LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.3058 3.3058 3.3058 Created orthogonal box = (0 0 0) to (33.058 33.058 33.058) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000302076 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 36126.8189325202 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 = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16134.588 -16134.588 -16200 -16200 253.15 253.15 36126.819 36126.819 1933.8939 1933.8939 1000 -16075.678 -16075.678 -16137.393 -16137.393 238.84347 238.84347 36160.109 36160.109 38.624838 38.624838 Loop time of 5.50691 on 1 procs for 1000 steps with 2000 atoms Performance: 15.689 ns/day, 1.530 hours/ns, 181.590 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2977 | 5.2977 | 5.2977 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18089 | 0.18089 | 0.18089 | 0.0 | 3.28 Other | | 0.009806 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16075.678 -16075.678 -16137.393 -16137.393 238.84347 238.84347 36160.109 36160.109 38.624838 38.624838 2000 -16072.274 -16072.274 -16139.052 -16139.052 258.43959 258.43959 36180.059 36180.059 -583.45967 -583.45967 Loop time of 6.72014 on 1 procs for 1000 steps with 2000 atoms Performance: 12.857 ns/day, 1.867 hours/ns, 148.806 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4406 | 6.4406 | 6.4406 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078287 | 0.078287 | 0.078287 | 0.0 | 1.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19115 | 0.19115 | 0.19115 | 0.0 | 2.84 Other | | 0.01011 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116134 ave 116134 max 116134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116134 Ave neighs/atom = 58.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16042.381 -16042.381 -16124.201 -16124.201 316.64902 316.64902 36152.796 36152.796 369.5248 369.5248 3000 -16044.699 -16044.699 -16125.814 -16125.814 313.92295 313.92295 36137.437 36137.437 992.66534 992.66534 Loop time of 6.30788 on 1 procs for 1000 steps with 2000 atoms Performance: 13.697 ns/day, 1.752 hours/ns, 158.532 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0975 | 6.0975 | 6.0975 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038265 | 0.038265 | 0.038265 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 1.94 Other | | 0.04989 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116214 ave 116214 max 116214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116214 Ave neighs/atom = 58.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16044.699 -16044.699 -16125.814 -16125.814 313.92295 313.92295 36137.437 36137.437 992.66534 992.66534 4000 -16041.38 -16041.38 -16122.229 -16122.229 312.89649 312.89649 36156.128 36156.128 -903.14864 -903.14864 Loop time of 6.25097 on 1 procs for 1000 steps with 2000 atoms Performance: 13.822 ns/day, 1.736 hours/ns, 159.975 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9608 | 5.9608 | 5.9608 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24152 | 0.24152 | 0.24152 | 0.0 | 3.86 Other | | 0.01009 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116236 ave 116236 max 116236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116236 Ave neighs/atom = 58.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16041.38 -16041.38 -16122.229 -16122.229 312.89649 312.89649 36156.128 36156.128 -903.14864 -903.14864 5000 -16045.05 -16045.05 -16124.723 -16124.723 308.34478 308.34478 36151.363 36151.363 365.39432 365.39432 Loop time of 6.61268 on 1 procs for 1000 steps with 2000 atoms Performance: 13.066 ns/day, 1.837 hours/ns, 151.225 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3831 | 6.3831 | 6.3831 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18151 | 0.18151 | 0.18151 | 0.0 | 2.74 Other | | 0.02989 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116264 ave 116264 max 116264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116264 Ave neighs/atom = 58.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 310.022749500964, Press = -111.997800707504 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16045.05 -16045.05 -16124.723 -16124.723 308.34478 308.34478 36151.363 36151.363 365.39432 365.39432 6000 -16040.331 -16040.331 -16121.135 -16121.135 312.72298 312.72298 36084.25 36084.25 4444.584 4444.584 Loop time of 6.43951 on 1 procs for 1000 steps with 2000 atoms Performance: 13.417 ns/day, 1.789 hours/ns, 155.291 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1869 | 6.1869 | 6.1869 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078266 | 0.078266 | 0.078266 | 0.0 | 1.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 1.93 Other | | 0.04988 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116234 ave 116234 max 116234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116234 Ave neighs/atom = 58.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.576545160649, Press = 57.4968147646533 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16040.331 -16040.331 -16121.135 -16121.135 312.72298 312.72298 36084.25 36084.25 4444.584 4444.584 7000 -16042.238 -16042.238 -16123.984 -16123.984 316.36772 316.36772 36194.858 36194.858 -3836.4885 -3836.4885 Loop time of 6.73118 on 1 procs for 1000 steps with 2000 atoms Performance: 12.836 ns/day, 1.870 hours/ns, 148.562 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4391 | 6.4391 | 6.4391 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038096 | 0.038096 | 0.038096 | 0.0 | 0.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22404 | 0.22404 | 0.22404 | 0.0 | 3.33 Other | | 0.02993 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116286 ave 116286 max 116286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116286 Ave neighs/atom = 58.