LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509979 28.509979 28.509979) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 23173.4489947895 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8479.084 -8479.084 -8559.9991 -8559.9991 313.15 313.15 23173.449 23173.449 3729.574 3729.574 1000 -8404.9617 -8404.9617 -8487.9549 -8487.9549 321.19224 321.19224 23457.711 23457.711 2095.747 2095.747 Loop time of 45.9197 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.755 hours/ns, 21.777 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.796 | 45.796 | 45.796 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 0.06 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.086342 | 0.086342 | 0.086342 | 0.0 | 0.19 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8404.9617 -8404.9617 -8487.9549 -8487.9549 321.19224 321.19224 23457.711 23457.711 2095.747 2095.747 2000 -8399.0742 -8399.0742 -8481.4103 -8481.4103 318.64932 318.64932 23490.368 23490.368 1381.8021 1381.8021 Loop time of 47.5292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.203 hours/ns, 21.040 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.316 | 47.316 | 47.316 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066629 | 0.066629 | 0.066629 | 0.0 | 0.14 Output | 5.41e-05 | 5.41e-05 | 5.41e-05 | 0.0 | 0.00 Modify | 0.13525 | 0.13525 | 0.13525 | 0.0 | 0.28 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 mn Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216424.0 ave 216424 max 216424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216424 Ave neighs/atom = 108.21200 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8409.3479 -8409.3479 -8485.1555 -8485.1555 293.38336 293.38336 23498.237 23498.237 -473.43825 -473.43825 3000 -8415.3215 -8415.3215 -8488.9348 -8488.9348 284.89111 284.89111 23483.572 23483.572 -409.65189 -409.65189 Loop time of 51.3049 on 1 procs for 1000 steps with 2000 atoms Performance: 1.684 ns/day, 14.251 hours/ns, 19.491 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 | 51.003 | 51.003 | 51.003 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07609 | 0.07609 | 0.07609 | 0.0 | 0.15 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.18448 | 0.18448 | 0.18448 | 0.0 | 0.36 Other | | 0.04092 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215206.0 ave 215206 max 215206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215206 Ave neighs/atom = 107.60300 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8415.3215 -8415.3215 -8488.9348 -8488.9348 284.89111 284.89111 23483.572 23483.572 -409.65189 -409.65189 4000 -8410.6479 -8410.6479 -8485.8524 -8485.8524 291.04903 291.04903 23471.51 23471.51 1513.8834 1513.8834 Loop time of 49.2826 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.690 hours/ns, 20.291 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.038 | 49.038 | 49.038 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086081 | 0.086081 | 0.086081 | 0.0 | 0.17 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.12777 | 0.12777 | 0.12777 | 0.0 | 0.26 Other | | 0.03096 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215758.0 ave 215758 max 215758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215758 Ave neighs/atom = 107.87900 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8410.6479 -8410.6479 -8485.8524 -8485.8524 291.04903 291.04903 23471.51 23471.51 1513.8834 1513.8834 5000 -8412.6457 -8412.6457 -8486.7817 -8486.7817 286.91381 286.91381 23475.513 23475.513 958.37021 958.37021 Loop time of 44.7905 on 1 procs for 1000 steps with 2000 atoms Performance: 1.929 ns/day, 12.442 hours/ns, 22.326 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.546 | 44.546 | 44.546 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059114 | 0.059114 | 0.059114 | 0.0 | 0.13 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13443 | 0.13443 | 0.13443 | 0.0 | 0.30 Other | | 0.05098 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215638.0 ave 215638 max 215638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215638 Ave neighs/atom = 107.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 287.907621343, Press = 896.428235165219 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8412.6457 -8412.6457 -8486.7817 -8486.7817 286.91381 286.91381 23475.513 23475.513 958.37021 958.37021 6000 -8416.3003 -8416.3003 -8489.0959 -8489.0959 281.72655 281.72655 23513.75 23513.75 -2847.7341 -2847.7341 Loop time of 46.7643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.990 hours/ns, 21.384 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.538 | 46.538 | 46.538 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046015 | 0.046015 | 0.046015 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.32 Other | | 0.03088 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215902.0 ave 215902 max 215902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215902 Ave neighs/atom = 107.95100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.899094603765, Press = 58.300074793975 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8416.3003 -8416.3003 -8489.0959 -8489.0959 281.72655 281.72655 23513.75 23513.75 -2847.7341 -2847.7341 7000 -8411.1738 -8411.1738 -8485.2779 -8485.2779 286.79043 286.79043 23513.957 23513.957 -1341.7611 -1341.7611 Loop time of 44.7629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.930 ns/day, 12.434 hours/ns, 22.340 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 | 46.726 | 46.726 | 46.726 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 0.33 Other | | 0.03095 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215540.0 ave 215540 max 215540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215540 Ave neighs/atom = 107.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.473869756475, Press = 2.55059322554786 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8400.2252 -8400.2252 -8482.8847 -8482.8847 319.90096 319.90096 23457.816 23457.816 3824.8356 3824.8356 8000 -8402.6145 -8402.6145 -8483.409 -8483.409 312.68313 312.68313 23455.768 23455.768 3737.8866 3737.8866 Loop time of 46.9982 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.055 hours/ns, 21.277 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.778 | 46.778 | 46.778 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03616 | 0.03616 | 0.03616 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.1712 | 0.1712 | 0.1712 | 0.0 | 0.36 Other | | 0.01309 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215968.0 ave 215968 max 215968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215968 Ave neighs/atom = 107.