.602 -339.30068 -339.30068 Loop time of 16.047 on 1 procs for 1000 steps with 4000 atoms Performance: 5.384 ns/day, 4.457 hours/ns, 62.317 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 | 15.445 | 15.445 | 15.445 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19874 | 0.19874 | 0.19874 | 0.0 | 1.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3636 | 0.3636 | 0.3636 | 0.0 | 2.27 Other | | 0.03997 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343760 ave 343760 max 343760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343760 Ave neighs/atom = 85.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966873064293, Press = -9.38692542011968 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17568.64 -17568.64 -17704.656 -17704.656 263.13162 263.13162 44277.602 44277.602 -339.30068 -339.30068 10000 -17574.609 -17574.609 -17706.257 -17706.257 209.38172 309.38172 44342.843 44342.843 1529.9794 1529.9794 Loop time of 15.7276 on 1 procs for 1000 steps with 4000 atoms Performance: 5.494 ns/day, 4.369 hours/ns, 63.582 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.207 | 15.207 | 15.207 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07905 | 0.07905 | 0.07905 | 0.0 | 0.50 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.42178 | 0.42178 | 0.42178 | 0.0 | 2.68 Other | | 0.01973 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343638 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.9095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.067427477527, Press = -12.2380433515415 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17510.26 -17510.26 -17670.183 -17670.183 309.38172 309.38172 44342.843 44342.843 1529.9794 1529.9794 11000 -17506.111 -17506.111 -17668.698 -17668.698 314.53635 314.53635 44372.03 44372.03 445.01611 445.01611 Loop time of 15.7259 on 1 procs for 1000 steps with 4000 atoms Performance: 5.494 ns/day, 4.368 hours/ns, 63.589 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 | 15.094 | 15.094 | 15.094 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099965 | 0.099965 | 0.099965 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46175 | 0.46175 | 0.46175 | 0.0 | 2.94 Other | | 0.06981 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343586 ave 343586 max 343586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343586 Ave neighs/atom = 85.8965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411713522423, Press = -6.04489669766886 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17506.111 -17506.111 -17668.698 -17668.698 314.53635 314.53635 44372.03 44372.03 445.01611 445.01611 12000 -17505.781 -17505.781 -17671.439 -17671.439 320.47677 320.47677 44358.454 44358.454 945.10229 945.10229 Loop time of 15.9887 on 1 procs for 1000 steps with 4000 atoms Performance: 5.404 ns/day, 4.441 hours/ns, 62.544 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 | 15.589 | 15.589 | 15.589 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0786 | 0.0786 | 0.0786 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30164 | 0.30164 | 0.30164 | 0.0 | 1.83 Other | | 0.03965 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343784 ave 343784 max 343784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343784 Ave neighs/atom = 85.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333416383508, Press = 3.32900885259898 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17573.07 -17573.07 -17703.343 -17703.343 252.02141 252.02141 44247.94 44247.94 908.1459 908.1459 13000 -17568.584 -17568.584 -17701.328 -17701.328 256.80319 256.80319 44227.127 44227.127 2221.3094 2221.3094 Loop time of 16.902 on 1 procs for 1000 steps with 4000 atoms Performance: 5.112 ns/day, 4.695 hours/ns, 59.165 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.319 | 16.319 | 16.319 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099056 | 0.099056 | 0.099056 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44372 | 0.44372 | 0.44372 | 0.0 | 2.63 Other | | 0.0401 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343828 ave 343828 max 343828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343828 Ave neighs/atom = 85.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.504341204608, Press = -2.42660209731581 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17568.584 -17568.584 -17701.328 -17701.328 256.80319 256.80319 44227.127 44227.127 2221.3094 2221.3094 14000 -17571.217 -17571.217 -17702.846 -17702.846 254.64523 254.64523 44267.775 44267.775 204.46075 204.46075 Loop time of 15.8636 on 1 procs for 1000 steps with 4000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.037 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 | 15.384 | 15.384 | 15.384 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058268 | 0.058268 | 0.058268 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32167 | 0.32167 | 0.32167 | 0.0 | 2.03 Other | | 0.09983 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343820 ave 343820 max 343820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343820 Ave neighs/atom = 85.