LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 # For Simulator : LAMMPS Stable release 29 September 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 5.5768904 5.5768904 5.5768904 Created orthogonal box = (0 0 0) to (55.768904 55.768904 55.768904) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (55.768904 55.768904 55.768904) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251) WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296) Initial system volume: 173450.804563749 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_282799919035_000#item-citation - pair reaxff command: - fix qeq/reaxff command: The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 10 10 10 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reaxff, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 147.6 | 147.6 | 147.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 3.5838148 0.15540892 -1504.8457 -65.256286 253.15 253.15 173450.8 173450.8 397.54066 402.80807 1000 1072.0765 46.489639 -453.12427 -19.649328 255.96462 255.96462 261701.08 261701.08 576.86126 584.50467 Loop time of 12.7811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.760 ns/day, 3.550 hours/ns, 78.241 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.006 | 10.006 | 10.006 | 0.0 | 78.29 Neigh | 0.23108 | 0.23108 | 0.23108 | 0.0 | 1.81 Comm | 0.015187 | 0.015187 | 0.015187 | 0.0 | 0.12 Output | 0.00016708 | 0.00016708 | 0.00016708 | 0.0 | 0.00 Modify | 2.5229 | 2.5229 | 2.5229 | 0.0 | 19.74 Other | | 0.005228 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3230 ave 3230 max 3230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66335 ave 66335 max 66335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66335 Ave neighs/atom = 33.1675 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 147.3 | 147.3 | 147.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 1072.0765 46.489639 -453.12427 -19.649328 255.96462 255.96462 261701.08 261701.08 576.86126 584.50467 2000 1189.4899 51.581165 -322.91498 -14.002919 253.81716 253.81716 364572.63 364572.63 316.32615 320.51747 Loop time of 8.58522 on 1 procs for 1000 steps with 2000 atoms Performance: 10.064 ns/day, 2.385 hours/ns, 116.479 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6316 | 6.6316 | 6.6316 | 0.0 | 77.24 Neigh | 0.18073 | 0.18073 | 0.18073 | 0.0 | 2.11 Comm | 0.012744 | 0.012744 | 0.012744 | 0.0 | 0.15 Output | 5.9432e-05 | 5.9432e-05 | 5.9432e-05 | 0.0 | 0.00 Modify | 1.755 | 1.755 | 1.755 | 0.0 | 20.44 Other | | 0.005038 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2782 ave 2782 max 2782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46448 ave 46448 max 46448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46448 Ave neighs/atom = 23.224 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.9 | 146.9 | 146.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 1189.4899 51.581165 -322.91498 -14.002919 253.81716 253.81716 364572.63 364572.63 316.32615 320.51747 3000 1253.0615 54.337891 -248.54557 -10.777956 252.00504 252.00504 482489.88 482489.88 202.6011 205.28556 Loop time of 6.27621 on 1 procs for 1000 steps with 2000 atoms Performance: 13.766 ns/day, 1.743 hours/ns, 159.332 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8235 | 4.8235 | 4.8235 | 0.0 | 76.85 Neigh | 0.13988 | 0.13988 | 0.13988 | 0.0 | 2.23 Comm | 0.011288 | 0.011288 | 0.011288 | 0.0 | 0.18 Output | 3.7581e-05 | 3.7581e-05 | 3.7581e-05 | 0.0 | 0.00 Modify | 1.2967 | 1.2967 | 1.2967 | 0.0 | 20.66 Other | | 0.004743 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428 ave 2428 max 2428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34600 ave 34600 max 34600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34600 Ave neighs/atom = 17.3 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.6 | 146.6 | 146.