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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 0 0) to (36.0735 36.0735 36.0735) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000440121 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 46942.4573939622 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.548 -13998.548 -14139.743 -14139.743 273.15 273.15 46942.457 46942.457 3212.6468 3212.6468 1000 -13848.092 -13848.092 -13991.183 -13991.183 276.81921 276.81921 47403.684 47403.684 -611.77339 -611.77339 Loop time of 100.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.030 hours/ns, 9.910 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 | 100.36 | 100.36 | 100.36 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.34305 | 0.34305 | 0.34305 | 0.0 | 0.34 Other | | 0.06412 | | | 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: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13848.092 -13848.092 -13991.183 -13991.183 276.81921 276.81921 47403.684 47403.684 -611.77339 -611.77339 2000 -13856.973 -13856.973 -13992.78 -13992.78 262.72899 262.72899 47379.931 47379.931 -229.69922 -229.69922 Loop time of 102.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.465 hours/ns, 9.758 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 | 101.95 | 101.95 | 101.95 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21531 | 0.21531 | 0.21531 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24271 | 0.24271 | 0.24271 | 0.0 | 0.24 Other | | 0.06399 | | | 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: 2.51742e+006 ave 2.52115e+06 max 2.52115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2521152 Ave neighs/atom = 630.288 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13877.721 -13877.721 -14002.924 -14002.924 242.21345 242.21345 47302.054 47302.054 1124.58 1124.58 3000 -13876.067 -13876.067 -14008.727 -14008.727 256.63937 256.63937 47332.07 47332.07 78.895779 78.895779 Loop time of 102.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.541 hours/ns, 9.733 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.02 | 102.02 | 102.02 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26406 | 0.26406 | 0.26406 | 0.0 | 0.26 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.38221 | 0.38221 | 0.38221 | 0.0 | 0.37 Other | | 0.08354 | | | 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: 2.52063e+06 ave 2.52063e+06 max 2.52063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2520628 Ave neighs/atom = 630.157 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13876.067 -13876.067 -14008.727 -14008.727 256.63937 256.63937 47332.07 47332.07 78.895779 78.895779 4000 -13874.957 -13874.957 -14007.394 -14007.394 256.20849 256.20849 47347.033 47347.033 -282.90897 -282.90897 Loop time of 101.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.200 hours/ns, 9.850 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.06 | 101.06 | 101.06 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18247 | 0.18247 | 0.18247 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25247 | 0.25247 | 0.25247 | 0.0 | 0.25 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: 2.51823e+06 ave 2.51823e+06 max 2.51823e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518228 Ave neighs/atom = 629.557 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) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13874.957 -13874.957 -14007.394 -14007.394 256.20849 256.20849 47347.033 47347.033 -282.90897 -282.90897 5000 -13877.993 -13877.993 -14008.814 -14008.814 253.0822 253.0822 47356.452 47356.452 -687.65209 -687.65209 Loop time of 96.6779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.855 hours/ns, 10.344 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 | 96.118 | 96.118 | 96.118 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18186 | 0.18186 | 0.18186 | 0.0 | 0.19 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.334 | 0.334 | 0.334 | 0.0 | 0.35 Other | | 0.04358 | | | 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: 2.51746e+06 ave 2.51746e+06 max 2.51746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517464 Ave neighs/atom = 629.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418609649484, Press = -142.274472304598 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13877.993 -13877.993 -14008.814 -14008.814 253.0822 253.0822 47356.452 47356.452 -687.65209 -687.65209 6000 -13873.077 -13873.077 -14004.539 -14004.539 254.32347 254.32347 47391.078 47391.078 -1389.9528 -1389.9528 Loop time of 96.0818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.899 ns/day, 26.689 hours/ns, 10.408 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.599 | 95.599 | 95.599 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15227 | 0.15227 | 0.15227 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29699 | 0.29699 | 0.29699 | 0.0 | 0.31 Other | | 0.03303 | | | 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: 2.51793e+06 ave 2.51793e+06 max 2.51793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517932 Ave neighs/atom = 629.