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.786130214033, Press = 8.09745398448515 Setting up Verl run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16036.675 -16036.675 -16122.23 -16122.23 331.1056 331.1056 36169.813 36169.813 -1948.2894 -1948.2894 8000 -16030.816 -16030.816 -16117.69 -16117.69 336.2116 336.2116 36129.778 36129.778 728.18916 728.18916 Loop time of 6.36494 on 1 procs for 1000 steps with 2000 atoms Performance: 13.574 ns/day, 1.768 hours/ns, 157.111 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0629 | 6.0629 | 6.0629 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048259 | 0.048259 | 0.048259 | 0.0 | 0.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24398 | 0.24398 | 0.24398 | 0.0 | 3.83 Other | | 0.00975 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116264 ave 116264 max 116264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116264 Ave neighs/atom = 58.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.171839540057, Press = -1.88523731096511 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16030.816 -16030.816 -16117.69 -16117.69 336.2116 336.2116 36129.778 36129.778 728.18916 728.18916 9000 -16032.985 -16032.985 -16116.056 -16116.056 321.49308 321.49308 36140.588 36140.588 -496.097 -496.097 Loop time of 6.43622 on 1 procs for 1000 steps with 2000 atoms Performance: 13.424 ns/day, 1.788 hours/ns, 155.371 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3031 | 6.3031 | 6.3031 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018293 | 0.018293 | 0.018293 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.10425 | 0.10425 | 0.10425 | 0.0 | 1.62 Other | | 0.01056 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116344 ave 116344 max 116344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116344 Ave neighs/atom = 58.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.499660500727, Press = -16.5923353846906 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16032.985 -16032.985 -16116.056 -16116.056 321.49308 321.49308 36140.588 36140.588 -496.097 -496.097 10000 -16028.259 -16028.259 -16116.836 -16116.836 342.8037 342.8037 36129.436 36129.436 1081.2971 1081.2971 Loop time of 6.26217 on 1 procs for 1000 steps with 2000 atoms Performance: 13.797 ns/day, 1.739 hours/ns, 159.689 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9892 | 5.9892 | 5.9892 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20549 | 0.20549 | 0.20549 | 0.0 | 3.28 Other | | 0.0496 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116286 ave 116286 max 116286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116286 Ave neighs/atom = 58.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945594601203, Press = -4.89491062617149 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16028.259 -16028.259 -16116.836 -16116.836 342.8037 342.8037 36129.436 36129.436 1081.2971 1081.2971 11000 -16032.192 -16032.192 -16119.565 -16119.565 338.14414 338.14414 36158.943 36158.943 -757.082 -757.082 Loop time of 5.99269 on 1 procs for 1000 steps with 2000 atoms Performance: 14.418 ns/day, 1.665 hours/ns, 166.870 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7795 | 5.7795 | 5.7795 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038039 | 0.038039 | 0.038039 | 0.0 | 0.63 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16525 | 0.16525 | 0.16525 | 0.0 | 2.76 Other | | 0.009842 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116318 ave 116318 max 116318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116318 Ave neighs/atom = 58.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.331296356903, Press = 0.784028535981673 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16032.192 -16032.192 -16119.565 -16119.565 338.14414 338.14414 36158.943 36158.943 -757.082 -757.082 12000 -16031.261 -16031.261 -16118.164 -16118.164 336.32473 336.32473 36177.869 36177.869 -3298.2944 -3298.2944 Loop time of 6.37391 on 1 procs for 1000 steps with 2000 atoms Performance: 13.555 ns/day, 1.771 hours/ns, 156.890 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0392 | 6.0392 | 6.0392 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038388 | 0.038388 | 0.038388 | 0.0 | 0.60 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26629 | 0.26629 | 0.26629 | 0.0 | 4.18 Other | | 0.02997 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.764976831806, Press = -6.73636479456219 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16031.261 -16031.261 -16118.164 -16118.164 336.32473 336.32473 36177.869 36177.869 -3298.2944 -3298.2944 13000 -16033.221 -16033.221 -16118.293 -16118.293 329.23529 329.23529 36181.253 36181.253 -2938.77 -2938.77 Loop time of 6.43017 on 1 procs for 1000 steps with 2000 atoms Performance: 13.437 ns/day, 1.786 hours/ns, 155.517 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1777 | 6.1777 | 6.1777 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058225 | 0.058225 | 0.058225 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16437 | 0.16437 | 0.16437 | 0.0 | 2.56 Other | | 0.02988 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116248 ave 116248 max 116248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116248 Ave neighs/atom = 58.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.825560347016, Press = -10.6282802893136 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16033.221 -16033.221 -16118.293 -16118.293 329.23529 329.23529 36181.253 36181.253 -2938.77 -2938.77 14000 -16029.09 -16029.09 -16115.263 -16115.263 333.49872 333.49872 36139.801 36139.801 -106.63005 -106.63005 Loop time of 5.89887 on 1 procs for 1000 steps with 2000 atoms Performance: 14.647 ns/day, 1.639 hours/ns, 169.524 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7076 | 5.7076 | 5.7076 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017856 | 0.017856 | 0.017856 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 2.78 Other | | 0.00967 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116234 ave 116234 max 116234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116234 Ave neighs/atom = 58.