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 1253.0615 54.337891 -248.54557 -10.777956 252.00504 252.00504 482489.88 482489.88 202.6011 205.28556 4000 1288.2014 55.861699 -209.3308 -9.0774424 251.32117 251.32117 622518.21 622518.21 131.41833 133.15962 Loop time of 4.87294 on 1 procs for 1000 steps with 2000 atoms Performance: 17.731 ns/day, 1.354 hours/ns, 205.215 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7229 | 3.7229 | 3.7229 | 0.0 | 76.40 Neigh | 0.11661 | 0.11661 | 0.11661 | 0.0 | 2.39 Comm | 0.010092 | 0.010092 | 0.010092 | 0.0 | 0.21 Output | 4.6197e-05 | 4.6197e-05 | 4.6197e-05 | 0.0 | 0.00 Modify | 1.0189 | 1.0189 | 1.0189 | 0.0 | 20.91 Other | | 0.00446 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2170 ave 2170 max 2170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26347 ave 26347 max 26347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26347 Ave neighs/atom = 13.1735 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.4 | 146.4 | 146.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 1288.2014 55.861699 -209.3308 -9.0774424 251.32117 251.32117 622518.21 622518.21 131.41833 133.15962 5000 1329.2215 57.640497 -155.98369 -6.764093 249.2524 249.2524 789186.53 789186.53 99.991443 101.31633 Loop time of 3.90838 on 1 procs for 1000 steps with 2000 atoms Performance: 22.106 ns/day, 1.086 hours/ns, 255.860 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9524 | 2.9524 | 2.9524 | 0.0 | 75.54 Neigh | 0.10638 | 0.10638 | 0.10638 | 0.0 | 2.72 Comm | 0.0092533 | 0.0092533 | 0.0092533 | 0.0 | 0.24 Output | 4.0537e-05 | 4.0537e-05 | 4.0537e-05 | 0.0 | 0.00 Modify | 0.83589 | 0.83589 | 0.83589 | 0.0 | 21.39 Other | | 0.00442 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1943 ave 1943 max 1943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20682 ave 20682 max 20682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20682 Ave neighs/atom = 10.341 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 250.978419512619, Press = 102.375281222966 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 1329.2215 57.640497 -155.98369 -6.764093 249.2524 249.2524 789186.53 789186.53 99.991443 101.31633 6000 1410.7935 61.177794 -137.63113 -5.9682506 259.86211 259.86211 992354.8 992354.8 77.940573 78.973286 Loop time of 3.19809 on 1 procs for 1000 steps with 2000 atoms Performance: 27.016 ns/day, 0.888 hours/ns, 312.687 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.395 | 2.395 | 2.395 | 0.0 | 74.89 Neigh | 0.087759 | 0.087759 | 0.087759 | 0.0 | 2.74 Comm | 0.0085511 | 0.0085511 | 0.0085511 | 0.0 | 0.27 Output | 2.2743e-05 | 2.2743e-05 | 2.2743e-05 | 0.0 | 0.00 Modify | 0.70232 | 0.70232 | 0.70232 | 0.0 | 21.96 Other | | 0.004389 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1793 ave 1793 max 1793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16160 ave 16160 max 16160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16160 Ave neighs/atom = 8.08 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.766895808959, Press = 91.2721299847624 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 1410.7935 61.177794 -137.63113 -5.9682506 259.86211 259.86211 992354.8 992354.8 77.940573 78.973286 7000 1400.1131 60.714649 -92.629498 -4.0167952 250.51736 250.51736 1239238.8 1239238.8 62.448473 63.275915 Loop time of 2.68524 on 1 procs for 1000 steps with 2000 atoms Performance: 32.176 ns/day, 0.746 hours/ns, 372.406 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9957 | 1.9957 | 1.9957 | 0.0 | 74.32 Neigh | 0.075654 | 0.075654 | 0.075654 | 0.0 | 2.82 Comm | 0.0079655 | 0.0079655 | 0.0079655 | 0.0 | 0.30 Output | 2.2072e-05 | 2.2072e-05 | 2.2072e-05 | 0.0 | 0.00 Modify | 0.60156 | 0.60156 | 0.60156 | 0.0 | 22.40 Other | | 0.004317 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1661 ave 1661 max 1661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12906 ave 12906 max 12906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12906 Ave neighs/atom = 6.453 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.537628734895, Press = 80.7641545562604 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 1400.1131 60.714649 -92.629498 -4.0167952 250.51736 250.51736 1239238.8 1239238.8 62.448473 63.275915 8000 1410.3024 61.156499 -84.113302 -3.647498 250.79815 250.79815 