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934650391375, Press = -16.2313485757603 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13873.077 -13873.077 -14004.539 -14004.539 254.32347 254.32347 47391.078 47391.078 -1389.9528 -1389.9528 7000 -13878.583 -13878.583 -14009.905 -14009.905 254.05109 254.05109 47406.876 47406.876 -2193.7387 -2193.7387 Loop time of 112.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.275 hours/ns, 8.882 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.97 | 111.97 | 111.97 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21214 | 0.21214 | 0.21214 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3669 | 0.3669 | 0.3669 | 0.0 | 0.33 Other | | 0.04374 | | | 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: 2.51678e+06 ave 2.51678e+06 max 2.51678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516782 Ave neighs/atom = 629.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047523303483, Press = -1.05544125301692 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13878.583 -13878.583 -14009.905 -14009.905 254.05109 254.05109 47406.876 47406.876 -2193.7387 -2193.7387 8000 -13871.811 -13871.811 -14006.061 -14006.061 259.71606 259.71606 47387.544 47387.544 -1331.2397 -1331.2397 Loop time of 105.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.212 hours/ns, 9.509 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.56 | 104.56 | 104.56 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24199 | 0.24199 | 0.24199 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31726 | 0.31726 | 0.31726 | 0.0 | 0.30 Other | | 0.04344 | | | 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: 2.51504e+06 ave 2.51504e+06 max 2.51504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2515036 Ave neighs/atom = 628.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.174968667793, Press = 7.60950247487531 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13871.811 -13871.811 -14006.061 -14006.061 259.71606 259.71606 47387.544 47387.544 -1331.2397 -1331.2397 9000 -13878.88 -13878.88 -14006.899 -14006.899 247.66288 247.66288 47346.504 47346.504 -348.37535 -348.37535 Loop time of 97.4747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.076 hours/ns, 10.259 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.93 | 96.93 | 96.93 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16391 | 0.16391 | 0.16391 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34715 | 0.34715 | 0.34715 | 0.0 | 0.36 Other | | 0.03394 | | | 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: 2.51686e+06 ave 2.51686e+06 max 2.51686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516864 Ave neighs/atom = 629.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.234255048498, Press = 3.23169603217689 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13878.88 -13878.88 -14006.899 -14006.899 247.66288 247.66288 47346.504 47346.504 -348.37535 -348.37535 10000 -13877.239 -13877.239 -14007.431 -14007.431 251.86655 251.86655 47330.82 47330.82 126.31374 126.31374 Loop time of 94.2726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.187 hours/ns, 10.608 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 | 93.683 | 93.683 | 93.683 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1822 | 0.1822 | 0.1822 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36371 | 0.36371 | 0.36371 | 0.0 | 0.39 Other | | 0.04355 | | | 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: 2.5184e+06 ave 2.5184e+06 max 2.5184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518396 Ave neighs/atom = 629.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.124529611872, Press = 1.4589914362473 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13877.239 -13877.239 -14007.431 -14007.431 251.86655 251.86655 47330.82 47330.82 126.31374 126.31374 11000 -13875.464 -13875.464 -14005.69 -14005.69 251.93074 251.93074 47329.717 47329.717 290.04538 290.04538 Loop time of 90.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.034 hours/ns, 11.096 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.62 | 89.62 | 89.62 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1809 | 0.1809 | 0.1809 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27832 | 0.27832 | 0.27832 | 0.0 | 0.31 Other | | 0.04349 | | | 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: 2.51882e+06 ave 2.51882e+06 max 2.51882e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518816 Ave neighs/atom = 629.