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.106941189258, Press = -4.64012766604289 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16029.09 -16029.09 -16115.263 -16115.263 333.49872 333.49872 36139.801 36139.801 -106.63005 -106.63005 15000 -16032.84 -16032.84 -16117.965 -16117.965 329.44152 329.44152 36147.869 36147.869 -592.942 -592.942 Loop time of 5.89086 on 1 procs for 1000 steps with 2000 atoms Performance: 14.667 ns/day, 1.636 hours/ns, 169.755 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6395 | 5.6395 | 5.6395 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038108 | 0.038108 | 0.038108 | 0.0 | 0.65 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.20333 | 0.20333 | 0.20333 | 0.0 | 3.45 Other | | 0.009865 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116284 ave 116284 max 116284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116284 Ave neighs/atom = 58.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.180080015745, Press = -4.80061617938699 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16032.84 -16032.84 -16117.965 -16117.965 329.44152 329.44152 36147.869 36147.869 -592.942 -592.942 16000 -16035.175 -16035.175 -16119.022 -16119.022 324.49808 324.49808 36137.043 36137.043 78.998652 78.998652 Loop time of 5.88524 on 1 procs for 1000 steps with 2000 atoms Performance: 14.681 ns/day, 1.635 hours/ns, 169.917 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6532 | 5.6532 | 5.6532 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037858 | 0.037858 | 0.037858 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1645 | 0.1645 | 0.1645 | 0.0 | 2.80 Other | | 0.02965 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116290 ave 116290 max 116290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116290 Ave neighs/atom = 58.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.284303694989, Press = -5.11594629258241 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16035.175 -16035.175 -16119.022 -16119.022 324.49808 324.49808 36137.043 36137.043 78.998652 78.998652 17000 -16035.778 -16035.778 -16120.053 -16120.053 326.15292 326.15292 36154.104 36154.104 -801.39892 -801.39892 Loop time of 5.89584 on 1 procs for 1000 steps with 2000 atoms Performance: 14.654 ns/day, 1.638 hours/ns, 169.611 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7041 | 5.7041 | 5.7041 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16398 | 0.16398 | 0.16398 | 0.0 | 2.78 Other | | 0.00975 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116252 ave 116252 max 116252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116252 Ave neighs/atom = 58.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.127965935905, Press = -7.89412613705291 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16035.778 -16035.778 -16120.053 -16120.053 326.15292 326.15292 36154.104 36154.104 -801.39892 -801.39892 18000 -16030.273 -16030.273 -16118.266 -16118.266 340.5448 340.5448 36169.482 36169.482 -2220.7969 -2220.7969 Loop time of 6.01748 on 1 procs for 1000 steps with 2000 atoms Performance: 14.358 ns/day, 1.672 hours/ns, 166.182 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6943 | 5.6943 | 5.6943 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078035 | 0.078035 | 0.078035 | 0.0 | 1.30 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.21511 | 0.21511 | 0.21511 | 0.0 | 3.57 Other | | 0.02995 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116288 ave 116288 max 116288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116288 Ave neighs/atom = 58.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.892901036923, Press = -5.84649084939217 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16030.273 -16030.273 -16118.266 -16118.266 340.5448 340.5448 36169.482 36169.482 -2220.7969 -2220.7969 19000 -16034.641 -16034.641 -16119.527 -16119.527 328.51812 328.51812 36138.572 36138.572 449.38312 449.38312 Loop time of 5.87227 on 1 procs for 1000 steps with 2000 atoms Performance: 14.713 ns/day, 1.631 hours/ns, 170.292 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.641 | 5.641 | 5.641 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05799 | 0.05799 | 0.05799 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14344 | 0.14344 | 0.14344 | 0.0 | 2.44 Other | | 0.02985 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116266 ave 116266 max 116266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116266 Ave neighs/atom = 58.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.727689536667, Press = -7.59327315833396 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16034.641 -16034.641 -16119.527 -16119.527 328.51812 328.51812 36138.572 36138.572 449.38312 449.38312 20000 -16033.157 -16033.157 -16117.07 -16117.07 324.75337 324.75337 36114.483 36114.483 2323.3862 2323.3862 Loop time of 5.98467 on 1 procs for 1000 steps with 2000 atoms Performance: 14.437 ns/day, 1.662 hours/ns, 167.093 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7496 | 5.7496 | 5.7496 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1671 | 0.1671 | 0.1671 | 0.0 | 2.79 Other | | 0.04993 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116266 ave 116266 max 116266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116266 Ave neighs/atom = 58.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.645828825808, Press = -3.59264094762512 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16033.157 -16033.157 -16117.07 -16117.07 324.75337 324.75337 36114.483 36114.483 2323.3862 2323.3862 21000 -16032.646 -16032.646 -16116.8 -16116.8 325.68312 325.68312 36160.127 36160.127 -1778.2799 -1778.2799 Loop time of 5.88046 on 1 procs for 1000 steps with 2000 atoms Performance: 14.693 ns/day, 1.633 hours/ns, 170.055 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7298 | 5.7298 | 5.7298 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 0.30 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.10317 | 0.10317 | 0.10317 | 0.0 | 1.75 Other | | 0.02971 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116294 ave 116294 max 116294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116294 Ave neighs/atom = 58.