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.551262426907, Press = -6.87657960553446 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v__pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17507.937 -17507.937 -17667.855 -17667.855 309.37127 309.37127 44459.513 44459.513 -3176.417 -3176.417 15000 -17513.979 -17513.979 -17671.312 -17671.312 304.37063 304.37063 44419.509 44419.509 -1985.0821 -1985.0821 Loop time of 15.7479 on 1 procs for 1000 steps with 4000 atoms Performance: 5.486 ns/day, 4.374 hours/ns, 63.501 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.218 | 15.218 | 15.218 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098791 | 0.098791 | 0.098791 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39161 | 0.39161 | 0.39161 | 0.0 | 2.49 Other | | 0.03977 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343450 ave 343450 max 343450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343450 Ave neighs/atom = 85.8625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.678370762688, Press = -5.02193696093947 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17513.979 -17513.979 -17671.312 -17671.312 304.37063 304.37063 44419.509 44419.509 -1985.0821 -1985.0821 16000 -17507.414 -17507.414 -17670.01 -17670.01 314.55323 314.55323 44394.115 44394.115 -632.84132 -632.84132 Loop time of 16.5679 on 1 procs for 1000 steps with 4000 atoms Performance: 5.215 ns/day, 4.602 hours/ns, 60.358 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.118 | 16.118 | 16.118 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.72 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29106 | 0.29106 | 0.29106 | 0.0 | 1.76 Other | | 0.03961 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343500 ave 343500 max 343500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343500 Ave neighs/atom = 85.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43795201573, Press = -5.89996232156776 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17507.414 -17507.414 -17670.01 -17670.01 314.55323 314.55323 44394.115 44394.115 -632.84132 -632.84132 17000 -17510.259 -17510.259 -17667.935 -17667.935 305.03443 305.03443 44377.418 44377.418 275.95055 275.95055 Loop time of 15.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 5.618 ns/day, 4.272 hours/ns, 65.027 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 | 14.914 | 14.914 | 14.914 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058733 | 0.058733 | 0.058733 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36608 | 0.36608 | 0.36608 | 0.0 | 2.38 Other | | 0.03968 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343532 ave 343532 max 343532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343532 Ave neighs/atom = 85.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424757804861, Press = -6.23656962069628 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17510.259 -17510.259 -17667.935 -17667.935 305.03443 305.03443 44377.418 44377.418 275.95055 275.95055 18000 -17504.899 -17504.899 -17668.377 -17668.377 316.25884 316.25884 44382.77 44382.77 56.286804 56.286804 Loop time of 15.0694 on 1 procs for 1000 steps with 4000 atoms Performance: 5.733 ns/day, 4.186 hours/ns, 66.360 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.569 | 14.569 | 14.569 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15876 | 0.15876 | 0.15876 | 0.0 | 1.05 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.3018 | 0.3018 | 0.3018 | 0.0 | 2.00 Other | | 0.03978 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343514 ave 343514 max 343514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343514 Ave neighs/atom = 85.8785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.313341750973, Press = -6.55559243903444 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17504.899 -17504.899 -17668.377 -17668.377 316.25884 316.25884 44382.77 44382.77 56.286804 56.286804 19000 -17512.022 -17512.022 -17673.587 -17673.587 312.55748 312.55748 44344.802 44344.802 1182.2394 1182.2394 Loop time of 15.7923 on 1 procs for 1000 steps with 4000 atoms Performance: 5.471 ns/day, 4.387 hours/ns, 63.322 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.272 | 15.272 | 15.272 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09859 | 0.09859 | 0.09859 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38172 | 0.38172 | 0.38172 | 0.0 | 2.42 Other | | 0.03967 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343584 ave 343584 max 343584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343584 Ave neighs/atom = 85.