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.085223672902, Press = -2.63119044293978 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8402.6145 -8402.6145 -8483.409 -8483.409 312.68313 312.68313 23455.768 23455.768 3737.8866 3737.8866 9000 -8403.3757 -8403.3757 -8486.2259 -8486.2259 320.63857 320.63857 23475.393 23475.393 1423.3051 1423.3051 Loop time of 47.1416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.833 ns/day, 13.095 hours/ns, 21.213 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 | 46.925 | 46.925 | 46.925 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055965 | 0.055965 | 0.055965 | 0.0 | 0.12 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.32 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216926.0 ave 216926 max 216926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216926 Ave neighs/atom = 108.46300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526621473745, Press = 11.4518450204185 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8421.5643 -8421.5643 -8492.8733 -8492.8733 275.97313 275.97313 23468.141 23468.141 -251.24942 -251.24942 10000 -8424.3293 -8424.3293 -8492.8486 -8492.8486 265.1768 265.1768 23457.483 23457.483 359.21511 359.21511 Loop time of 49.1308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.647 hours/ns, 20.354 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.894 | 48.894 | 48.894 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075705 | 0.075705 | 0.075705 | 0.0 | 0.15 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 0.26 Other | | 0.03109 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216782.0 ave 216782 max 216782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216782 Ave neighs/atom = 108.39100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457320276017, Press = -3.65892605641271 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8424.3293 -8424.3293 -8492.8486 -8492.8486 265.1768 265.1768 23457.483 23457.483 359.21511 359.21511 11000 -8420.9399 -8420.9399 -8490.9941 -8490.9941 271.11691 271.11691 23456.173 23456.173 1179.0649 1179.0649 Loop time of 48.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.789 ns/day, 13.415 hours/ns, 20.706 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.008 | 48.008 | 48.008 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086442 | 0.086442 | 0.086442 | 0.0 | 0.18 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.18989 | 0.18989 | 0.18989 | 0.0 | 0.39 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216702.0 ave 216702 max 216702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216702 Ave neighs/atom = 108.35100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.574197063098, Press = 4.82522512589986 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8388.6387 -8388.6387 -8478.3243 -8478.3243 347.09243 347.09243 23533.401 23533.401 -410.44105 -410.44105 12000 -8392.3099 -8392.3099 -8478.2605 -8478.2605 332.63739 332.63739 23490.68 23490.68 2451.4054 2451.4054 Loop time of 42.9919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.010 ns/day, 11.942 hours/ns, 23.260 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.776 | 42.776 | 42.776 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.37 Other | | 0.03082 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214572.0 ave 214572 max 214572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214572 Ave neighs/atom = 107.28600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.335908014665, Press = 15.4709864558852 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8392.3099 -8392.3099 -8478.2605 -8478.2605 332.63739 332.63739 23490.68 23490.68 2451.4054 2451.4054 13000 -8391.5775 -8391.5775 -8478.6912 -8478.6912 337.13918 337.13918 23474.995 23474.995 3614.7226 3614.7226 Loop time of 41.9323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.648 hours/ns, 23.848 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.725 | 41.725 | 41.725 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045567 | 0.045567 | 0.045567 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.29 Other | | 0.04114 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214994.0 ave 214994 max 214994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214994 Ave neighs/atom = 107.49700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78866906535, Press = -2.22844064104358 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8391.5775 -8391.5775 -8478.6912 -8478.6912 337.13918 337.13918 23474.995 23474.995 3614.7226 3614.7226 14000 -8392.319 -8392.319 -8478.2587 -8478.2587 332.5957 332.5957 23529.141 23529.141 -383.78398 -383.78398 Loop time of 38.8374 on 1 procs for 1000 steps with 2000 atoms Performance: 2.225 ns/day, 10.788 hours/ns, 25.748 timesteps/s 72.2% C.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 | 38.911 | 38.911 | 38.911 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026242 | 0.026242 | 0.026242 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.089904 | 0.089904 | 0.089904 | 0.0 | 0.23 Other | | 0.01111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216904.0 ave 216904 max 216904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216904 Ave neighs/atom = 108.45200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.885869733281, Press = 1.24013079956726 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8421.8309 -8421.8309 -8492.8859 -8492.8859 274.99056 274.99056 23494.323 23494.323 -2194.5473 -2194.5473 15000 -8424.1717 -8424.1717 -8494.6197 -8494.6197 272.64116 272.64116 23452.268 23452.268 488.64583 488.64583 Loop time of 39.6349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.180 ns/day, 11.010 hours/ns, 25.230 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.448 | 39.448 | 39.448 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025858 | 0.025858 | 0.025858 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.38 Other | | 0.01108 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216196.0 ave 216196 max 216196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216196 Ave neighs/atom = 108.09800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.772010629942, Press = 0.421897336283586 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8424.1717 -8424.1717 -8494.6197 -8494.6197 272.64116 272.64116 23452.268 23452.268 488.64583 488.64583 16000 -8422.0618 -8422.0618 -8492.8805 -8492.8805 274.07565 274.07565 23458.063 23458.063 505.37909 505.37909 Loop time of 42.1926 on 1 procs for 1000 steps with 2000 atoms Performance: 2.048 ns/day, 11.720 hours/ns, 23.701 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.966 | 41.966 | 41.966 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025839 | 0.025839 | 0.025839 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18953 | 0.18953 | 0.18953 | 0.0 | 0.45 Other | | 0.03104 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214366.0 ave 214366 max 214366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214366 Ave neighs/atom = 107.18300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.372200475168, Press = 6.04422841061104 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8390.1928 -8390.1928 -8479.011 -8479.011 343.73552 343.73552 23543.032 23543.032 -1340.7364 -1340.7364 17000 -8394.5612 -8394.5612 -8478.826 -8478.826 326.11363 326.11363 23490.852 23490.852 2369.3452 2369.3452 Loop time of 41.1544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.099 ns/day, 11.432 hours/ns, 24.299 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.988 | 40.988 | 40.988 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 0.06 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.12976 | 0.12976 | 0.12976 | 0.0 | 0.32 Other | | 0.01087 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214678.0 ave 214678 max 214678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214678 Ave neighs/atom = 107.33900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671676391178, Press = 5.56057278727177 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8394.5612 -8394.5612 -8478.826 -8478.826 326.11363 326.11363 23490.852 23490.852 2369.3452 2369.3452 18000 -8392.5037 -8392.5037 -8479.3086 -8479.3086 335.94376 335.94376 23457.678 23457.678 4835.8233 4835.8233 Loop time of 41.