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3660799879, Press = -2.39188692362227 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16032.646 -16032.646 -16116.8 -16116.8 325.68312 325.68312 36160.127 36160.127 -1778.2799 -1778.2799 22000 -16033.617 -16033.617 -16121.545 -16121.545 340.29037 340.29037 36130.855 36130.855 908.57222 908.57222 Loop time of 5.96473 on 1 procs for 1000 steps with 2000 atoms Performance: 14.485 ns/day, 1.657 hours/ns, 167.652 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7718 | 5.7718 | 5.7718 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018119 | 0.018119 | 0.018119 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1249 | 0.1249 | 0.1249 | 0.0 | 2.09 Other | | 0.04992 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116296 ave 116296 max 116296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116296 Ave neighs/atom = 58.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323043243316, Press = -1.96745186840431 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16033.617 -16033.617 -16121.545 -16121.545 340.29037 340.29037 36130.855 36130.855 908.57222 908.57222 23000 -16032.364 -16032.364 -16118.27 -16118.27 332.46815 332.46815 36113.144 36113.144 1741.0816 1741.0816 Loop time of 5.54499 on 1 procs for 1000 steps with 2000 atoms Performance: 15.582 ns/day, 1.540 hours/ns, 180.343 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4147 | 5.4147 | 5.4147 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10281 | 0.10281 | 0.10281 | 0.0 | 1.85 Other | | 0.009733 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116260 ave 116260 max 116260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116260 Ave neighs/atom = 58.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.301651634601, Press = -2.79032674645163 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16032.364 -16032.364 -16118.27 -16118.27 332.46815 332.46815 36113.144 36113.144 1741.0816 1741.0816 24000 -16031.438 -16031.438 -16118.118 -16118.118 335.4574 335.4574 36111.259 36111.259 2662.8936 2662.8936 Loop time of 5.98283 on 1 procs for 1000 steps with 2000 atoms Performance: 14.441 ns/day, 1.662 hours/ns, 167.145 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7307 | 5.7307 | 5.7307 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038255 | 0.038255 | 0.038255 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.184 | 0.184 | 0.184 | 0.0 | 3.08 Other | | 0.02982 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116320 ave 116320 max 116320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116320 Ave neighs/atom = 58.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42127671836, Press = -3.84285397056278 Setting up Verlet ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16042.776 -16042.776 -16123.164 -16123.164 311.11125 311.11125 36217.193 36217.193 -5283.7542 -5283.7542 25000 -16045.254 -16045.254 -16125.029 -16125.029 308.73768 308.73768 36134.784 36134.784 985.48563 985.48563 Loop time of 6.02536 on 1 procs for 1000 steps with 2000 atoms Performance: 14.339 ns/day, 1.674 hours/ns, 165.965 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7921 | 5.7921 | 5.7921 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18503 | 0.18503 | 0.18503 | 0.0 | 3.07 Other | | 0.0099 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116192 ave 116192 max 116192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116192 Ave neighs/atom = 58.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.671965339384, Press = 1.88277754857393 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16045.254 -16045.254 -16125.029 -16125.029 308.73768 308.73768 36134.784 36134.784 985.48563 985.48563 26000 -16045.562 -16045.562 -16125.226 -16125.226 308.31083 308.31083 36180.421 36180.421 -2303.3783 -2303.3783 Loop time of 5.32689 on 1 procs for 1000 steps with 2000 atoms Performance: 16.220 ns/day, 1.480 hours/ns, 187.727 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1349 | 5.1349 | 5.1349 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018178 | 0.018178 | 0.018178 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16421 | 0.16421 | 0.16421 | 0.0 | 3.08 Other | | 0.00961 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.633149777913, Press = 0.596349485894886 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16045.562 -16045.562 -16125.226 -16125.226 308.31083 308.31083 36180.421 36180.421 -2303.3783 -2303.3783 27000 -16042.346 -16042.346 -16122.792 -16122.792 311.33468 311.33468 36154.915 36154.915 -200.28822 -200.28822 Loop time of 5.95648 on 1 procs for 1000 steps with 2000 atoms Performance: 14.505 ns/day, 1.655 hours/ns, 167.884 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6839 | 5.6839 | 5.6839 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058187 | 0.058187 | 0.058187 | 0.0 | 0.98 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16449 | 0.16449 | 0.16449 | 0.0 | 2.76 Other | | 0.0499 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116230 ave 116230 max 116230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116230 Ave neighs/atom = 58.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.477543335898, Press = -0.443802834476289 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16042.346 -16042.346 -16122.792 -16122.792 311.33468 311.33468 36154.915 36154.915 -200.28822 -200.28822 28000 -16044.587 -16044.587 -16123.693 -16123.693 306.14909 306.14909 36148.594 36148.594 141.20255 141.20255 Loop time of 5.95774 on 1 procs for 1000 steps with 2000 atoms Performance: 14.502 ns/day, 1.655 hours/ns, 167.849 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7213 | 5.7213 | 5.7213 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078212 | 0.078212 | 0.078212 | 0.0 | 1.