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.814553102469, Press = 2.41196836174119 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13875.464 -13875.464 -14005.69 -14005.69 251.93074 251.93074 47329.717 47329.717 290.04538 290.04538 12000 -13877.658 -13877.658 -14005.56 -14005.56 247.43504 247.43504 47306.769 47306.769 928.26775 928.26775 Loop time of 94.6667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.913 ns/day, 26.296 hours/ns, 10.563 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 | 94.183 | 94.183 | 94.183 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10216 | 0.10216 | 0.10216 | 0.0 | 0.11 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29772 | 0.29772 | 0.29772 | 0.0 | 0.31 Other | | 0.08358 | | | 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: 2.51868e+06 ave 2.51868e+06 max 2.51868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518684 Ave neighs/atom = 629.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.775598601661, Press = 2.650297112265 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13877.658 -13877.658 -14005.56 -14005.56 247.43504 247.43504 47306.769 47306.769 928.26775 928.26775 13000 -13876.381 -13876.381 -14008.072 -14008.072 254.76416 254.76416 47289.387 47289.387 1332.1271 1332.1271 Loop time of 103.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.838 ns/day, 28.650 hours/ns, 9.696 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 | 102.36 | 102.36 | 102.36 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20202 | 0.20202 | 0.20202 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.458 | 0.458 | 0.458 | 0.0 | 0.44 Other | | 0.1167 | | | 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: 2.51951e+06 ave 2.51951e+06 max 2.51951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519508 Ave neighs/atom = 629.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807380644876, Press = 0.821731702184757 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13876.381 -13876.381 -14008.072 -14008.072 254.76416 254.76416 47289.387 47289.387 1332.1271 1332.1271 14000 -13876.998 -13876.998 -14008.223 -14008.223 253.8632 253.8632 47279.731 47279.731 1585.4881 1585.4881 Loop time of 99.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.668 hours/ns, 10.040 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.987 | 98.987 | 98.987 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39105 | 0.39105 | 0.39105 | 0.0 | 0.39 Other | | 0.06368 | | | 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: 2.52004e+06 ave 2.52004e+06 max 2.52004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 Total # of neighbors = 2519192 Ave neighs/atom = 629.798 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.395523328113, Press = 1.34311582967583 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13810.154 -13810.154 -13973.449 -13973.449 315.90517 315.90517 47503.421 47503.421 -1885.8855 -1885.8855 15000 -13810.862 -13810.862 -13975.57 -13975.57 318.63852 318.63852 47431.842 47431.842 120.35693 120.35693 Loop time of 97.2338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.009 hours/ns, 10.284 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.618 | 96.618 | 96.618 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22141 | 0.22141 | 0.22141 | 0.0 | 0.23 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.35074 | 0.35074 | 0.35074 | 0.0 | 0.36 Other | | 0.04366 | | | 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: 2.51514e+06 ave 2.51514e+06 max 2.51514e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2515138 Ave neighs/atom = 628.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.508755451424, Press = -5.28118358547399 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13810.862 -13810.862 -13975.57 -13975.57 318.63852 318.63852 47431.842 47431.842 120.35693 120.35693 16000 -13815.891 -13815.891 -13978.26 -13978.26 314.11271 314.11271 47385.101 47385.101 1183.0666 1183.0666 Loop time of 92.9019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.806 hours/ns, 10.764 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.483 | 92.483 | 92.483 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11731 | 0.11731 | 0.11731 | 0.0 | 0.13 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.25812 | 0.25812 | 0.25812 | 0.0 | 0.28 Other | | 0.04345 | | | 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: 2.51755e+06 ave 2.51755e+06 max 2.51755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517550 Ave neighs/atom = 629.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.536651474054, Press = 1.4665420175784 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13815.891 -13815.891 -13978.26 -13978.26 314.11271 314.11271 47385.101 47385.101 1183.0666 1183.0666 17000 -13815.443 -13815.443 -13977.271 -13977.271 313.06733 313.06733 4 47338.35 47338.35 -81.827873 -81.827873 Loop time of 86.7394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.094 hours/ns, 11.529 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.33 | 86.33 | 86.33 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26805 | 0.26805 | 0.26805 | 0.0 | 0.31 Other | | 0.02352 | | | 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: 2.51977e+06 ave 2.51977e+06 max 2.51977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519768 Ave neighs/atom = 629.