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.385733292784, Press = -5.72146785468748 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17576.601 -17576.601 -17705.08 -17705.08 248.54989 248.54989 44292.734 44292.734 -1146.6148 -1146.6148 20000 -17570.662 -17570.662 -17700.885 -17700.885 251.92471 251.92471 44314.415 44314.415 -1631.1008 -1631.1008 Loop time of 15.819 on 1 procs for 1000 steps with 4000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.215 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 | 15.309 | 15.309 | 15.309 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078343 | 0.078343 | 0.078343 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.412 | 0.412 | 0.412 | 0.0 | 2.60 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343824 ave 343824 max 343824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343824 Ave neighs/atom = 85.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.289850608825, Press = -2.56781883191298 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17570.662 -17570.662 -17700.885 -17700.885 251.92471 251.92471 44314.415 44314.415 -1631.1008 -1631.1008 21000 -17573.855 -17573.855 -17704.845 -17704.845 253.40875 253.40875 44264.406 44264.406 86.448757 86.448757 Loop time of 14.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 5.771 ns/day, 4.159 hours/ns, 66.789 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 | 14.432 | 14.432 | 14.432 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13882 | 0.13882 | 0.13882 | 0.0 | 0.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34213 | 0.34213 | 0.34213 | 0.0 | 2.29 Other | | 0.05993 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343788 ave 343788 max 343788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343788 Ave neighs/atom = 85.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.205895631677, Press = 0.755270282502089 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17573.855 -17573.855 -17704.845 -17704.845 253.40875 253.40875 44264.406 44264.406 86.448757 86.448757 22000 -17571.564 -17571.564 -17701.67 -17701.67 251.69951 251.69951 44239.206 44239.206 1659.1181 1659.1181 Loop time of 14.4762 on 1 procs for 1000 steps with 4000 atoms Performance: 5.968 ns/day, 4.021 hours/ns, 69.079 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.959 | 13.959 | 13.959 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078127 | 0.078127 | 0.078127 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35943 | 0.35943 | 0.35943 | 0.0 | 2.48 Other | | 0.0796 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343766 ave 343766 max 343766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343766 Ave neighs/atom = 85.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.204822774748, Press = -1.34639378326055 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17571.564 -17571.564 -17701.67 -17701.67 251.69951 251.69951 44239.206 44239.206 1659.1181 1659.1181 23000 -17572.083 -17572.083 -17702.816 -17702.816 252.91276 252.91276 44261.267 44261.267 523.19877 523.19877 Loop time of 13.2799 on 1 procs for 1000 steps with 4000 atoms Performance: 6.506 ns/day, 3.689 hours/ns, 75.302 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 | 12.911 | 12.911 | 12.911 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03822 | 0.03822 | 0.03822 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29078 | 0.29078 | 0.29078 | 0.0 | 2.19 Other | | 0.03983 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343822 ave 343822 max 343822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343822 Ave neighs/atom = 85.9555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.084245008461, Press = -2.89782903460381 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17572.083 -17572.083 -17702.816 -17702.816 252.91276 252.91276 44261.267 44261.267 523.19877 523.19877 24000 -17573.672 -17573.672 -17702.322 -17702.322 248.88286 248.88286 44277.338 44277.338 -256.96323 -256.96323 Loop time of 14.3007 on 1 procs for 1000 steps with 4000 atoms Performance: 6.042 ns/day, 3.972 hours/ns, 69.927 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.64 | 13.64 | 13.64 | 0.0 | 95.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037995 | 0.037995 | 0.037995 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.59246 | 0.59246 | 0.59246 | 0.0 | 4.14 Other | | 0.02984 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histog0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343668 ave 343668 max 343668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343668 Ave neighs/atom = 85.