LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.07015 6.07015 6.07015 Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000504971 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 223665.440515879 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 = 20.5961 ghost atom cutoff = 20.5961 binsize = 10.298, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5961 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6770.8841 -6770.8841 -6922.4167 -6922.4167 293.15 293.15 223665.44 223665.44 723.64686 723.64686 1000 -6601.5535 -6601.5535 -6753.5391 -6753.5391 294.02631 294.02631 229301.15 229301.15 -269.67678 -269.67678 Loop time of 116.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.482 hours/ns, 8.552 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.47 | 115.47 | 115.47 | 0.0 | 98.74 Neigh | 0.92393 | 0.92393 | 0.92393 | 0.0 | 0.79 Comm | 0.14574 | 0.14574 | 0.14574 | 0.0 | 0.12 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.31554 | 0.31554 | 0.31554 | 0.0 | 0.27 Other | | 0.08324 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55305e+06 ave 2.55305e+06 max 2.55305e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553050 Ave neighs/atom = 638.263 Neighbor list builds = 6 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6601.5535 -6601.5535 -6753.5391 -6753.5391 294.02631 294.02631 229301.15 229301.15 -269.67678 -269.67678 2000 -6609.2513 -6609.2513 -6763.9159 -6763.9159 299.2092 299.2092 228409.57 228409.57 68.716081 68.716081 Loop time of 114.751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.875 hours/ns, 8.715 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.42 | 113.42 | 113.42 | 0.0 | 98.84 Neigh | 0.82581 | 0.82581 | 0.82581 | 0.0 | 0.72 Comm | 0.14546 | 0.14546 | 0.14546 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31333 | 0.31333 | 0.31333 | 0.0 | 0.27 Other | | 0.04314 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54871e+06 ave 2.54871e+06 max 2.54871e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548710 Ave neighs/atom = 637.178 Neighbor list builds = 6 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6609.2513 -6609.2513 -6763.9159 -6763.9159 299.2092 299.2092 228409.57 228409.57 68.716081 68.716081 3000 -6616.8036 -6616.8036 -6772.3197 -6772.3197 300.85661 300.85661 228606.34 228606.34 -109.71011 -109.71011 Loop time of 91.7238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.479 hours/ns, 10.902 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 | 90.605 | 90.605 | 90.605 | 0.0 | 98.78 Neigh | 0.75438 | 0.75438 | 0.75438 | 0.0 | 0.82 Comm | 0.12618 | 0.12618 | 0.12618 | 0.0 | 0.14 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.17455 | 0.17455 | 0.17455 | 0.0 | 0.19 Other | | 0.06319 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54782e+06 ave 2.54782e+06 max 2.54782e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547816 Ave neighs/atom = 636.954 Neighbor list builds = 6 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6616.8036 -6616.8036 -6772.3197 -6772.3197 300.85661 300.85661 228606.34 228606.34 -109.71011 -109.71011 4000 -6622.5179 -6622.5179 -6768.9688 -6768.9688 283.31915 283.31915 228116.16 228116.16 126.53596 126.53596 Loop time of 87.7781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.383 hours/ns, 11.392 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 | 86.938 | 86.938 | 86.938 | 0.0 | 99.04 Neigh | 0.48779 | 0.48779 | 0.48779 | 0.0 | 0.56 Comm | 0.11537 | 0.11537 | 0.11537 | 0.0 | 0.13 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19366 | 0.19366 | 0.19366 | 0.0 | 0.22 Other | | 0.04336 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55398e+06 ave 2.55398e+06 max 2.55398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553980 Ave neighs/atom = 638.495 Neighbor list builds = 6 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) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6622.5179 -6622.5179 -6768.9688 -6768.9688 283.31915 283.31915 228116.16 228116.16 126.53596 126.53596 5000 -6610.9135 -6610.9135 -6763.0766 -6763.0766 294.36985 294.36985 228724.6 228724.6 -82.6525 210.85965 Loop time of 78.6432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.845 hours/ns, 12.716 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.904 | 77.904 | 77.904 | 0.0 | 99.06 Neigh | 0.43155 | 0.43155 | 0.43155 | 0.0 | 0.55 Comm | 0.11064 | 0.11064 | 0.11064 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17401 | 0.17401 | 0.17401 | 0.0 | 0.22 Other | | 0.02283 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54959e+06 ave 2.54959e+06 max 2.54959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549594 Ave neighs/atom = 637.399 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 278.276975682123, Press = 60.6061768414405 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6632.9991 -6632.9991 -6775.1161 -6775.1161 274.93496 274.93496 227778.52 227778.52 210.85965 210.85965 6000 -6638.5379 -6638.5379 -6776.798 -6776.798 267.4736 267.4736 228395.71 228395.71 -147.3111 -147.3111 Loop time of 76.1846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.162 hours/ns, 13.126 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.259 | 75.259 | 75.259 | 0.0 | 98.79 Neigh | 0.54398 | 0.54398 | 0.54398 | 0.0 | 0.71 Comm | 0.085459 | 0.085459 | 0.085459 | 0.0 | 0.11 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23278 | 0.23278 | 0.23278 | 0.0 | 0.31 Other | | 0.06294 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54932e+06 ave 2.54932e+06 max 2.54932e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549316 Ave neighs/atom = 637.329 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 272.393232124522, Press = -0.524442713428688 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6638.5379 -6638.5379 -6776.798 -6776.798 267.4736 267.4736 228395.71 228395.71 -147.3111 -147.3111 7000 -6631.0058 -6631.0058 -6777.4573 -6777.4573 283.32042 283.32042 228238.93 228238.93 -31.168901 -31.168901 Loop time of 96.0129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.670 hours/ns, 10.415 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.936 | 94.936 | 94.936 | 0.0 | 98.88 Neigh | 0.51987 | 0.51987 | 0.51987 | 0.0 | 0.54 Comm | 0.19605 | 0.19605 | 0.19605 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31742 | 0.31742 | 0.31742 | 0.0 | 0.33 Other | | 0.04325 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54668e+06 ave 2.54668e+06 max 2.54668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546680 Ave neighs/atom = 636.67 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.296237173009, Press = -9.36518613750158 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6607.7259 -6607.7259 -6766.2709 -6766.2709 306.71608 306.71608 228903.42 228903.42 -181.42605 -181.42605 8000 -6616.9172 -6616.9172 -6766.8021 -6766.8021 289.96245 289.96245 228267.02 228267.02 83.886578 83.886578 Loop time of 99.3933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.609 hours/ns, 10.061 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 | 98.358 | 98.358 | 98.358 | 0.0 | 98.96 Neigh | 0.75116 | 0.75116 | 0.75116 | 0.0 | 0.76 Comm | 0.085992 | 0.085992 | 0.085992 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17464 | 0.17464 | 0.17464 | 0.0 | 0.18 Other | | 0.02326 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55548e+06 ave 2.55548e+06 max 2.55548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555484 Ave neighs/atom = 638.871 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.326078887065, Press = 1.84259699485791 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6616.9172 -6616.9172 -6766.8021 -6766.8021 289.96245 289.96245 228267.02 228267.02 83.886578 83.886578 9000 -6610.4613 -6610.4613 -6762.577 -6762.577 294.27818 294.27818 228704.14 228704.14 -79.330997 -79.330997 Loop time of 114.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.799 hours/ns, 8.735 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.04 | 113.04 | 113.04 | 0.0 | 98.74 Neigh | 0.97947 | 0.97947 | 0.97947 | 0.0 | 0.86 Comm | 0.16644 | 0.16644 | 0.16644 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25031 | 0.25031 | 0.25031 | 0.0 | 0.22 Other | | 0.04335 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54578e+06 ave 2.54578e+06 max 2.54578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545776 Ave neighs/atom = 636.444 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.573032974413, Press = -3.12680283016353 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6610.4613 -6610.4613 -6762.577 -6762.577 294.27818 294.27818 228704.14 228704.14 -79.330997 -79.330997 10000 -6619.6538 -6619.6538 -6769.4184 -6769.4184 289.72968 289.72968 228238.51 228238.51 67.352048 67.352048 Loop time of 126.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.019 hours/ns, 7.932 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.63 | 124.63 | 124.63 | 0.0 | 98.86 Neigh | 0.92036 | 0.92036 | 0.92036 | 0.0 | 0.73 Comm | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34922 | 0.34922 | 0.34922 | 0.0 | 0.28 Other | | 0.0433 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55259e+06 ave 2.55259e+06 max 2.55259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552592 Ave neighs/atom = 638.148 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.541083369205, Press = 0.136966122636466 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6619.6538 -6619.6538 -6769.4184 -6769.4184 289.72968 289.72968 228238.51 228238.51 67.352048 67.352048 11000 -6620.0041 -6620.0041 -6770.0008 -6770.0008 290.17894 290.17894 228394.6 228394.6 -9.1069486 -9.1069486 Loop time of 146.