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.073 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.333 | 41.333 | 41.333 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03698 | 0.03698 | 0.03698 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13982 | 0.13982 | 0.13982 | 0.0 | 0.34 Other | | 0.03115 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215042.0 ave 215042 max 215042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215042 Ave neighs/atom = 107.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.662336056532, Press = -1.9267616552734 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8392.5037 -8392.5037 -8479.3086 -8479.3086 335.94376 335.94376 23457.678 23457.678 4835.8233 4835.8233 19000 -8397.0085 -8397.0085 -8481.4816 -8481.4816 326.91975 326.91975 23514.479 23514.479 -176.08763 -176.08763 Loop time of 41.2283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.452 hours/ns, 24.255 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.061 | 41.061 | 41.061 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.32 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215416.0 ave 215416 max 215416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215416 Ave neighs/atom = 107.70800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.623004485404, Press = -3.0858968188859 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8397.0085 -8397.0085 -8481.4816 -8481.4816 326.91975 326.91975 23514.479 23514.479 -176.08763 -176.08763 20000 -8391.2818 -8391.2818 -8477.65 -8477.65 334.25373 334.25373 23552.785 23552.785 -1986.8028 -1986.8028 Loop time of 45.5928 on 1 procs for 1000 steps with 2000 atoms Performance: 1.895 ns/day, 12.665 hours/ns, 21.933 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.436 | 45.436 | 45.436 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045959 | 0.045959 | 0.045959 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.098752 | 0.098752 | 0.098752 | 0.0 | 0.22 Other | | 0.01217 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214962.0 ave 214962 max 214962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214962 Ave neighs/atom = 107.48100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.492055995689, Press = 1.56286635337128 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8391.2818 -8391.2818 -8477.65 -8477.65 334.25373 334.25373 23552.785 23552.785 -1986.8028 -1986.8028 21000 -8393.9755 -8393.9755 -8479.952 -8479.952 332.73813 332.73813 23531.921 23531.921 -1096.0591 -1096.0591 Loop time of 40.5846 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.274 hours/ns, 24.640 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.413 | 40.413 | 40.413 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025526 | 0.025526 | 0.025526 | 0.0 | 0.06 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.13463 | 0.13463 | 0.13463 | 0.0 | 0.33 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214224.0 ave 214224 max 214224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214224 Ave neighs/atom = 107.11200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.348301001091, Press = 5.40042010942007 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8393.9755 -8393.9755 -8479.952 -8479.952 332.73813 332.73813 23531.921 23531.921 -1096.0591 -1096.0591 22000 -8393.6738 -8393.6738 -8478.8109 -8478.8109 329.48967 329.48967 23514.87 23514.87 635.12399 635.12399 Loop time of 38.7947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.776 hours/ns, 25.777 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 | 38.607 | 38.607 | 38.607 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045611 | 0.045611 | 0.045611 | 0.0 | 0.12 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.11127 | 0.11127 | 0.11127 | 0.0 | 0.29 Other | | 0.03081 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214510.0 ave 214510 max 214510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214510 Ave neighs/atom = 107.25500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.438012314045, Press = 4.06283402947805 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8393.6738 -8393.6738 -8478.8109 -8478.8109 329.48967 329.48967 23514.87 23514.87 635.12399 635.12399 23000 -8390.5703 -8390.5703 -8477.8665 -8477.8665 337.84547 337.84547 23494.353 23494.353 2500.1953 2500.1953 Loop time of 39.4071 on 1 procs for 1000 steps with 2000 atoms Performance: 2.192 ns/day, 10.946 hours/ns, 25.376 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.24 | 39.24 | 39.24 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.33 Other | | 0.01111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214876.0 ave 214876 max 214876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214876 Ave neighs/atom = 107.43800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.402264610334, Press = 2.59811145095333 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8390.5703 -8390.5703 -8477.8665 -8477.8665 337.84547 337.84547 23494.353 23494.353 2500.1953 2500.1953 24000 -8396.0426 -8396.0426 -8480.8569 -8480.8569 328.24024 328.24024 23489.477 23489.477 1958.526 1958.526 Loop time of 41.1788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.439 hours/ns, 24.284 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.984 | 40.984 | 40.984 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033808 | 0.033808 | 0.033808 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.36 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214942.0 ave 214942 max 214942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214942 Ave neighs/atom = 107.47100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.331564258424, Press = -1.8688202089352 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8396.0426 -8396.0426 -8480.8569 -8480.8569 328.24024 328.24024 23489.477 23489.477 1958.526 1958.526 25000 -8391.1238 -8391.1238 -8478.1777 -8478.1777 336.9074 336.9074 23551.824 23551.824 -1933.7852 -1933.7852 Loop time of 38.2945 on 1 procs for 1000 steps with 2000 atoms Performance: 2.256 ns/day, 10.637 hours/ns, 26.113 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.128 | 38.128 | 38.128 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.34 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215162.0 ave 215162 max 215162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215162 Ave neighs/atom = 107.58100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.33322426176, Press = -2.716150652223 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8391.1238 -8391.1238 -8478.1777 -8478.1777 336.9074 336.9074 23551.824 23551.824 -1933.7852 -1933.7852 26000 -8390.3509 -8390.3509 -8475.6158 -8475.6158 329.98411 329.98411 23557.512 23557.512 -1803.3318 -1803.3318 