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920058861474, Press = 4.04209432936482 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17523.701 -17523.701 -17678.728 -17678.728 299.90991 299.90991 44370.809 44370.809 -883.7504 -883.7504 25000 -17529.195 -17529.195 -17677.983 -17677.983 287.84014 287.84014 44362.588 44362.588 -463.68246 -463.68246 Loop time of 14.1595 on 1 procs for 1000 steps with 4000 atoms Performance: 6.102 ns/day, 3.933 hours/ns, 70.624 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.83 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36086 | 0.36086 | 0.36086 | 0.0 | 2.55 Other | | 0.05952 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343674 ave 343674 max 343674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343674 Ave neighs/atom = 85.9185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.02800340305, Press = 0.850818045112204 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17529.195 -17529.195 -17677.983 -17677.983 287.84014 287.84014 44362.588 44362.588 -463.68246 -463.68246 26000 -17527.31 -17527.31 -17677.382 -17677.382 290.32522 290.32522 44326.992 44326.992 1282.5868 1282.5868 Loop time of 14.2571 on 1 procs for 1000 steps with 4000 atoms Performance: 6.060 ns/day, 3.960 hours/ns, 70.141 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.767 | 13.767 | 13.767 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077819 | 0.077819 | 0.077819 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39307 | 0.39307 | 0.39307 | 0.0 | 2.76 Other | | 0.01931 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343676 ave 343676 max 343676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343676 Ave neighs/atom = 85.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.03458049058, Press = 1.70150318750943 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17527.31 -17527.31 -17677.382 -17677.382 290.32522 290.32522 44326.992 44326.992 1282.5868 1282.5868 461.4924 27000 -17483.872 -17483.872 -17657.864 -17657.864 336.60042 336.60042 44402.764 44402.764 821.49353 821.49353 Loop time of 13.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 6.209 ns/day, 3.866 hours/ns, 71.859 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.438 | 13.438 | 13.438 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058049 | 0.058049 | 0.058049 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38039 | 0.38039 | 0.38039 | 0.0 | 2.73 Other | | 0.0395 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343446 ave 343446 max 343446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343446 Ave neighs/atom = 85.8615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870704274549, Press = -3.00810749604344 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17483.872 -17483.872 -17657.864 -17657.864 336.60042 336.60042 44402.764 44402.764 821.49353 821.49353 28000 -17485.225 -17485.225 -17656.608 -17656.608 331.55229 331.55229 44422.856 44422.856 94.051601 94.051601 Loop time of 13.3346 on 1 procs for 1000 steps with 4000 atoms Performance: 6.479 ns/day, 3.704 hours/ns, 74.993 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.776 | 12.776 | 12.776 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45761 | 0.45761 | 0.45761 | 0.0 | 3.43 Other | | 0.06244 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343468 ave 343468 max 343468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343468 Ave neighs/atom = 85.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99437732327, Press = -2.83987588500612 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17485.225 -17485.225 -17656.608 -17656.608 331.55229 331.55229 44422.856 44422.856 94.051601 94.051601 29000 -17484.547 -17484.547 -17654.98 -17654.98 329.71541 329.71541 44479.052 44479.052 -2247.038 -2247.038 Loop time of 13.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 6.173 ns/day, 3.888 hours/ns, 71.447 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.507 | 13.507 | 13.507 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078246 | 0.078246 | 0.078246 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33178 | 0.33178 | 0.33178 | 0.0 | 2.37 Other | | 0.07976 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343430 ave 343430 max 343430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343430 Ave neighs/atom = 85.8575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.985541260459, Press = -5.25771035982346 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17484.547 -17484.547 -17654.98 -17654.98 329.71541 329.71541 44479.052 44479.052 -2247.038 -2247.038 30000 -17486.454 -17486.454 -17656.171 -17656.171 328.33005 328.33005 44477.988 44477.988 -2369.0589 -2369.0589 Loop time of 13.7203 on 1 procs for 1000 steps with 4000 atoms Performance: 6.297 ns/day, 3.811 hours/ns, 72.885 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.32 | 13.32 | 13.32 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30217 | 