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14461 | 0.14461 | 0.14461 | 0.0 | 2.43 Other | | 0.01355 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116222 ave 116222 max 116222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116222 Ave neighs/atom = 58.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447706732102, Press = 0.127616877918977 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16044.587 -16044.587 -16123.693 -16123.693 306.14909 306.14909 36148.594 36148.594 141.20255 141.20255 29000 -16042.388 -16042.388 -16121.954 -16121.954 307.93084 307.93084 36111.975 36111.975 2577.1076 2577.1076 Loop time of 4.86418 on 1 procs for 1000 steps with 2000 atoms Performance: 17.763 ns/day, 1.351 hours/ns, 205.585 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6713 | 4.6713 | 4.6713 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 3.39 Other | | 0.009647 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1144 ave 116144 max 116144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116144 Ave neighs/atom = 58.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.244969314899, Press = -1.99920181361548 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16069.186 -16069.186 -16137.435 -16137.435 264.13337 264.13337 36213.009 36213.009 -3155.6299 -3155.6299 30000 -16074.895 -16074.895 -16138.303 -16138.303 245.39587 245.39587 36141.501 36141.501 1841.9796 1841.9796 Loop time of 5.30117 on 1 procs for 1000 steps with 2000 atoms Performance: 16.298 ns/day, 1.473 hours/ns, 188.638 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1199 | 5.1199 | 5.1199 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01778 | 0.01778 | 0.01778 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13367 | 0.13367 | 0.13367 | 0.0 | 2.52 Other | | 0.02974 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116100 ave 116100 max 116100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116100 Ave neighs/atom = 58.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.281279029401, Press = -1.5255495671916 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16074.895 -16074.895 -16138.303 -16138.303 245.39587 245.39587 36141.501 36141.501 1841.9796 1841.9796 31000 -16070.579 -16070.579 -16137.619 -16137.619 259.45055 259.45055 36182.261 36182.261 -1583.7964 -1583.7964 Loop time of 5.89115 on 1 procs for 1000 steps with 2000 atoms Performance: 14.666 ns/day, 1.636 hours/ns, 169.746 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6795 | 5.6795 | 5.6795 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16396 | 0.16396 | 0.16396 | 0.0 | 2.78 Other | | 0.02971 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116138 ave 116138 max 116138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116138 Ave neighs/atom = 58.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.265840186953, Press = -1.73446123968658 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16070.579 -16070.579 -16137.619 -16137.619 259.45055 259.45055 36182.261 36182.261 -1583.7964 -1583.7964 32000 -16071.313 -16071.313 -16137.99 -16137.99 258.04683 258.04683 36183.281 36144.005 469.00956 469.00956 Loop time of 4.58941 on 1 procs for 1000 steps with 2000 atoms Performance: 18.826 ns/day, 1.275 hours/ns, 217.893 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3185 | 4.3185 | 4.3185 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078061 | 0.078061 | 0.078061 | 0.0 | 1.70 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16326 | 0.16326 | 0.16326 | 0.0 | 3.56 Other | | 0.02959 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.271329663785, Press = -1.1518728770308 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16043.683 -16043.683 -16124.553 -16124.553 312.9761 312.9761 36144.005 36144.005 469.00956 469.00956 33000 -16041.56 -16041.56 -16122.665 -16122.665 313.88706 313.88706 36114.909 36114.909 2443.9745 2443.9745 Loop time of 5.92389 on 1 procs for 1000 steps with 2000 atoms Performance: 14.585 ns/day, 1.646 hours/ns, 168.808 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7015 | 5.7015 | 5.7015 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037984 | 0.037984 | 0.037984 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17471 | 0.17471 | 0.17471 | 0.0 | 2.95 Other | | 0.009655 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116210 ave 116210 max 116210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116210 Ave neighs/atom = 58.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.236414616394, Press = 0.931544228281583 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16041.56 -16041.56 -16122.665 -16122.665 313.88706 313.88706 36114.909 36114.909 2443.9745 2443.9745 34000 -16044.557 -16044.557 -16124.569 -16124.569 309.65671 309.65671 36197.092 36197.092 -3478.2748 -3478.2748 Loop time of 5.9103 on 1 procs for 1000 steps with 2000 atoms Performance: 14.619 ns/day, 1.642 hours/ns, 169.196 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.628 | 5.628 | 5.628 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058058 | 0.058058 | 0.058058 | 0.0 | 0.98 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21455 | 0.21455 | 0.21455 | 0.0 | 3.63 Other | | 0.00968 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116272 ave 116272 max 116272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116272 Ave neighs/atom = 58.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216953484823, Press = -0.586593527464873 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16044.557 -16044.557 -16124.569 -16124.569 309.65671 309.65671 36197.092 36197.092 -3478.2748 -3478.2748 35000 -16042.595 -16042.595 -16123.35 -16123.35 312.53208 312.53208 36124.064 36124.064 1994.9697 1994.9697 Loop time of 4.31746 on 1 procs for 1000 steps with 2000 atoms Performance: 20.012 ns/day, 1.199 hours/ns, 231.618 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 | 4.0648 | 4.0648 | 4.0648 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07799 | 0.07799 | 0.07799 | 0.0 | 1.