Loop time of 40.6525 on 1 procs for 1000 steps with 2000 atoms Performance: 2.125 ns/day, 11.292 hours/ns, 24.599 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.386 | 40.386 | 40.386 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.26 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.37 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214514.0 ave 214514 max 214514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214514 Ave neighs/atom = 107.25700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.301065153608, Press = 2.40197723343952 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8390.3509 -8390.3509 -8475.6158 -8475.6158 329.98411 329.98411 23557.512 23557.512 -1803.3318 -1803.3318 27000 -8394.9433 -8394.9433 -8478.76 -8478.76 324.37922 324.37922 23515.356 23515.356 409.02345 409.02345 Loop time of 40.8765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.114 ns/day, 11.355 hours/ns, 24.464 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.69 | 40.69 | 40.69 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045769 | 0.045769 | 0.045769 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.32 Other | | 0.01093 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213912.0 ave 213912 max 213912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213912 Ave neighs/atom = 106.95600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.246557894056, Press = 2.88187463505517 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8394.9433 -83943017 -8421.3017 -8490.9 -8490.9 269.35274 269.35274 23473.03 23473.03 -139.03653 -139.03653 28000 -8423.1366 -8423.1366 -8494.2163 -8494.2163 275.08567 275.08567 23452.817 23452.817 558.11123 558.11123 Loop time of 36.7564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.351 ns/day, 10.210 hours/ns, 27.206 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.628 | 36.628 | 36.628 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026104 | 0.026104 | 0.026104 | 0.0 | 0.07 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.09114 | 0.09114 | 0.09114 | 0.0 | 0.25 Other | | 0.01115 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216414.0 ave 216414 max 216414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216414 Ave neighs/atom = 108.20700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.005322103951, Press = 2.05054864664216 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8423.1366 -8423.1366 -8494.2163 -8494.2163 275.08567 275.08567 23452.817 23452.817 558.11123 558.11123 29000 -8423.2264 -8423.2264 -8494.3218 -8494.3218 275.14647 275.14647 23487.037 23487.037 -2072.2376 -2072.2376 Loop time of 35.3133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.447 ns/day, 9.809 hours/ns, 28.318 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.186 | 35.186 | 35.186 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 0.07 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.090054 | 0.090054 | 0.090054 | 0.0 | 0.26 Other | | 0.0113 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216730.0 ave 216730 max 216730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216730 Ave neighs/atom = 108.36500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.094279714336, Press = -1.32982366289759 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8423.2264 -8423.2264 -8494.3218 -8494.3218 275.14647 275.14647 23487.037 23487.037 -2072.2376 -2072.2376 30000 -8419.2054 -8419.2054 -8491.9076 -8491.9076 281.36513 281.36513 23436.964 23436.964 2511.6365 2511.6365 Loop time of 35.7255 on 1 procs for 1000 steps with 2000 atoms Performance: 2.418 ns/day, 9.924 hours/ns, 27.991 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total-------------------------------------------------- Pair | 33.266 | 33.266 | 33.266 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 0.08 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.089575 | 0.089575 | 0.089575 | 0.0 | 0.27 Other | | 0.01095 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214768.0 ave 214768 max 214768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214768 Ave neighs/atom = 107.38400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.538674274783, Press = -0.97957474679296 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8390.9479 -8390.9479 -8476.3631 -8476.3631 330.56563 330.56563 23490.905 23490.905 3081.1935 3081.1935 31000 -8390.5163 -8390.5163 -8477.8498 -8477.8498 337.98974 337.98974 23540 23540 -960.26171 -960.26171 Loop time of 32.9183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.625 ns/day, 9.144 hours/ns, 30.378 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.731 | 32.731 | 32.731 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.46 Other | | 0.01091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215038.0 ave 215038 max 215038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215038 Ave neighs/atom = 107.51900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.528198421739, Press = -3.94785995476952 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8390.5163 -8390.5163 -8477.8498 -8477.8498 337.98974 337.98974 23540 23540 -960.26171 -960.26171 32000 -8394.4143 -8394.4143 -8481.0731 -8481.0731 335.37853 335.37853 23562.058 23562.058 -3509.2803 -3509.2803 Loop time of 31.0756 on 1 procs for 1000 steps with 2000 atoms Performance: 2.780 ns/day, 8.632 hours/ns, 32.180 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.923 | 30.923 | 30.923 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 0.08 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.1165 | 0.1165 | 0.1165 | 0.0 | 0.37 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214546.0 ave 214546 max 214546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214546 Ave neighs/atom = 107.27300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.467519541422, Press = 0.490181597307246 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8394.4143 -8394.4143 -8481.0731 -8481.0731 335.37853 335.37853 23562.058 23562.058 -3509.2803 -3509.2803 33000 -8392.2915 -8392.2915 -8478.3845 -8478.3845 333.18889 333.18889 23536.574 23536.574 -1020.3518 -1020.3518 Loop time of 31.7903 on 1 procs for 1000 steps with 2000 atoms Performance: 2.718 ns/day, 8.831 hours/ns, 31.456 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.662 | 31.662 | 31.662 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.091613 | 0.091613 | 0.091613 | 0.0 | 0.29 Other | | 0.01117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214474.0 ave 214474 max 214474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214474 Ave neighs/atom = 107.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.466696558389, Press = 2.41437557913721 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8392.2915 -8392.2915 -8478.3845 -8478.3845 333.18889 333.18889 23536.574 23536.574 -1020.3518 -1020.3518 34000 -8388.8361 -8388.8361 -8476.6799 -8476.6799 339.96458 339.96458 23517.157 23517.157 964.56842 964.56842 Loop time of 31.