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.673 hours/ns, 6.830 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.79 | 144.79 | 144.79 | 0.0 | 98.88 Neigh | 0.96226 | 0.96226 | 0.96226 | 0.0 | 0.66 Comm | 0.19606 | 0.19606 | 0.19606 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41351 | 0.41351 | 0.41351 | 0.0 | 0.28 Other | | 0.06416 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54763e+06 ave 2.54763e+06 max 2.54763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547634 Ave neighs/atom = 636.909 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 293.46110761208, Press = -1.77019107236536 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6620.0041 -6620.0041 -6770.0008 -6770.0008 290.17894 290.17894 228394.6 228394.6 -9.1069486 -9.1069486 12000 -6611.8724 -6611.8724 -6764.6739 -6764.6739 295.60501 295.60501 228525.81 228525.81 -3.0542502 -3.0542502 Loop time of 146.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.637 hours/ns, 6.836 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------- Pair | 144.83 | 144.83 | 144.83 | 0.0 | 98.92 Neigh | 0.92454 | 0.92454 | 0.92454 | 0.0 | 0.63 Comm | 0.1852 | 0.1852 | 0.1852 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38058 | 0.38058 | 0.38058 | 0.0 | 0.26 Other | | 0.08464 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55384e+06 ave 2.55384e+06 max 2.55384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553842 Ave neighs/atom = 638.461 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.440385690164, Press = 0.706649451494692 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6631.8219 -6631.8219 -6773.5465 -6773.5465 274.17585 274.17585 228306.06 228306.06 -46.994621 -46.994621 13000 -6631.0081 -6631.0081 -6773.5729 -6773.5729 275.80122 275.80122 228199.51 228199.51 9.7373469 9.7373469 Loop time of 137.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.157 hours/ns, 7.280 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.71 | 135.71 | 135.71 | 0.0 | 98.79 Neigh | 1.0489 | 1.0489 | 1.0489 | 0.0 | 0.76 Comm | 0.18552 | 0.18552 | 0.18552 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39943 | 0.39943 | 0.39943 | 0.0 | 0.29 Other | | 0.02305 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55277e+06 ave 2.55277e+06 max 2.55277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552772 Ave neighs/atom = 638.193 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.307639903171, Press = 1.04018911658872 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6631.0081 -6631.0081 -6773.5729 -6773.5729 275.80122 275.80122 228199.51 228199.51 9.7373469 9.7373469 14000 -6634.3301 -6634.3301 -6775.8587 -6775.8587 273.79672 273.79672 228184.39 228184.39 -11.841165 -11.841165 Loop time of 138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.626 ns/day, 38.333 hours/ns, 7.246 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.59 | 136.59 | 136.59 | 0.0 | 98.98 Neigh | 0.86986 | 0.86986 | 0.86986 | 0.0 | 0.63 Comm | 0.24534 | 0.24534 | 0.24534 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26777 | 0.26777 | 0.26777 | 0.0 | 0.19 Other | | 0.02313 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55235e+06 ave 2.55235e+06 max 2.55235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552350 Ave neighs/atom = 638.087 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.34936514621, Press = 0.686140766385479 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6634.3301 -6634.3301 -6775.8587 -6775.8587 273.79672 273.79672 228184.39 228184.39 -11.841165 -11.841165 15000 -6635.6137 -6635.6137 -6778.2621 -6778.2621 275.96288 275.96288 228166.47 228166.47 -27.416547 -27.416547 Loop time of 135.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.635 ns/day, 37.774 hours/ns, 7.354 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.64 | 134.64 | 134.64 | 0.0 | 99.01 Neigh | 0.83355 | 0.83355 | 0.83355 | 0.0 | 0.61 Comm | 0.16494 | 0.16494 | 0.16494 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27869 | 0.27869 | 0.27869 | 0.0 | 0.20 Other | | 0.06309 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55328e+06 ave 2.55328e+06 max 2.55328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553284 Ave neighs/atom = 638.321 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.244106332904, Press = 0.595644283457026 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6635.6137 -6635.6137 -6778.2621 -6778.2621 275.96288 275.96288 228166.47 228166.47 -27.416547 -27.416547 16000 -6634.8502 -6634.8502 -6777.5877 -6777.5877 276.13534 276.13534 228076.73 228076.73 24.018975 24.018975 Loop time of 137.834 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.287 hours/ns, 7.255 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.49 | 136.49 | 136.49 | 0.0 | 99.03 Neigh | 0.77298 | 0.77298 | 0.77298 | 0.0 | 0.56 Comm | 0.13541 | 0.13541 | 0.13541 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36931 | 0.36931 | 0.36931 | 0.0 | 0.27 Other | | 0.06416 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55255e+06 ave 2.55255e+06 max 2.55255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552552 Ave neighs/atom = 638.138 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.294734975563, Press = 0.558214092498476 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6634.8502 -6634.8502 -6777.5877 -6777.5877 276.13534 276.13534 228076.73 228076.73 24.018975 24.018975 17000 -6635.7619 -6635.7619 -6775.729 -6775.729 270.77585 270.77585 228095.57 228095.57 24.63808 24.63808 Loop time of 130.