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 3.82 Other | | 0.009701 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.253328286176, Press = 1.55590458427402 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16042.595 -16042.595 -16123.35 -16123.35 312.53208 312.53208 36124.064 36124.064 1994.9697 1994.9697 36000 -16041.668 -16041.668 -16121.866 -16121.866 310.37732 310.37732 36130.545 36130.545 907.03705 907.03705 Loop time of 5.88374 on 1 procs for 1000 steps with 2000 atoms Performance: 14.685 ns/day, 1.634 hours/ns, 169.960 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6514 | 5.6514 | 5.6514 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 0.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16454 | 0.16454 | 0.16454 | 0.0 | 2.80 Other | | 0.02974 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116244 ave 116244 max 116244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116244 Ave neighs/atom = 58.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173258829537, Press = 1.5821611325194 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16041.668 -16041.668 -16121.866 -16121.866 310.37732 310.37732 36130.545 36130.545 907.03705 907.03705 37000 -16046.258 -16046.258 -16126.657 -16126.657 311.15506 311.15506 36162.585 36162.585 -684.53985 -684.53985 Loop time of 4.70837 on 1 procs for 1000 steps with 2000 atoms Performance: 18.350 ns/day, 1.308 hours/ns, 212.388 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4535 | 4.4535 | 4.4535 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038079 | 0.038079 | 0.038079 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18715 | 0.18715 | 0.18715 | 0.0 | 3.97 Other | | 0.02964 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116272 ave 116272 max 116272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116272 Ave neighs/atom = 58.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.122400987937, Press = -1.03922881691602 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16046.258 -16046.258 -16126.657 -16126.657 311.15506 311.15506 36162.585 36162.585 -684.53985 -684.53985 38000 -16043.836 -16043.836 -16125.156 -16125.156 314.71752 314.71752 36137.673 36137.673 985.32319 985.32319 Loop time of 5.65201 on 1 procs for 1000 steps with 2000 atoms Performance: 15.287 ns/day, 1.570 hours/ns, 176.928 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4299 | 5.4299 | 5.4299 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017676 | 0.017676 | 0.017676 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19487 | 0.19487 | 0.19487 | 0.0 | 3.45 Other | | 0.009569 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116170 ave 116170 max 116170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116170 Ave neighs/atom = 58.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.137751305948, Press = 1.76863869277813 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16043.836 -16043.836 -16125.156 -16125.156 314.71752 314.71752 36137.673 36137.673 985.32319 985.32319 39000 -16037.076 -16037.076 -16121.003 -16121.003 324.80338 324.80338 36173.777 36173.777 -2611.8549 -2611.8549 Loop time of 5.72635 on 1 procs for 1000 steps with 2000 atoms Performance: 15.088 ns/day, 1.591 hours/ns, 174.631 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5251 | 5.5251 | 5.5251 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17356 | 0.17356 | 0.17356 | 0.0 | 3.03 Other | | 0.009691 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116228 ave 116228 max 116228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116228 Ave neighs/atom = 58.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.186818836217, Press = -0.481376558753976 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16037.076 -16037.076 -16121.003 -16121.003 324.80338 324.80338 36173.777 36173.777 -2611.8549 -2611.8549 40000 -16044.503 -16044.503 -16125.68 -16125.68 314.16501 314.16501 36136.845 36136.845 1229.5822 1229.5822 Loop time of 5.01918 on 1 procs for 1000 steps with 2000 atoms Performance: 17.214 ns/day, 1.394 hours/ns, 199.236 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8177 | 4.8177 | 4.8177 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037818 | 0.037818 | 0.037818 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15385 | 0.15385 | 0.15385 | 0.0 | 3.07 Other | | 0.009791 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116274 ave 116274 max 116274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116274 Ave neighs/atom = 58.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267008623548, Press = 0.682949169028925 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16044.503 -16044.503 -16125.68 -16125.68 314.16501 314.16501 36136.845 36136.845 1229.5822 1229.5822 41000 -16040.813 -16040.813 -16123.182 -16123.182 318.77659 318.77659 36153.522 36153.522 -106.13445 -106.13445 Loop time of 5.48832 on 1 procs for 1000 steps with 2000 atoms Performance: 15.743 ns/day, 1.525 hours/ns, 182.205 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3061 | 5.3061 | 5.3061 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 2.81 Other | | 0.009827 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116214 ave 116214 max 116214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116214 Ave neighs/atom = 58.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.235950811214, Press = -0.22392255782244 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16040.813 -16040.813 -16123.182 -16123.182 318.77659 318.77659 36153.522 36153.522 -106.13445 -106.13445 42000 -16043.554 -16043.554 -16124.106 -16124.106 311.74333 311.74333 36170.699 36170.699 -1563.0167 -1563.0167 Loop time of 3.93272 on 1 procs for 1000 steps with 2000 atoms Performance: 21.970 ns/day, 1.092 hours/ns, 254.277 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8009 | 3.8009 | 3.8009 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10439 | 0.10439 | 0.10439 | 0.0 | 2.65 Other | | 0.009533 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116232 ave 116232 max 116232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116232 Ave neighs/atom = 58.