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 2.743 ns/day, 8.751 hours/ns, 31.743 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.355 | 31.355 | 31.355 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.35 Other | | 0.01099 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214554.0 ave 214554 max 214554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214554 Ave neighs/atom = 107.27700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.502317768317, Press = 2.81670509914871 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8388.8361 -8388.8361 -8476.6799 -8476.6799 339.96458 339.96458 23517.157 23517.157 964.56842 964.56842 35000 -8395.163 -8395.163 -8480.6876 -8480.6876 330.98915 330.98915 23492.204 23492.204 1669.5519 1669.5519 Loop time of 31.9578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.877 hours/ns, 31.291 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.831 | 31.831 | 31.831 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025582 | 0.025582 | 0.025582 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090644 | 0.090644 | 0.090644 | 0.0 | 0.28 Other | | 0.01094 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214440.0 ave 214440 max 214440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214440 Ave neighs/atom = 107.22000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.534888833729, Press = 1.31206474621238 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8395.163 -8395.163 -8480.6876 -8480.6876 330.98915 330.98915 23492.204 23492.204 1669.5519 1669.5519 36000 -8389.5405 -8389.5405 -8477.5686 -8477.5686 340.67751 340.67751 23510.808 23510.808 1197.9035 1197.9035 Loop time of 32.9294 on 1 procs for 1000 steps with 2000 atoms Performance: 2.624 ns/day, 9.147 hours/ns, 30.368 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.803 | 32.803 | 32.803 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.09001 | 0.09001 | 0.09001 | 0.0 | 0.27 Other | | 0.01092 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215112.0 ave 215112 max 215112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215112 Ave neighs/atom = 107.55600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.524466081896, Press = -2.25307366565583 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8389.5405 -8389.5405 -8477.5686 -8477.5686 340.67751 340.67751 23510.808 23510.808 1197.9035 1197.9035 37000 -8392.8156 -8392.8156 -8476.8248 -8476.8248 325.12454 325.12454 23560.955 23560.955 -2549.7101 -2549.7101 Loop time of 32.9857 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.163 hours/ns, 30.316 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.859 | 32.859 | 32.859 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025517 | 0.025517 | 0.025517 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.090038 | 0.090038 | 0.090038 | 0.0 | 0.27 Other | | 0.01102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214632.0 ave 214632 max 214632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214632 Ave neighs/atom = 107.31600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.473519955526, Press = -2.38220580345894 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8392.8156 -8392.8156 -8476.8248 -8476.8248 325.12454 325.12454 23560.955 23560.955 -2549.7101 -2549.7101 38000 -8391.6252 -8391.6252 -8478.0177 -8478.0177 334.34796 334.34796 23572.908 23572.908 -3524.2831 -3524.2831 Loop time of 31.437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.732 hours/ns, 31.810 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.291 | 31.291 | 31.291 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025525 | 0.025525 | 0.025525 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089578 | 0.089578 | 0.089578 | 0.0 | 0.28 Other | | 0.03091 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214100.0 ave 214100 max 214100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214100 Ave neighs/atom = 107.05000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.453507370209, Press = 1.29358006071966 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8391.6252 -8391.6252 -8478.0177 -8478.0177 334.34796 334.34796 23572.908 23572.908 -3524.2831 -3524.2831 39000 -8391.1242 -8391.1242 -8477.6741 -8477.6741 334.95714 334.95714 23532.258 23532.258 -473.72122 -473.72122 Loop time of 30.9493 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.597 hours/ns, 32.311 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.783 | 30.783 | 30.783 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025419 | 0.025419 | 0.025419 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12982 | 0.12982 | 0.12982 | 0.0 | 0.42 Other | | 0.01094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214080.0 ave 214080 max 214080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214080 Ave neighs/atom = 107.04000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.398584251113, Press = 3.2410546706958 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8391.1242 -8391.1242 -8477.6741 -8477.6741 334.95714 334.95714 23532.258 23532.258 -473.72122 -473.72122 40000 -8394.194 -8394.194 -8478.8275 -8478.8275 327.54067 327.54067 23489.285 23489.285 2432.2082 2432.2082 Loop time of 33.2441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.599 ns/day, 9.234 hours/ns, 30.081 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.076 | 33.076 | 33.076 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 0.39 Other | | 0.01128 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214330.0 ave 214330 max 214330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214330 Ave neighs/atom = 107.16500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.40024638428, Press = 1.62241999014175 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8394.194 -8394.194 -8478.8275 -8478.8275 327.54067 327.54067 23489.285 23489.285 2432.2082 2432.2082 41000 -8391.7511 -8391.7511 -8476.8596 -8476.8596 329.37901 329.37901 23510.644 23510.644 1385.3105 1385.3105 Loop time of 33.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 2.586 ns/day, 9.281 hours/ns, 29.929 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.24 | 33.24 | 33.24 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.13398 | 0.13398 | 0.13398 | 0.0 | 0.40 Other | | 0.01165 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215030.0 ave 215030 max 215030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215030 Ave neighs/atom = 107.51500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.504218422919, Press = 0.511068382947687 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8391.7511 -8391.7511 -8476.8596 -8476.8596 329.37901 329.37901 23510.644 23510.644 1385.3105 1385.3105 42000 -8389.7596 -8389.7596 -8477.3011 -8477.3011 338.79482 338.79482 23529.907 23529.907 -241.98503 -241.98503 Loop time of 33.2314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.231 hours/ns, 30.092 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.082 | 33.082 | 33.082 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.34 Other | | 0.01118 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214718.0 ave 214718 max 214718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214718 Ave neighs/atom = 107.35900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.54382443323, Press = 0.961791003159713 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8389.7596 -8389.7596 -8477.3011 -8477.3011 338.79482 