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.200 hours/ns, 7.673 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.98 | 128.98 | 128.98 | 0.0 | 98.97 Neigh | 0.72201 | 0.72201 | 0.72201 | 0.0 | 0.55 Comm | 0.27591 | 0.27591 | 0.27591 | 0.0 | 0.21 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28115 | 0.28115 | 0.28115 | 0.0 | 0.22 Other | | 0.05704 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55239e+06 ave 2.55239e+06 max 2.55239e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552388 Ave neighs/atom = 638.097 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.279310642063, Press = 0.25772640160035 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6635.7619 -6635.7619 -6775.729 -6775.729 270.77585 270.77585 228095.57 228095.57 24.63808 24.63808 18000 -6637.0645 -6637.0645 -6777.0156 -6777.0156 270.74494 270.74494 228356.21 228356.21 -117.99664 -117.99664 Loop time of 131.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.462 hours/ns, 7.618 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.64 | 129.64 | 129.64 | 0.0 | 98.77 Neigh | 1.0756 | 1.0756 | 1.0756 | 0.0 | 0.82 Comm | 0.20589 | 0.20589 | 0.20589 | 0.0 | 0.16 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31367 | 0.31367 | 0.31367 | 0.0 | 0.24 Other | | 0.02311 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55197e+06 ave 2.55197e+06 max 2.55197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551968 Ave neighs/atom = 637.992 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.298955603878, Press = 0.595780026297273 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6637.0645 -6637.0645 -6777.0156 -6777.0156 270.74494 270.74494 228356.21 228356.21 -117.99664 -117.99664 19000 -6635.0606 -6635.0606 -6777.1477 -6777.1477 274.87711 274.87711 227778.59 227778.59 183.64283 183.64283 Loop time of 134.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.470 hours/ns, 7.413 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.61 | 133.61 | 133.61 | 0.0 | 99.05 Neigh | 0.88216 | 0.88216 | 0.88216 | 0.0 | 0.65 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25777 | 0.25777 | .29858 | 0.29858 | 0.0 | 0.23 Other | | 0.02306 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54691e+06 ave 2.54691e+06 max 2.54691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546906 Ave neighs/atom = 636.726 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.37486365267, Press = 0.0865193066879047 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6591.1612 -6591.1612 -6752.8398 -6752.8398 312.77826 312.77826 228794.86 228794.86 31.057315 31.057315 20000 -6599.2708 -6599.2708 -6755.6337 -6755.6337 302.49475 302.49475 228707.25 228707.25 21.439381 21.439381 Loop time of 132.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.654 ns/day, 36.702 hours/ns, 7.568 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.57 | 130.57 | 130.57 | 0.0 | 98.82 Neigh | 0.9682 | 0.9682 | 0.9682 | 0.0 | 0.73 Comm | 0.24488 | 0.24488 | 0.24488 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30507 | 0.30507 | 0.30507 | 0.0 | 0.23 Other | | 0.04325 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5464e+06 ave 2.5464e+06 max 2.5464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546402 Ave neighs/atom = 636.601 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.379588186069, Press = -0.292563415882464 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6599.2708 -6599.2708 -6755.6337 -6755.6337 302.49475 302.49475 228707.25 228707.25 21.439381 21.439381 21000 -6591.411 -6591.411 -6752.8202 -6752.8202 312.25704 312.25704 228799.46 228799.46 37.267075 37.267075 Loop time of 121.705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.807 hours/ns, 8.217 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.13 | 120.13 | 120.13 | 0.0 | 98.70 Neigh | 0.97422 | 0.97422 | 0.97422 | 0.0 | 0.80 Comm | 0.12621 | 0.12621 | 0.12621 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37478 | 0.37478 | 0.37478 | 0.0 | 0.31 Other | | 0.1037 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.54852e+06 ave 2.54852e+06 max 2.54852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548516 Ave neighs/atom = 637.129 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.282342213828, Press = 0.266084140818978 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory all 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6655.8202 -6655.8202 -6788.765 -6788.765 257.19069 257.19069 227591.71 227591.71 102.14812 102.14812 22000 -6655.5316 -6655.5316 -6787.0582 -6787.0582 254.44714 254.44714 227352.24 227352.24 233.60758 233.60758 Loop time of 110.