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.220816100385, Press = -0.508871275052419 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16043.554 -16043.554 -16124.106 -16124.106 311.74333 311.74333 36170.699 36170.699 -1563.0167 -1563.0167 43000 -16045.869 -16045.869 -16125.692 -16125.692 308.92192 308.92192 36131.379 36131.379 1353.8668 1353.8668 Loop time of 4.49606 on 1 procs for 1000 steps with 2000 atoms Performance: 19.217 ns/day, 1.249 hours/ns, 222.417 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3251 | 4.3251 | 4.3251 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14371 | 0.14371 | 0.14371 | 0.0 | 3.20 Other | | 0.009554 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116200 ave 116200 max 116200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116200 Ave neighs/atom = 58.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.21696293795, Press = -0.650199374067936 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16045.869 -16045.869 -16125.692 -16125.692 308.92192 308.92192 36131.379 36131.379 1353.8668 1353.8668 44000 -16041.891 -16041.891 -16122.121 -16122.121 310.49952 310.49952 36139.37 36139.37 688.05643 688.05643 Loop time of 5.25288 on 1 procs for 1000 steps with 2000 atoms Performance: 16.448 ns/day, 1.459 hours/ns, 190.372 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1216 | 5.1216 | 5.1216 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10395 | 0.10395 | 0.10395 | 0.0 | 1.98 Other | | 0.009575 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116226 ave 116226 max 116226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116226 Ave neighs/atom = 58.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.205152385146, Press = 1.56034754816857 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16041.891 -16041.891 -16122.121 -16122.121 310.49952 310.49952 36139.37 36139.37 688.05643 688.05643 45000 -16042.99 -16042.99 -16123.975 -16123.975 313.42013 313.42013 36189.874 36189.874 -2821.3303 -2821.3303 Loop time of 5.85772 on 1 procs for 1000 steps with 2000 atoms Performance: 14.750 ns/day, 1.627 hours/ns, 170.715 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6645 | 5.6645 | 5.6645 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038219 | 0.038219 | 0.038219 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14518 | 0.14518 | 0.14518 | 0.0 | 2.48 Other | | 0.00977 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116240 ave 116240 max 116240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116240 Ave neighs/atom = 58.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212699594998, Press = -0.84772611701145 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16042.99 -16042.99 -16123.975 -16123.975 313.42013 313.42013 36189.874 36189.874 -2821.3303 -2821.3303 46000 -16042.096 -16042.096 -16124.824 -16124.824 320.16781 320.16781 36125.623 36125.623 1874.1441 1874.1441 Loop time of 3.40605 on 1 procs for 1000 steps with 2000 atoms Performance: 25.367 ns/day, 0.946 hours/ns, 293.595 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2713 | 3.2713 | 3.2713 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017943 | 0.017943 | 0.017943 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10707 | 0.10707 | 0.10707 | 0.0 | 3.14 Other | | 0.009671 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116max 116236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116236 Ave neighs/atom = 58.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.235485928803, Press = 0.375438887076276 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16053.266 -16053.266 -16130.042 -16130.042 297.13031 297.13031 36122.403 36122.403 2446.2214 2446.2214 47000 -16050.948 -16050.948 -16128.856 -16128.856 301.51059 301.51059 36162.11 36162.11 -418.61459 -418.61459 Loop time of 4.66368 on 1 procs for 1000 steps with 2000 atoms Performance: 18.526 ns/day, 1.295 hours/ns, 214.423 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4774 | 4.4774 | 4.4774 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017994 | 0.017994 | 0.017994 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 3.40 Other | | 0.009808 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116204 ave 116204 max 116204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116204 Ave neighs/atom = 58.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.25873659259, Press = -0.221691732361891 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16050.948 -16050.948 -16128.856 -16128.856 301.51059 301.51059 36162.11 36162.11 -418.61459 -418.61459 48000 -16053.872 -16053.872 -16127.889 -16127.889 286.45071 286.45071 36179.309 36179.309 -1784.6474 -1784.6474 Loop time of 4.05385 on 1 procs for 1000 steps with 2000 atoms Performance: 21.313 ns/day, 1.126 hours/ns, 246.679 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8848 | 3.8848 | 3.8848 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054656 | 0.054656 | 0.054656 | 0.0 | 1.35 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10481 | 0.10481 | 0.10481 | 0.0 | 2.59 Other | | 0.00956 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116194 ave 116194 max 116194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116194 Ave neighs/atom = 58.