338.79482 23529.907 23529.907 -241.98503 -241.98503 43000 -8393.3424 -8393.3424 -8479.7634 -8479.7634 334.45841 334.45841 23527.704 23527.704 -443.07064 -443.07064 Loop time of 32.4156 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.004 hours/ns, 30.849 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.217 | 32.217 | 32.217 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065863 | 0.065863 | 0.065863 | 0.0 | 0.20 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.34 Other | | 0.02182 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214430.0 ave 214430 max 214430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214430 Ave neighs/atom = 107.21500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.645855857171, Press = 0.629086872309785 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8393.3424 -8393.3424 -8479.7634 -8479.7634 334.45841 334.45841 23527.704 23527.704 -443.07064 -443.07064 44000 -8389.4367 -8389.4367 -8475.9951 -8475.9951 334.98973 334.98973 23537.893 23537.893 -564.39097 -564.39097 Loop time of 33.4695 on 1 procs for 1000 steps with 2000 atoms Performance: 2.581 ns/day, 9.297 hours/ns, 29.878 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.341 | 33.341 | 33.341 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 0.08 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.092443 | 0.092443 | 0.092443 | 0.0 | 0.28 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214906.0 ave 214906 max 214906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214906 Ave neighs/atom = 107.45300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.690145283058, Press = 0.334124246906711 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8389.4367 -8389.4367 -8475.9951 -8475.9951 334.98973 334.98973 23537.893 23537.893 -564.39097 -564.39097 45000 -8392.7544 -8392.7544 -8480.0069 -8480.0069 337.67604 337.67604 23525.592 23525.592 -407.50839 -407.50839 Loop time of 32.6262 on 1 procs for 1000 steps with 2000 atoms Performance: 2.648 ns/day, 9.063 hours/ns, 30.650 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.48 | 32.48 | 32.48 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.34 Other | | 0.011 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214236.0 ave 214236 max 214236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214236 Ave neighs/atom = 107.11800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.747786947873, Press = 0.760264056159193 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8392.7544 -8392.7544 -8480.0069 -8480.0069 337.67604 337.67604 23525.592 23525.592 -407.50839 -407.50839 46000 -8392.103 -8392.103 -8478.9725 -8478.9725 336.19403 336.19403 23525.119 23525.119 -266.12929 -266.12929 Loop time of 32.7355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.639 ns/day, 9.093 hours/ns, 30.548 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.587 | 32.587 | 32.587 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 0.08 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.090918 | 0.090918 | 0.090918 | 0.0 | 0.28 Other | | 0.03096 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214756.0 ave 214756 max 214756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214756 Ave neighs/atom = 107.37800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83986964379, Press = -0.122702541159671 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8392.103 -8392.103 -8478.9725 -8478.9725 336.19403 336.19403 23525.119 23525.119 -266.12929 -266.12929 47000 -8390.1381 -8390.1381 -8477.6343 -8477.6343 338.61928 338.61928 23576.946 23576.946 -3654.0841 -3654.0841 Loop time of 32.6111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.059 hours/ns, 30.664 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.459 | 32.459 | 32.459 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11411 | 0.11411 | 0.11411 | 0.0 | 0.35 Other | | 0.01195 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214568.0 ave 214568 max 214568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214568 Ave neighs/atom = 107.28400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859686156885, Press = 0.294554090639245 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8390.1381 -8390.1381 -8477.6343 -8477.6343 338.61928 338.61928 23576.946 23576.946 -3654.0841 -3654.0841 48000 -8390.0926 -8390.0926 -8477.8923 -8477.8923 339.79419 339.79419 23560.418 23560.418 -2617.922 -2617.922 Loop time of 31.7141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.724 ns/day, 8.809 hours/ns, 31.532 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.567 | 31.567 | 31.567 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.35 Other | | 0.01106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214220.0 ave 214220 max 214220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214220 Ave neighs/atom = 107.11000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888631395301, Press = 2.31321439161652 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8390.0926 -8390.0926 -8477.8923 -8477.8923 339.79419 339.79419 23560.418 23560.418 -2617.922 -2617.922 49000 -8395.9301 -8395.9301 -8479.4264 -8479.4264 323.13932 323.13932 23506.313 23506.313 971.92771 971.92771 Loop time of 31.6696 on 1 procs for 1000 steps with 2000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.576 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.543 | 31.543 | 31.543 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 0.08 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.090157 | 0.090157 | 0.090157 | 0.0 | 0.28 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214150.0 ave 214150 max 214150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214150 Ave neighs/atom = 107.07500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83982474117, Press = 1.87230125195197 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8395.9301 -8395.9301 -8479.4264 -8479.4264 323.13932 323.13932 23506.313 23506.313 971.92771 971.92771 50000 -8394.2663 -8394.2663 -8479.348 -8479.348 329.27482 329.27482 23508.601 23508.601 729.43595 729.43595 Loop time of 34.0765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.535 ns/day, 9.466 hours/ns, 29.346 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.895 | 33.895 | 33.895 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040966 | 0.040966 | 0.040966 | 0.0 | 0.12 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.32 Other | | 0.03091 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214880.0 ave 214880 max 214880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214880 Ave neighs/atom = 107.44000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838042512869, Press = 0.852702134788486 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8394.2663 -8394.2663 -8479.348 -8479.348 329.27482 329.27482 23508.601 23508.601 729.43595 729.43595 51000 -8388.3932 -8388.3932 -8476.7492 -8476.7492 341.94697 341.94697 23529.143 23529.143 347.44957 347.44957 Loop time of 33.0456 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.179 hours/ns, 30.261 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.897 | 32.897 | 32.897 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.34 