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.605 hours/ns, 9.076 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.1 | 109.1 | 109.1 | 0.0 | 99.02 Neigh | 0.69329 | 0.69329 | 0.69329 | 0.0 | 0.63 Comm | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25902 | 0.25902 | 0.25902 | 0.0 | 0.24 Other | | 0.02359 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5499e+06 ave 2.5499e+06 max 2.5499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549904 Ave neighs/atom = 637.476 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.420424106299, Press = 0.229828758885031 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6655.5316 -6655.5316 -6787.0582 -6787.0582 254.44714 254.44714 227352.24 227352.24 233.60758 233.60758 23000 -6661.0899 -6661.0899 -6790.0769 -6790.0769 249.53412 249.53412 227784.39 227784.39 -33.950157 -33.950157 Loop time of 110.973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.826 hours/ns, 9.011 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.83 | 109.83 | 109.83 | 0.0 | 98.97 Neigh | 0.52397 | 0.52397 | 0.52397 | 0.0 | 0.47 Comm | 0.14838 | 0.14838 | 0.14838 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42937 | 0.42937 | 0.42937 | 0.0 | 0.39 Other | | 0.04388 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55309e+06 ave 2.55309e+06 max 2.55309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553094 Ave neighs/atom = 638.274 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.355295963203, Press = -4.87413971643868e-05 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6661.0899 -6661.0899 -6790.0769 -6790.0769 249.53412 249.53412 227784.39 227784.39 -33.950157 -33.950157 24000 -6658.0516 -6658.0516 -6787.3348 -6787.3348 250.10726 250.10726 228065.13 228065.13 -145.02954 -145.02954 Loop time of 88.6855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.635 hours/ns, 11.276 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.866 | 87.866 | 87.866 | 0.0 | 99.08 Neigh | 0.45375 | 0.45375 | 0.45375 | 0.0 | 0.51 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23823 | 0.23823 | 0.23823 | 0.0 | 0.27 Other | | 0.02338 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55923e+06 ave 2.55923e+06 max 2.55923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2559228 Ave neighs/atom = 639.807 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.378884006007, Press = 0.4210942507208 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6658.0516 -6658.0516 -6787.3348 -6787.3348 250.10726 250.10726 228065.13 228065.13 -145.02954 -145.02954 25000 -6653.9998 -6653.9998 -6785.8982 -6785.8982 255.16625 255.16625 227834.65 227834.65 1.9104273 1.9104273 Loop time of 87.3604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.267 hours/ns, 11.447 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 | 86.536 | 86.536 | 86.536 | 0.0 | 99.06 Neigh | 0.53811 | 0.53811 | 0.53811 | 0.0 | 0.62 Comm | 0.084366 | 0.084366 | 0.084366 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17819 | 0.17819 | 0.17819 | 0.0 | 0.20 Other | | 0.0235 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.5585e+06 ave 2.5585e+06 max 2.5585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2558496 Ave neighs/atom = 639.624 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.35782718813, Press = 0.684472918120692 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6653.9998 -6653.9998 -6785.8982 -6785.8982 255.16625 255.16625 227834.65 227834.65 1.9104273 1.9104273 26000 -6656.623 -6656.623 -6788.353 -6788.353 254.84061 254.84061 227598.41 227598.41 92.754305 92.754305 Loop time of 84.1927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.387 hours/ns, 11.878 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.16 | 83.16 | 83.16 | 0.0 | 98.77 Neigh | 0.60827 | 0.60827 | 0.60827 | 0.0 | 0.72 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22883 | 0.22883 | 0.22883 | 0.0 | 0.27 Other | | 0.08976 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55385e+06 ave 2.55385e+06 max 2.55385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553852 Ave neighs/atom = 638.463 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.36121870929, Press = 0.435783548533711 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6656.623 -6656.623 -6788.353 -6788.353 254.84061 254.84061 227598.41 227598.41 92.754305 92.754305 27000 -6657.8941 -6657.8941 -6787.7597 -6787.7597 251.23381 251.23381 227502.3 227502.3 140.53202 140.53202 Loop time of 80.387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.330 hours/ns, 12.440 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.576 | 79.576 | 79.576 | 0.0 | 98.99 Neigh | 0.38118 | 0.38118 | 0.38118 | 0.0 | 0.47 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28134 | 0.28134 | 0.28134 | 0.0 | 0.35 Other | | 0.02378 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.55714e+06 ave 2.55714e+06 max 2.55714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2557140 Ave neighs/atom = 639.285 Neighbor list builds = 4 Dangerous builds = 0 227794.300253878 LAMMPS calculation completed