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.717007586265, Press = -3.19648010280238 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13877.37 -13877.37 -14007.817 -14007.817 252.35739 252.35739 47338.35 47338.35 -81.827873 -81.827873 18000 -13876.283 -13876.283 -14007.091 -14007.091 253.05693 253.05693 47357.526 47357.526 -589.45501 -589.45501 Loop time of 89.8893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.969 hours/ns, 11.125 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.436 | 89.436 | 89.436 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18177 | 0.18177 | 0.18177 | 0.0 | 0.20 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.22794 | 0.22794 | 0.22794 | 0.0 | 0.25 Other | | 0.04337 | | | 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: 2.51788e+06 ave 2.51788e+06 max 2.51788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517882 Ave neighs/atom = 629.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.613361977048, Press = -2.47887256476267 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13876.283 -13876.283 -14007.091 -14007.091 253.05693 253.05693 47357.526 47357.526 -589.45501 -589.45501 19000 -13875.718 -13875.718 -14007.33 -14007.33 254.6117 254.6117 47371.418 47371.418 -987.83001 -987.83001 Loop time of 78.5435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.818 hours/ns, 12.732 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.17 | 78.17 | 78.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22815 | 0.22815 | 0.22815 | 0.0 | 0.29 Other | | 0.02357 | | | 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: 2.51756e+06 ave 2.51756e+06 max 2.51756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517562 Ave neighs/atom = 629.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.687978751992, Press = -1.87773354548734 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13875.718 -13875.718 -14007.33 -14007.33 254.6117 254.6117 47371.418 47371.418 -987.83001 -987.83001 20000 -13872.349 -13872.349 -14005.092 -14005.092 256.80005 256.80005 47382.611 47382.611 -1150.627 -1150.627 Loop time of 76.9754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.382 hours/ns, 12.991 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.493 | 76.493 | 76.493 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1218 | 0.1218 | 0.1218 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33742 | 0.33742 | 0.33742 | 0.0 | 0.44 Other | | 0.02348 | | | 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: 2.51731e+06 ave 2.51731e+06 max 2.51731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517308 Ave neighs/atom = 629.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.774861614592, Press = -0.357070565117337 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13872.349 -13872.349 -14005.092 -14005.092 256.80005 256.80005 47382.611 47382.611 -1150.627 -1150.627 21000 -13876.822 -13876.822 -14005.434 -14005.434 248.80791 248.80791 47364.957 47364.957 -743.81085 -743.81085 Loop time of 75.1177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.866 hours/ns, 13.312 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.733 | 74.733 | 74.733 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082143 | 0.082143 | 0.082143 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25921 | 0.25921 | 0.25921 | 0.0 | 0.35 Other | | 0.0435 | | | 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: 2.51656e+06 ave 2.51656e+06 max 2.51656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2516560 Ave neighs/atom = 629.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885896983516, Press = 0.33923828161173 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13876.822 -13876.822 -14005.434 -14005.434 248.80791 248.80791 47364.957 47364.957 -743.81085 -743.81085 22000 -13870.432 -13870.432 -14003.153 -14003.153 256.75644 256.75644 47377.271 47377.271 -867.65641 -867.65641 Loop time of 75.884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.079 hours/ns, 13.178 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.498 | 75.498 | 75.498 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20048 | 0.20048 | 0.20048 | 0.0 | 0.26 Other | | 0.08354 | | | 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: 2.51765e+06 ave 2.51765e+06 max 2.51765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517654 Ave neighs/atom = 629.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.939825613632, Press = 1.09508967179629 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13870.432 -13870.432 -14003.153 -14003.153 256.75644 256.75644 47377.271 47377.271 -867.65641 -867.65641 23000 -13878.706 -13878.706 -14009.571 -14009.571 253.16705 253.16705 47361.465 47361.465 -873.75932 -873.75932 Loop time of 77.6506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.570 hours/ns, 12.878 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.277 | 77.277 | 77.277 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11029 | 0.11029 | 0.11029 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23917 | 0.23917 | 0.23917 | 0.0 | 0.31 Other | | 0.02363 | | | 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: 2.51742e+06 ave 2.51742e+06 max 2.51742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517420 Ave neighs/atom = 629.