1543505.6 1543505.6 46.331699 46.945594 Loop time of 2.28865 on 1 procs for 1000 steps with 2000 atoms Performance: 37.752 ns/day, 0.636 hours/ns, 436.939 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6826 | 1.6826 | 1.6826 | 0.0 | 73.52 Neigh | 0.067939 | 0.067939 | 0.067939 | 0.0 | 2.97 Comm | 0.0076353 | 0.0076353 | 0.0076353 | 0.0 | 0.33 Output | 2.2252e-05 | 2.2252e-05 | 2.2252e-05 | 0.0 | 0.00 Modify | 0.52624 | 0.52624 | 0.52624 | 0.0 | 22.99 Other | | 0.004203 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1534 ave 1534 max 1534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10354 Ave neighs/atom = 5.177 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.549445924221, Press = 72.4325221365389 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 1410.3024 61.156499 -84.113302 -3.647498 250.79815 250.79815 1543505.6 1543505.6 46.331699 46.945594 9000 1408.7387 61.08869 -69.777022 -3.025818 248.12975 248.12975 1913204.6 1913204.6 37.635762 38.134435 Loop time of 1.95043 on 1 procs for 1000 steps with 2000 atoms Performance: 44.298 ns/day, 0.542 hours/ns, 512.707 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4195 | 1.4195 | 1.4195 | 0.0 | 72.78 Neigh | 0.06062 | 0.06062 | 0.06062 | 0.0 | 3.11 Comm | 0.0071393 | 0.0071393 | 0.0071393 | 0.0 | 0.37 Output | 2.2262e-05 | 2.2262e-05 | 2.2262e-05 | 0.0 | 0.00 Modify | 0.45909 | 0.45909 | 0.45909 | 0.0 | 23.54 Other | | 0.004104 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1434 ave 1434 max 1434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8355 Ave neighs/atom = 4.1775 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.589181045375, Press = 65.2530626596935 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 1408.7387 61.08869 -69.777022 -3.025818 248.12975 248.12975 1913204.6 1913204.6 37.635762 38.134435 10000 1443.4245 62.592811 -47.957247 -2.079623 250.28899 250.28899 2367602.8 2367602.8 30.76279 31.170397 Loop time of 1.69639 on 1 procs for 1000 steps with 2000 atoms Performance: 50.932 ns/day, 0.471 hours/ns, 589.489 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2212 | 1.2212 | 1.2212 | 0.0 | 71.99 Neigh | 0.05466 | 0.05466 | 0.05466 | 0.0 | 3.22 Comm | 0.0068827 | 0.0068827 | 0.0068827 | 0.0 | 0.41 Output | 2.2432e-05 | 2.2432e-05 | 2.2432e-05 | 0.0 | 0.00 Modify | 0.40953 | 0.40953 | 0.40953 | 0.0 | 24.14 Other | | 0.004106 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1341 ave 1341 max 1341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6732 ave 6732 max 6732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6732 Ave neighs/atom = 3.366 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.408334596642, Press = 59.2539711658762 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 1443.4245 62.592811 -47.957247 -2.079623 250.28899 250.28899 2367602.8 2367602.8 30.76279 31.170397 11000 1453.9722 63.050201 -44.178432 -1.9157581 251.42496 251.42496 2919090.5 2919090.5 24.310756 24.632874 Loop time of 1.46208 on 1 procs for 1000 steps with 2000 atoms Performance: 59.094 ns/day, 0.406 hours/ns, 683.958 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 71.10 Neigh | 0.047645 | 0.047645 | 0.047645 | 0.0 | 3.26 Comm | 0.0063948 | 0.0063948 | 0.0063948 | 0.0 | 0.44 Output | 2.2442e-05 | 2.2442e-05 | 2.2442e-05 | 0.0 | 0.00 Modify | 0.36442 | 0.36442 | 0.36442 | 0.0 | 24.92 Other | | 0.004063 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5449 Ave neighs/atom = 2.7245 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 252.507375439913, Press = 54.0410605755415 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 1453.9722 63.050201 -44.178432 -1.9157581 251.42496 251.42496 2919090.5 2919090.5 24.310756 24.632874 12000 1508.5567 65.41721 -31.301091 -1.3573437 258.4244 258.4244 3600356.2 3600356.2 20.348556 20.618174 Loop time of 1.29506 on 1 procs for 1000 steps with 2000 atoms Performance: 66.715 ns/day, 0.360 hours/ns, 772.167 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90874 | 0.90874 | 0.90874 | 0.0 | 70.17 Neigh | 0.045717 | 0.045717 | 0.045717 | 0.0 | 3.53 Comm | 0.005982 | 0.005982 | 0.005982 | 0.0 | 0.46 Output | 2.2172e-05 | 2.2172e-05 | 2.2172e-05 | 0.0 | 0.00 Modify | 0.33061 | 0.33061 | 0.33061 | 0.0 | 25.53 Other | | 0.003983 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1159 ave 1159 max 1159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4417 Ave neighs/atom = 2.2085 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.534746929583, Press = 49.5941428426417 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 1508.5567 65.41721 -31.301091 -1.3573437 258.4244 258.4244 3600356.2 3600356.2 20.348556 20.618174 13000 1492.2148 64.708558 -29.196928 -1.2660986 255.32872 255.32872 4426831.7 4426831.7 16.17605 16.390382 Loop time of 1.15767 on 1 procs for 1000 steps with 2000 atoms Performance: 74.632 ns/day, 0.322 hours/ns, 863.801 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80116 | 0.80116 | 0.80116 | 0.0 | 69.20 Neigh | 0.04363 | 0.04363 | 0.04363 | 0.0 | 3.77 Comm | 0.0057043 | 0.0057043 | 0.0057043 | 0.0 | 0.49 Output | 2.1781e-05 | 2.1781e-05 | 2.1781e-05 | 0.0 | 0.00 Modify | 0.30322 | 0.30322 | 0.30322 | 0.0 | 26.19 Other | | 0.003934 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1090 ave 1090 max 1090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3531 ave 3531 max 3531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3531 Ave neighs/atom = 1.7655 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.49544417029, Press = 45.6832349282053 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 1492.2148 64.708558 -29.196928 -1.2660986 255.32872 255.32872 4426831.7 4426831.7 16.17605 16.390382 14000 1435.3403 62.242246 -22.277142 -0.96602828 244.62253 244.62253 5428988.7 5428988.7 12.627734 12.795052 Loop time of 1.03444 on 1 procs for 1000 steps with 2000 atoms Performance: 83.524 ns/day, 0.287 hours/ns, 966.711 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7067 | 0.7067 | 0.7067 | 0.0 | 68.32 Neigh | 0.040036 | 0.040036 | 0.040036 | 0.0 | 3.87 Comm | 0.0053935 | 0.0053935 | 0.0053935 | 0.0 | 0.52 Output | 2.2272e-05 | 2.2272e-05 | 2.2272e-05 | 0.0 | 0.00 Modify | 0.27839 | 0.27839 | 0.27839 | 0.0 | 26.91 Other | | 0.003893 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1023 ave 1023 max 1023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2768 ave 2768 max 2768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2768 Ave neighs/atom = 1.384 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 252.452743739313, Press = 42.2449801971918 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 1435.3403 62.242246 -22.277142 -0.96602829 244.62253 244.62253 5428988.7 5428988.7 12.627734 12.795052 15000 1489.5295 64.592111 -19.108929 -0.82864157 253.18506 253.18506 6658093.7 6658093.7 10.639248 10.780218 Loop time of 0.950945 on 1 procs for 1000 steps with 2000 atoms Performance: 90.857 ns/day, 0.264 hours/ns, 1051.586 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63976 | 0.63976 | 0.63976 | 0.0 | 67.28 Neigh | 0.04114 | 0.04114 | 0.04114 | 0.0 | 4.33 Comm | 0.0051329 | 0.0051329 | 0.0051329 | 0.0 | 0.54 Output | 2.2191e-05 | 2.2191e-05 | 2.2191e-05 | 0.0 | 0.00 Modify | 0.26113 | 0.26113 | 0.26113 | 0.0 | 27.46 Other | | 0.003767 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2344 ave 2344 max 2344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2344 Ave neighs/atom = 1.172 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.379816354977, Press = 39.2340778217772 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 1489.5295 64.592111 -19.108929 -0.82864157 253.18506 253.18506 6658093.7 6658093.7 10.639248 10.780218 16000 1511.0746 65.526396 -16.493364 -0.71521995 256.36188 256.36188 8163082.6 8163082.6 8.6393078 8.7537787 Loop time of 0.873248 on 1 procs for 1000 steps with 2000 atoms Performance: 98.941 ns/day, 0.243 hours/ns, 1145.150 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58199 | 0.58199 | 0.58199 | 0.0 | 66.65 Neigh | 0.036397 | 0.036397 | 0.036397 | 0.0 | 4.17 Comm | 0.0048636 | 0.0048636 | 0.0048636 | 0.0 | 0.56 