0.30217 | 0.30217 | 0.0 | 2.20 Other | | 0.05958 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343402 ave 343402 max 343402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343402 Ave neighs/atom = 85.8505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.02524423328, Press = -1.58089100169655 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17486.454 -17486.454 -17656.171 -17656.171 328.33005 328.33005 44477.988 44477.988 -2369.0589 -2369.0589 31000 -17479.461 -17479.461 -17655.119 -17655.119 339.82165 339.82165 44464.321 44464.321 -1495.6224 -1495.6224 Loop time of 13.4291 on 1 procs for 1000 steps with 4000 atoms Performance: 6.434 ns/day, 3.730 hours/ns, 74.465 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.957 | 12.957 | 12.957 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097477 | 0.097477 | 0.097477 | 0.0 | 0.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3348 | 0.3348 | 0.3348 | 0.0 | 2.49 Other | | 0.03963 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343372 ave 343372 max 343372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343372 Ave neighs/atom = 85.843 Neighbor list builds = 0 Dangerous builds = 0 44420.4551275776 LAMMPS calculation completed 0979 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17545.337 -17545.337 -17689.629 -17689.629 279.14266 279.14266 44332.059 44332.059 -763.75102 -763.75102 32000 -17551.822 -17551.822 -17691.688 -17691.688 270.57999 270.57999 44264.844 44264.844 1871.2171 1871.2171 Loop time of 11.8031 on 1 procs for 1000 steps with 4000 atoms Performance: 7.320 ns/day, 3.279 hours/ns, 84.723 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.375 | 11.375 | 11.375 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037719 | 0.037719 | 0.037719 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35074 | 0.35074 | 0.35074 | 0.0 | 2.97 Other | | 0.0397 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343748 ave 343748 max 343748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343748 Ave neighs/atom = 85.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.31012677616, Press = 1.42426465644034 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17551.822 -17551.822 -17691.688 -17691.688 270.57999 270.57999 44264.844 44264.844 1871.2171 1871.2171 33000 -17549.33 -17549.33 -17690.293 -17690.293 272.7023 272.7023 44356.226 44356.226 -1867.5117 -1867.5117 Loop time of 12.3498 on 1 procs for 1000 steps with 4000 atoms Performance: 6.996 ns/day, 3.430 hours/ns, 80.973 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.924 | 11.924 | 11.924 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.95 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24847 | 0.24847 | 0.24847 | 0.0 | 2.01 Other | | 0.05977 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343722 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.9305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.324648968675, Press = -0.943166636938831 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17549.33 -17549.33 -17690.293 -17690.293 272.7023 272.7023 44356.226 44356.226 -1867.5117 -1867.5117 34000 -17555.129 -17555.129 -17694.545 -17694.545 269.70983 269.70983 44266.044 44266.044 1490.8283 1490.8283 Loop time of 12.3831 on 1 procs for 1000 steps with 4000 atoms Performance: 6.977 ns/day, 3.440 hours/ns, 80.755 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 | 11.904 | 11.904 | 11.904 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098149 | 0.098149 | 0.098149 | 0.0 | 0.79 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.32143 | 0.32143 | 0.32143 | 0.0 | 2.60 Other | | 0.05983 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343684 ave 343684 max 343684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343684 Ave neighs/atom = 85.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.27889613125, Press = 2.48523883267565 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17555.129 -17555.129 -17694.545 -17694.545 269.70983 269.70983 44266.044 44266.044 1490.8283 1490.8283 35000 -17548.109 -17548.109 -17690.315 -17690.315 275.10879 275.10879 44317.157 44317.157 -226.75759 -226.75759 Loop time of 11.4422 on 1 procs for 1000 steps with 4000 atoms Performance: 7.551 ns/day, 3.178 hours/ns, 87.396 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.061 | 11.061 | 11.061 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078065 | 0.078065 | 0.078065 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28267 | 0.28267 | 0.28267 | 0.0 | 2.47 Other | | 0.02 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343764 ave 343764 max 343764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343764 Ave neighs/atom = 85.941 Neighbor list builds = 0 Dangerous builds = 0 44309.8721933642 LAMMPS calculation completed