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214660.0 ave 214660 max 214660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214660 Ave neighs/atom = 107.33000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900947584012, Press = 0.129393904745982 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8388.3932 -8388.3932 -8476.7492 -8476.7492 341.94697 341.94697 23529.143 23529.143 347.44957 347.44957 52000 -8392.5609 -8392.5609 -8478.9998 -8478.9998 334.52739 334.52739 23525.883 23525.883 -266.60392 -266.60392 Loop time of 34.569 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.602 hours/ns, 28.928 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.421 | 34.421 | 34.421 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046439 | 0.046439 | 0.046439 | 0.0 | 0.13 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090401 | 0.090401 | 0.090401 | 0.0 | 0.26 Other | | 0.01103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214486.0 ave 214486 max 214486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214486 Ave neighs/atom = 107.24300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947220553586, Press = 0.206325470835348 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8392.5609 -8392.5609 -8478.9998 -8478.9998 334.52739 334.52739 23525.883 23525.883 -266.60392 -266.60392 53000 -8395.2209 -8395.2209 -8480.4299 -8480.4299 329.76752 329.76752 23517.941 23517.941 -71.461179 -71.461179 Loop time of 30.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 2.821 ns/day, 8.509 hours/ns, 32.647 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.504 | 30.504 | 30.504 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 0.08 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.090118 | 0.090118 | 0.090118 | 0.0 | 0.29 Other | | 0.0111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214682.0 ave 214682 max 214682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214682 Ave neighs/atom = 107.34100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.968410720788, Press = 0.495076295839931 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8395.2209 -8395.2209 -8480.4299 -8480.4299 329.76752 329.76752 23517.941 23517.941 -71.461179 -71.461179 54000 -8389.9594 -8389.9594 -8477.5282 -8477.5282 338.90042 338.90042 23524.453 23524.453 217.1676 217.1676 Loop time of 29.2971 on 1 procs for 1000 steps with 2000 atoms Performance: 2.949 ns/day, 8.138 hours/ns, 34.133 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.169 | 29.169 | 29.169 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025663 | 0.025663 | 0.025663 | 0.0 | 0.09 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.091095 | 0.091095 | 0.091095 | 0.0 | 0.31 Other | | 0.01097 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214824.0 ave 214824 max 214824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214824 Ave neighs/atom = 107.41200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981714835712, Press = 0.443128063224107 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8389.9594 -8389.9594 -8477.5282 -8477.5282 338.90042 338.90042 23524.453 23524.453 217.1676 217.1676 55000 -8391.592 -8391.592 -8478.913 -8478.913 337.94126 337.94126 23529.928 23529.928 -384.44726 -384.44726 Loop time of 30.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.599 hours/ns, 32.303 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.81 | 30.81 | 30.81 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025945 | 0.025945 | 0.025945 | 0.0 | 0.08 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.11005 | 0.11005 | 0.11005 | 0.0 | 0.36 Other | | 0.01096 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histog000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215642.0 ave 215642 max 215642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215642 Ave neighs/atom = 107.82100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402542304821, Press = 0.212124307858542 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8412.814 -8412.814 -8488.3956 -8488.3956 292.50897 292.50897 23499.967 23499.967 -1219.9869 -1219.9869 56000 -8412.3901 -8412.3901 -8489.969 -8489.969 300.23865 300.23865 23482.212 23482.212 24.187845 24.187845 Loop time of 28.0275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.083 ns/day, 7.785 hours/ns, 35.679 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.901 | 27.901 | 27.901 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.089496 | 0.089496 | 0.089496 | 0.0 | 0.32 Other | | 0.01106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215808.0 ave 215808 max 215808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215808 Ave neighs/atom = 107.90400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397742422243, Press = -0.11785349207523 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8412.3901 -8412.3901 -8489.969 -8489.969 300.23865 300.23865 23482.212 23482.212 24.187845 24.187845 57000 -8411.9855 -8411.9855 -8486.9152 -8486.9152 289.98557 289.98557 23482.153 23482.153 518.43976 518.43976 Loop time of 27.7369 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.053 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.611 | 27.611 | 27.611 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02601 | 0.02601 | 0.02601 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089199 | 0.089199 | 0.089199 | 0.0 | 0.32 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216380.0 ave 216380 max 216380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216380 Ave neighs/atom = 108.19000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.356180600072, Press = 0.0378799944241375 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8411.9855 -8411.9855 -8486.9152 -8486.9152 289.98557 289.98557 23482.153 23482.153 518.43976 518.43976 58000 -8415.5044 -8415.5044 -8490.163 -8490.163 288.93657 288.93657 23464.433 23464.433 924.47708 924.47708 Loop time of 27.6581 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.683 hours/ns, 36.156 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.532 | 27.532 | 27.532 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089136 | 0.089136 | 0.089136 | 0.0 | 0.32 Other | | 0.01087 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215932.0 ave 215932 max 215932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215932 Ave neighs/atom = 107.96600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.319265851786, Press = 0.750608787213887 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8415.5044 -8415.5044 -8490.163 -8490.163 288.93657 288.93657 23464.433 23464.433 924.47708 924.47708 59000 -8410.4159 -8410.4159 -8487.4913 -8487.4913 298.28987 298.28987 23494.455 23494.455 -543.80377 -543.80377 Loop time of 27.7285 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.064 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.602 | 27.602 | 27.602 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.09 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.089172 | 0.089172 | 0.089172 | 0.0 | 0.32 Other | | 0.01086 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216416.0 ave 216416 max 216416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216416 Ave neighs/atom = 