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.24625 | 0.24625 | 0.24625 | 0.0 | 28.20 Other | | 0.003728 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 867 ave 867 max 867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1935 ave 1935 max 1935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1935 Ave neighs/atom = 0.9675 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.454558409736, Press = 36.5689668973578 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 1511.0746 65.526396 -16.493364 -0.71521995 256.36188 256.36188 8163082.6 8163082.6 8.6393078 8.7537787 17000 1526.8 66.208313 -14.812278 -0.64232117 258.71884 258.71884 9994020.6 9994020.6 7.0996754 7.1937461 Loop time of 0.807186 on 1 procs for 1000 steps with 2000 atoms Performance: 107.038 ns/day, 0.224 hours/ns, 1238.871 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52973 | 0.52973 | 0.52973 | 0.0 | 65.63 Neigh | 0.036282 | 0.036282 | 0.036282 | 0.0 | 4.49 Comm | 0.0045824 | 0.0045824 | 0.0045824 | 0.0 | 0.57 Output | 2.2623e-05 | 2.2623e-05 | 2.2623e-05 | 0.0 | 0.00 Modify | 0.23293 | 0.23293 | 0.23293 | 0.0 | 28.86 Other | | 0.003642 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 803 ave 803 max 803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1541 ave 1541 max 1541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541 Ave neighs/atom = 0.7705 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.372952920202, Press = 34.1937923206807 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 1526.8 66.208313 -14.812278 -0.64232117 258.71884 258.71884 9994020.6 9994020.6 7.0996754 7.1937461 18000 1508.9615 65.434764 -10.025544 -0.43474872 254.9218 254.9218 12224299 12224299 5.7499776 5.8261648 Loop time of 0.740404 on 1 procs for 1000 steps with 2000 atoms Performance: 116.693 ns/day, 0.206 hours/ns, 1350.614 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4776 | 0.4776 | 0.4776 | 0.0 | 64.51 Neigh | 0.036282 | 0.036282 | 0.036282 | 0.0 | 4.90 Comm | 0.0042713 | 0.0042713 | 0.0042713 | 0.0 | 0.58 Output | 2.1832e-05 | 2.1832e-05 | 2.1832e-05 | 0.0 | 0.00 Modify | 0.21867 | 0.21867 | 0.21867 | 0.0 | 29.53 Other | | 0.003554 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 727 ave 727 max 727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1240 ave 1240 max 1240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1240 Ave neighs/atom = 0.62 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 252.372075513486, Press = 32.0708612054495 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 1508.9615 65.434764 -10.025544 -0.43474872 254.9218 254.9218 12224299 12224299 5.7499776 5.8261648 19000 1496.2404 64.883125 -5.8184991 -0.252314 252.08086 252.08086 14939621 14939621 4.6823684 4.7444098 Loop time of 0.679661 on 1 procs for 1000 steps with 2000 atoms Performance: 127.122 ns/day, 0.189 hours/ns, 1471.321 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43449 | 0.43449 | 0.43449 | 0.0 | 63.93 Neigh | 0.031107 | 0.031107 | 0.031107 | 0.0 | 4.58 Comm | 0.0041169 | 0.0041169 | 0.0041169 | 0.0 | 0.61 Output | 2.1731e-05 | 2.1731e-05 | 2.1731e-05 | 0.0 | 0.00 Modify | 0.20639 | 0.20639 | 0.20639 | 0.0 | 30.37 Other | | 0.003528 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 977 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977 Ave neighs/atom = 0.4885 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.365689937055, Press = 30.1659919187793 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.4 | 146.4 | 146.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 1496.2404 64.883125 -5.8184991 -0.252314 252.08086 252.08086 14939621 14939621 4.6823684 4.7444098 20000 1532.7123 66.464694 -5.9423718 -0.25768563 258.22248 258.22248 18235300 18235300 3.8740495 3.9253806 Loop time of 0.642504 on 1 procs for 1000 steps with 2000 atoms Performance: 134.474 ns/day, 0.178 hours/ns, 1556.411 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40645 | 0.40645 | 0.40645 | 0.0 | 63.26 Neigh | 0.031364 | 0.031364 | 0.031364 | 0.0 | 4.88 Comm | 0.0039934 | 0.0039934 | 0.0039934 | 0.0 | 0.62 Output | 2.1221e-05 | 2.1221e-05 | 2.1221e-05 | 0.0 | 0.00 Modify | 0.19716 | 0.19716 | 0.19716 | 0.0 | 30.69 Other | | 0.003515 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 824 ave 824 max 824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824 Ave neighs/atom = 0.412 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 252.380327415377, Press = 28.4496133441597 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.5 | 146.5 | 146.