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.272673179692, Press = 0.642440940612817 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16053.872 -16053.872 -16127.889 -16127.889 286.45071 286.45071 36179.309 36179.309 -1784.6474 -1784.6474 49000 -16053.562 -16053.562 -16129.079 -16129.079 292.2573 292.2573 36114.992 36114.992 36176.24 -2084.9421 -2084.9421 Loop time of 4.45038 on 1 procs for 1000 steps with 2000 atoms Performance: 19.414 ns/day, 1.236 hours/ns, 224.700 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3361 | 4.3361 | 4.3361 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 0.40 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.086618 | 0.086618 | 0.086618 | 0.0 | 1.95 Other | | 0.009652 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116278 ave 116278 max 116278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116278 Ave neighs/atom = 58.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.226470987216, Press = 0.819420367675957 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16043.211 -16043.211 -16122.975 -16122.975 308.69393 308.69393 36176.24 36176.24 -2084.9421 -2084.9421 50000 -16039.294 -16039.294 -16119.989 -16119.989 312.29579 312.29579 36126.061 36126.061 1395.6996 1395.6996 Loop time of 3.98548 on 1 procs for 1000 steps with 2000 atoms Performance: 21.679 ns/day, 1.107 hours/ns, 250.911 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8318 | 3.8318 | 3.8318 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12618 | 0.12618 | 0.12618 | 0.0 | 3.17 Other | | 0.009717 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116252 ave 116252 max 116252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116252 Ave neighs/atom = 58.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.262947049962, Press = -0.350076600427914 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16039.294 -16039.294 -16119.989 -16119.989 312.29579 312.29579 36126.061 36126.061 1395.6996 1395.6996 51000 -16044.857 -16044.857 -16126.527 -16126.527 316.0715 316.0715 36149.288 36149.288 216.90402 216.90402 Loop time of 4.79444 on 1 procs for 1000 steps with 2000 atoms Performance: 18.021 ns/day, 1.332 hours/ns, 208.575 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6221 | 4.6221 | 4.6221 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14491 | 0.14491 | 0.14491 | 0.0 | 3.02 Other | | 0.009553 | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116220 ave 116220 max 116220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116220 Ave neighs/atom = 58.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.278265541159, Press = 0.711200433841946 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16050.673 -16050.673 -16126.634 -16126.634 293.97753 293.97753 36193.69 36193.69 -3203.3356 -3203.3356 52000 -16053.992 -16053.992 -16129.981 -16129.981 294.08512 294.08512 36152.953 36152.953 206.58463 206.58463 Loop time of 5.02997 on 1 procs for 1000 steps with 2000 atoms Performance: 17.177 ns/day, 1.397 hours/ns, 198.808 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8371 | 4.8371 | 4.8371 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037603 | 0.037603 | 0.037603 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14551 | 0.14551 | 0.14551 | 0.0 | 2.89 Other | | 0.009701 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116178 ave 116178 max 116178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116178 Ave neighs/atom = 58.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283432606979, Press = 2.14848900634376 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16053.992 -16053.992 -16129.981 -16129.981 294.08512 294.08512 36152.953 36152.953 206.58463 206.58463 53000 -16051.318 -16051.318 -16129.251 -16129.251 301.61247 301.61247 36145.098 36145.098 874.73776 874.73776 Loop time of 3.9933 on 1 procs for 1000 steps with 2000 atoms Performance: 21.636 ns/day, 1.109 hours/ns, 250.420 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8596 | 3.8596 | 3.8596 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017711 | 0.017711 | 0.017711 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10616 | 0.10616 | 0.10616 | 0.0 | 2.66 Other | | 0.009788 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116150 ave 116150 max 116150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116150 Ave neighs/atom = 58.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.281629924744, Press = 0.866076988860584 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16051.318 -16051.318 -16129.251 -16129.251 301.61247 301.61247 36145.098 36145.098 874.73776 874.73776 54000 -16055.994 -16055.994 -16130.821 -16130.821 289.58963 289.58963 36121.43 36121.43 2731.2717 2731.2717 Loop time of 4.24759 on 1 procs for 1000 steps with 2000 atoms Performance: 20.341 ns/day, 1.180 hours/ns, 235.428 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 | 4.113 | 4.113 | 4.113 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017647 | 0.017647 | 0.017647 | 0.0 | 0.42 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.10728 | 0.10728 | 0.10728 | 0.0 | 2.53 Other | | 0.009564 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116196 ave 116196 max 116196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116196 Ave neighs/atom = 58.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.273952553426, Press = 0.297998641653224 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16055.994 -16055.994 -16130.821 -16130.821 289.58963 289.58963 36121.43 36121.43 2731.2717 2731.2717 55000 -16054.2 -16054.2 -16128.006 -16128.006 285.63812 285.63812 36157.72 36157.72 -453.41318 -453.41318 Loop time of 4.04018 on 1 procs for 1000 steps with 2000 atoms Performance: 21.385 ns/day, 1.122 hours/ns, 247.513 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8868 | 3.8868 | 3.8868 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017461 | 0.017461 | 0.017461 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1264 | 0.1264 | 0.1264 | 0.0 | 3.13 Other | | 0.009506 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116162 ave 116162 max 116162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116162 Ave neighs/atom = 58.081 Neighbor list builds = 0 Dangerous builds = 0 36155.1015271142 LAMMPS calculation completed Potential info: Ta potential Atomic number: 73