108.20800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277779966972, Press = 1.94964546220057 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8410.4159 -8410.4159 -8487.4913 -8487.4913 298.28987 298.28987 23494.455 23494.455 -543.80377 -543.80377 60000 -8413.6048 -8413.6048 -8488.2995 -8488.2995 289.07599 289.07599 23525.424 23525.424 -3101.6309 -3101.6309 Loop time of 27.726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.067 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.6 | 27.6 | 27.6 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025919 | 0.025919 | 0.025919 | 0.0 | 0.09 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.089079 | 0.089079 | 0.089079 | 0.0 | 0.32 Other | | 0.01089 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215732.0 ave 215732 max 215732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215732 Ave neighs/atom = 107.86600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.268707583988, Press = 0.732992662842449 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8413.6048 -8413.6048 -8488.2995 -8488.2995 289.07599 289.07599 23525.424 23525.424 -3101.6309 -3101.6309 61000 -8412.8133 -8412.8133 -8487.3909 -8487.3909 288.62315 288.62315 23503.567 23503.567 -1386.8606 -1386.8606 Loop time of 27.9967 on 1 procs for 1000 steps with 2000 atoms Performance: 3.086 ns/day, 7.777 hours/ns, 35.719 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.87 | 27.87 | 27.87 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025932 | 0.025932 | 0.025932 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090008 | 0.090008 | 0.090008 | 0.0 | 0.32 Other | | 0.01095 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215498.0 ave 215498 max 215498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215498 Ave neighs/atom = 107.74900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.253475792284, Press = -0.294009459114948 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8412.8133 -8412.8133 -8487.3909 -8487.3909 288.62315 288.62315 23503.567 23503.567 -1386.8606 -1386.8606 62000 -8414.7673 -8414.7673 -8490.0102 -8490.0102 291.1979 291.1979 23471.641 23471.641 420.16919 420.16919 Loop time of 27.7684 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.713 hours/ns, 36.012 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.639 | 27.639 | 27.639 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025875 | 0.025875 | 0.025875 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.092104 | 0.092104 | 0.092104 | 0.0 | 0.33 Other | | 0.01089 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215460.0 ave 215460 max 215460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215460 Ave neighs/atom = 107.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.204455702337, Press = -0.33739864597353 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8414.7673 -8414.7673 -8490.0102 -8490.0102 291.1979 291.1979 23471.641 23471.641 420.16919 420.16919 63000 -8411.92 -8411.92 -8486.3377 -8486.3377 288.00427 288.00427 23473.161 23473.161 1143.8554 1143.8554 Loop time of 27.7688 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.714 hours/ns, 36.012 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.643 | 27.643 | 27.643 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026025 | 0.026025 | 0.026025 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089321 | 0.089321 | 0.089321 | 0.0 | 0.32 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216196.0 ave 216196 max 216196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216196 Ave neighs/atom = 108.09800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.197731013425, Press = 0.557252557785966 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8411.92 -8411.92 -8486.3377 -8486.3377 288.00427 288.00427 23473.161 23473.161 1143.8554 1143.8554 64000 -8411.8643 -8411.8643 -8486.5889 -8486.5889 289.19198 289.19198 23525.264 23525.264 -2840.0457 -2840.0457 Loop time of 27.8302 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.731 hours/ns, 35.932 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.703 | 27.703 | 27.703 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089988 | 0.089988 | 0.089988 | 0.0 | 0.32 Other | | 0.01087 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215960.0 ave 215960 max 215960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215960 Ave neighs/atom = 107.98000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.162676598244, Press = 1.49798174098338 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8411.8643 -8411.8643 -8486.5889 -8486.5889 289.19198 289.19198 23525.264 23525.264 -2840.0457 -2840.0457 65000 -8415.6835 -8415.6835 -8489.2291 -8489.2291 284.62906 284.62906 23530.288 23530.288 -4001.1285 -4001.1285 Loop time of 27.5777 on 1 procs for 1000 steps with 2000 atoms Performance: 3.133 ns/day, 7.660 hours/ns, 36.261 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.451 | 27.451 | 27.451 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 0.09 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.089503 | 0.089503 | 0.089503 | 0.0 | 0.32 Other | | 0.01085 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215174.0 ave 215174 max 215174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215174 Ave neighs/atom = 107.58700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.129754794934, Press = -0.347324716581521 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8415.6835 -8415.6835 -8489.2291 -8489.2291 284.62906 284.62906 23530.288 23530.288 -4001.1285 -4001.1285 66000 -8413.0432 -8413.0432 -8488.426 -8488.426 291.73925 291.73925 23479.851 23479.851 248.41234 248.41234 Loop time of 27.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.128 ns/day, 7.673 hours/ns, 36.201 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.498 | 27.498 | 27.498 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026107 | 0.026107 | 0.026107 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.089233 | 0.089233 | 0.089233 | 0.0 | 0.32 Other | | 0.01086 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215338.0 ave 215338 max 215338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215338 Ave neighs/atom = 107.66900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.136641022575, Press = -0.637753109334553 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8413.0432 -8413.0432 -8488.426 -8488.426 291.73925 291.73925 23479.851 23479.851 248.41234 248.41234 67000 -8408.1443 -8408.1443 -8484.2439 -8484.2439 294.51341 294.51341 23477.138 23477.138 1587.6745 1587.6745 Loop time of 27.6929 on 1 procs for 1000 steps with 2000 atoms Performance: 3.120 ns/day, 7.692 hours/ns, 36.110 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.567 | 27.567 | 27.567 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025793 | 0.025793 | 0.025793 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.089157 | 0.089157 | 0.089157 | 0.0 | 0.32 Other | | 0.0109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216026.0 ave 216026 max 216026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216026 Ave neighs/atom = 108.01300 Neighbor list builds = 0 Dangerous builds = 0 23484.8925403127 LAMMPS calculation completed