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 1532.7123 66.464694 -5.9423719 -0.25768563 258.22248 258.22248 18235300 18235300 3.8740495 3.9253806 21000 1503.0816 65.179786 -8.5111125 -0.36907677 253.68085 253.68085 22256774 22256774 3.0972436 3.1382821 Loop time of 0.619617 on 1 procs for 1000 steps with 2000 atoms Performance: 139.441 ns/day, 0.172 hours/ns, 1613.901 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38959 | 0.38959 | 0.38959 | 0.0 | 62.88 Neigh | 0.030729 | 0.030729 | 0.030729 | 0.0 | 4.96 Comm | 0.0037609 | 0.0037609 | 0.0037609 | 0.0 | 0.61 Output | 2.167e-05 | 2.167e-05 | 2.167e-05 | 0.0 | 0.00 Modify | 0.19203 | 0.19203 | 0.19203 | 0.0 | 30.99 Other | | 0.003492 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683 Ave neighs/atom = 0.3415 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.418495990711, Press = 26.8991173679618 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.6 | 146.6 | 146.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 1503.0816 65.179786 -8.5111126 -0.36907677 253.68085 253.68085 22256774 22256774 3.0972436 3.1382821 22000 1503.8881 65.214761 -4.7150351 -0.20446327 253.17914 253.17914 27129893 27129893 2.5524958 2.5863163 Loop time of 0.598324 on 1 procs for 1000 steps with 2000 atoms Performance: 144.403 ns/day, 0.166 hours/ns, 1671.335 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37114 | 0.37114 | 0.37114 | 0.0 | 62.03 Neigh | 0.032234 | 0.032234 | 0.032234 | 0.0 | 5.39 Comm | 0.0036958 | 0.0036958 | 0.0036958 | 0.0 | 0.62 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.18779 | 0.18779 | 0.18779 | 0.0 | 31.39 Other | | 0.00344 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 565 ave 565 max 565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 566 ave 566 max 566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566 Ave neighs/atom = 0.283 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.411375973919, Press = 25.4924477968537 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.7 | 146.7 | 146.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 1503.8881 65.214761 -4.7150351 -0.20446327 253.17914 253.17914 27129893 27129893 2.5524958 2.5863163 23000 1478.8712 64.129924 -4.6007457 -0.19950721 248.96153 248.96153 33070697 33070697 2.0513322 2.0785123 Loop time of 0.573221 on 1 procs for 1000 steps with 2000 atoms Performance: 150.727 ns/day, 0.159 hours/ns, 1744.527 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34989 | 0.34989 | 0.34989 | 0.0 | 61.04 Neigh | 0.03421 | 0.03421 | 0.03421 | 0.0 | 5.97 Comm | 0.003816 | 0.003816 | 0.003816 | 0.0 | 0.67 Output | 2.1471e-05 | 2.1471e-05 | 2.1471e-05 | 0.0 | 0.00 Modify | 0.18189 | 0.18189 | 0.18189 | 0.0 | 31.73 Other | | 0.003389 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 433 ave 433 max 433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433 Ave neighs/atom = 0.2165 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.472569533923, Press = 24.2133874721896 Setting up Verlet run ... Unit style : real Current step : 23000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 146.8 | 146.8 | 146.