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.032915534541, Press = 2.92435398881256 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13878.706 -13878.706 -14009.571 -14009.571 253.16705 253.16705 47361.465 47361.465 -873.75932 -873.75932 24000 -13876.386 -13876.386 -14006.87 -14006.87 252.42944 252.42944 47320.794 47320.794 489.1221 489.1221 Loop time of 75.4894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.145 ns/day, 20.969 hours/ns, 13.247 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.128 | 75.128 | 75.128 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19626 | 0.19626 | 0.19626 | 0.0 | 0.26 Other | | 0.02352 | | | 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: 2.51716e+06 ave 2.51716e+06 max 2.51716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517162 Ave neighs/atom = 629.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030206709767, Press = 2.90916943037798 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13876.386 -13876.386 -14006.87 -14006.87 252.42944 252.42944 47320.794 47320.794 489.1221 489.1221 25000 -13876.926 -13876.926 -14005.244 -14005.244 248.23945 248.23945 47314.931 47314.931 713.8426 713.8426 Loop time of 70.8498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.680 hours/ns, 14.114 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.484 | 70.484 | 70.484 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16565 | 0.16565 | 0.16565 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17702 | 0.17702 | 0.17702 | 0.0 | 0.25 Other | | 0.02337 | | | 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: 2.51887e+06 ave 2.51887e+06 max 2.51887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518874 Ave neighs/atom = 629.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957550329256, Press = 1.05067459201991 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13876.926 -13876.926 -14005.244 -14005.244 248.23945 248.23945 47314.931 47314.931 713.8426 713.8426 26000 -13874.786 -13874.786 -14006.754 -14006.754 255.30112 255.30112 47318.257 47318.257 592.08403 592.08403 Loop time of 71.735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.926 hours/ns, 13.940 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.354 | 71.354 | 71.354 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21781 | 0.21781 | 0.21781 | 0.0 | 0.30 Other | | 0.06162 | | | 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: 2.51957e+06 ave 2.51957e+06 max 2.51957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519570 Ave neighs/atom = 629.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924115847448, Press = 0.333499265340371 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13874.786 -13874.786 -14006.754 -14006.754 255.30112 255.30112 47318.257 47318.257 592.08403 592.08403 27000 -13880.8 -13880.8 -14008.605 -14008.605 247.24859 247.24859 47303.474 47303.474 810.27226 810.27226 Loop time of 85.9125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.865 hours/ns, 11.640 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.504 | 85.504 | 85.504 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1441 | 0.1441 | 0.1441 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20081 | 0.20081 | 0.20081 | 0.0 | 0.23 Other | | 0.06403 | | | 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: 2.51949e+06 ave 2.51949e+06 max 2.51949e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519486 Ave neighs/atom = 629.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891571946831, Press = -0.0101082752552455 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13880.8 -13880.8 -14008.605 -14008.605 247.24859 247.24859 47303.474 47303.474 810.27226 810.27226 28000 -13873.577 -13873.577 -14003.315 -14003.315 250.98729 250.98729 47316.757 47316.757 816.05396 816.05396 Loop time of 81.4518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.626 hours/ns, 12.277 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.98 | 80.98 | 80.98 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16525 | 0.16525 | 0.16525 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24181 | 0.24181 | 0.24181 | 0.0 | 0.30 Other | | 0.06425 | | | 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: 2.51973e+06 ave 2.51973e+06 max 2.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519728 Ave neighs/atom = 629.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879401981094, Press = -0.829901795268392 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13873.577 -13873.577 -14003.315 -14003.315 250.98729 250.98729 47316.757 47316.757 816.05396 816.05396 29000 -13875.298 -13875.298 -14005.654 -14005.654 252.18131 252.18131 47318.916 47318.916 612.10187 612.10187 Loop time of 79.6196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.117 hours/ns, 12.560 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 | 79.168 | 79.168 | 79.168 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 0.21 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.26274 | 0.26274 | 0.26274 | 0.0 | 0.33 Other | | 0.02443 | | | 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: 2.51978e+06 ave 2.51978e+06 max 2.