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 1478.8712 64.129924 -4.6007459 -0.19950722 248.96153 248.96153 33070697 33070697 2.0513322 2.0785123 24000 1523.7249 66.074964 -3.5307248 -0.15310672 256.30946 256.30946 40285907 40285907 1.7326955 1.7556537 Loop time of 0.551176 on 1 procs for 1000 steps with 2000 atoms Performance: 156.756 ns/day, 0.153 hours/ns, 1814.303 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33345 | 0.33345 | 0.33345 | 0.0 | 60.50 Neigh | 0.03486 | 0.03486 | 0.03486 | 0.0 | 6.32 Comm | 0.0034996 | 0.0034996 | 0.0034996 | 0.0 | 0.63 Output | 2.129e-05 | 2.129e-05 | 2.129e-05 | 0.0 | 0.00 Modify | 0.17606 | 0.17606 | 0.17606 | 0.0 | 31.94 Other | | 0.003293 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 497 ave 497 max 497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 346 ave 346 max 346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 346 Ave neighs/atom = 0.173 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.525636337649, Press = 23.0463058311649 Setting up Verlet run ... Unit style : real Current step : 24000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 147 | 147 | 147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 1523.7249 66.074964 -3.5307247 -0.15310671 256.30946 256.30946 40285907 40285907 1.7326955 1.7556537 25000 1466.8576 63.608967 -2.5131324 -0.10897973 246.59502 246.59502 49052391 49052391 1.3719654 1.390144 Loop time of 0.544474 on 1 procs for 1000 steps with 2000 atoms Performance: 158.685 ns/day, 0.151 hours/ns, 1836.634 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32646 | 0.32646 | 0.32646 | 0.0 | 59.96 Neigh | 0.037112 | 0.037112 | 0.037112 | 0.0 | 6.82 Comm | 0.0034023 | 0.0034023 | 0.0034023 | 0.0 | 0.62 Output | 2.1501e-05 | 2.1501e-05 | 2.1501e-05 | 0.0 | 0.00 Modify | 0.17422 | 0.17422 | 0.17422 | 0.0 | 32.00 Other | | 0.003265 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 322 ave 322 max 322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322 Ave neighs/atom = 0.161 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 252.545882191429, Press = 21.977990918168 Setting up Verlet run ... Unit style : real Current step : 25000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 147.2 | 147.2 | 147.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 1466.8576 63.608967 -2.5131326 -0.10897974 246.59502 246.59502 49052391 49052391 1.3719654 1.390144 26000 1532.2099 66.442908 -3.0939303 -0.13416552 257.66014 257.66014 59678745 59678745 1.1749151 1.1904827 Loop time of 0.539751 on 1 procs for 1000 steps with 2000 atoms Performance: 160.074 ns/day, 0.150 hours/ns, 1852.708 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32074 | 0.32074 | 0.32074 | 0.0 | 59.42 Neigh | 0.037685 | 0.037685 | 0.037685 | 0.0 | 6.98 Comm | 0.0035945 | 0.0035945 | 0.0035945 | 0.0 | 0.67 Output | 2.1241e-05 | 2.1241e-05 | 2.1241e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 32.32 Other | | 0.003243 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 418 ave 418 max 418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262 ave 262 max 262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262 Ave neighs/atom = 0.131 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 252.576727748496, Press = 20.9976663550227 Setting up Verlet run ... Unit style : real Current step : 26000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 147.4 | 147.4 | 147.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 1532.2099 66.442908 -3.0939303 -0.13416552 257.66014 257.66014 59678745 59678745 1.1749151 1.1904827 27000 1483.0435 64.310851 -1.8584935 -0.080591905 249.20152 249.20152 72574767 72574767 0.93632056 0.9487268 Loop time of 0.52715 on 1 procs for 1000 steps with 2000 atoms Performance: 163.900 ns/day, 0.146 hours/ns, 1896.993 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31096 | 0.31096 | 0.31096 | 0.0 | 58.99 Neigh | 0.039147 | 0.039147 | 0.039147 | 0.0 | 7.43 Comm | 0.0030635 | 0.0030635 | 0.0030635 | 0.0 | 0.58 Output | 2.2583e-05 | 2.2583e-05 | 2.2583e-05 | 0.0 | 0.00 Modify | 0.17078 | 0.17078 | 0.17078 | 0.0 | 32.40 Other | | 0.003181 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 383 ave 383 max 383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 221 ave 221 max 221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221 Ave neighs/atom = 0.1105 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 252.56390150472, Press = 20.0954949176746 Setting up Verlet run ... Unit style : real Current step : 27000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 147.6 | 147.6 | 147.