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519780 Ave neighs/atom = 629.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916493264402, Press = -1.9917718320059 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13875.298 -13875.298 -14005.654 -14005.654 252.18131 252.18131 47318.916 47318.916 612.10187 612.10187 30000 -13875.449 -13875.449 -14003.513 -14003.513 247.74867 247.74867 47351.003 47351.003 -228.05647 -228.05647 Loop time of 74.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.782 hours/ns, 13.366 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.363 | 74.363 | 74.363 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12604 | 0.12604 | 0.12604 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30308 | 0.30308 | 0.30308 | 0.0 | 0.41 Other | | 0.02448 | | | 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: 2.51926e+06 ave 2.51926e+06 max 2.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519264 Ave neighs/atom = 629.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935021688258, Press = -1.98705144556528 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13875.449 -13875.449 -14003.513 -14003.513 247.74867 247.74867 47351.003 47351.003 -228.05647 -228.05647 31000 -13877.309 -13877.309 -14007.13 -14007.13 251.14683 251.14683 47366.886 47366.886 -875.89706 -875.89706 Loop time of 73.8941 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.526 hours/ns, 13.533 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 | 73.522 | 73.522 | 73.522 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12525 | 0.12525 | 0.12525 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22238 | 0.22238 | 0.22238 | 0.0 | 0.30 Other | | 0.02439 | | | 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: 2.51818e+06 ave 2.51818e+06 max 2.51818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518184 Ave neighs/atom = 629.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960731023422, Press = -1.2140613198779 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13877.309 -13877.309 -14007.13 -14007.13 251.14683 251.14683 47366.886 47366.886 -875.89706 -875.89706 32000 -13875.012 -13875.012 -14006.589 -14006.589 254.54411 254.54411 47374.93 47374.93 -1063.1667 -1063.1667 Loop time of 70.3632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.545 hours/ns, 14.212 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.008 | 70.008 | 70.008 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086123 | 0.086123 | 0.086123 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22487 | 0.22487 | 0.22487 | 0.0 | 0.32 Other | | 0.04466 | | | 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: 2.51705e+06 ave 2.51705e+06 max 2.51705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517050 Ave neighs/atom = 629.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952385007284, Press = -0.486389836007003 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13875.012 -13875.012 -14006.589 -14006.589 254.54411 254.54411 47374.93 47374.93 -1063.1667 -1063.1667 33000 -13878.119 -13878.119 -14007.784 -14007.784 250.84466 250.84466 47357.619 47357.619 -656.30004 -656.30004 Loop time of 64.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.805 hours/ns, 15.601 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.805 | 63.805 | 63.805 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085041 | 0.085041 | 0.085041 | 0.0 | 0.13 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1829 | 0.1829 | 0.1829 | 0.0 | 0.29 Other | | 0.02438 | | | 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: 2.51714e+06 ave 2.51714e+06 max 2.51714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2517140 Ave neighs/atom = 629.285 Neighbor list builds = 0 Dangerous builds = 0 47336.7154422725 LAMMPS calculation completed 8141534642 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13790.931 -13790.931 -13960.795 -13960.795 328.61263 328.61263 47418.485 47418.485 1488.6895 1488.6895 34000 -13792.171 -13792.171 -13963.088 -13963.088 330.65141 330.65141 47430.325 47430.325 1000.2921 1000.2921 Loop time of 62.1048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.251 hours/ns, 16.102 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.73 | 61.73 | 61.73 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22342 | 0.22342 | 0.22342 | 0.0 | 0.36 Other | | 0.04545 | | | 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: 2.51925e+06 ave 2.51925e+06 max 2.51925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2519254 Ave neighs/atom = 629.813 Neighbor list builds = 0 Dangerous builds = 0 47465.2492207701 LAMMPS calculation completed