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 1483.0435 64.310851 -1.8584935 -0.080591905 249.20152 249.20152 72574767 72574767 0.93632056 0.9487268 28000 1504.1476 65.226013 -0.78868954 -0.034200815 252.56375 252.56375 88229276 88229276 0.78489967 0.79529959 Loop time of 0.522539 on 1 procs for 1000 steps with 2000 atoms Performance: 165.347 ns/day, 0.145 hours/ns, 1913.734 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30483 | 0.30483 | 0.30483 | 0.0 | 58.34 Neigh | 0.042868 | 0.042868 | 0.042868 | 0.0 | 8.20 Comm | 0.0030402 | 0.0030402 | 0.0030402 | 0.0 | 0.58 Output | 2.2102e-05 | 2.2102e-05 | 2.2102e-05 | 0.0 | 0.00 Modify | 0.16868 | 0.16868 | 0.16868 | 0.0 | 32.28 Other | | 0.003102 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 371 ave 371 max 371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180 ave 180 max 180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180 Ave neighs/atom = 0.09 Neighbor list builds = 52 Dangerous builds = 0 flag: Temp = 252.584020598705, Press = 19.2634043792952 Setting up Verlet run ... Unit style : real Current step : 28000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 148 | 148 | 148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 1504.1476 65.226013 -0.78868981 -0.034200827 252.56375 252.56375 88229276 88229276 0.78489967 0.79529959 29000 1507.5161 65.372085 -1.4368355 -0.062307086 253.23784 253.23784 1.0719328e+08 1.0719328e+08 0.64312791 0.65164935 Loop time of 0.51879 on 1 procs for 1000 steps with 2000 atoms Performance: 166.541 ns/day, 0.144 hours/ns, 1927.564 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30105 | 0.30105 | 0.30105 | 0.0 | 58.03 Neigh | 0.044039 | 0.044039 | 0.044039 | 0.0 | 8.49 Comm | 0.0030267 | 0.0030267 | 0.0030267 | 0.0 | 0.58 Output | 2.2022e-05 | 2.2022e-05 | 2.2022e-05 | 0.0 | 0.00 Modify | 0.16756 | 0.16756 | 0.16756 | 0.0 | 32.30 Other | | 0.003092 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135 ave 135 max 135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135 Ave neighs/atom = 0.0675 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 252.548553154731, Press = 18.4938216482697 Setting up Verlet run ... Unit style : real Current step : 29000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 148.4 | 148.4 | 148.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 1507.5161 65.372085 -1.4368357 -0.062307095 253.23784 253.23784 1.0719328e+08 1.0719328e+08 0.64312791 0.65164935 30000 1544.5128 66.976413 -1.1772574 -0.051050713 259.40319 259.40319 1.3025484e+08 1.3025484e+08 0.54315156 0.55034831 Loop time of 0.516001 on 1 procs for 1000 steps with 2000 atoms Performance: 167.442 ns/day, 0.143 hours/ns, 1937.982 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29519 | 0.29519 | 0.29519 | 0.0 | 57.21 Neigh | 0.047151 | 0.047151 | 0.047151 | 0.0 | 9.14 Comm | 0.0029801 | 0.0029801 | 0.0029801 | 0.0 | 0.58 Output | 2.2162e-05 | 2.2162e-05 | 2.2162e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 32.49 Other | | 0.003035 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 331 ave 331 max 331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 0.054 Neighbor list builds = 55 Dangerous builds = 0 flag: Temp = 252.575399747711, Press = 17.7806505771613 Setting up Verlet run ... Unit style : real Current step : 30000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 148.8 | 148.8 | 148.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 1544.5128 66.976413 -1.1772574 -0.051050713 259.40319 259.40319 1.3025484e+08 1.3025484e+08 0.54315156 0.55034831 31000 1525.9985 66.173556 -1.0274944 -0.044556375 256.27092 256.27092 1.5809807e+08 1.5809807e+08 0.44083446 0.44667552 Loop time of 0.515784 on 1 procs for 1000 steps with 2000 atoms Performance: 167.512 ns/day, 0.143 hours/ns, 1938.795 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29246 | 0.29246 | 0.29246 | 0.0 | 56.70 Neigh | 0.052643 | 0.052643 | 0.052643 | 0.0 | 10.21 Comm | 0.0029598 | 0.0029598 | 0.0029598 | 0.0 | 0.57 Output | 3.5537e-05 | 3.5537e-05 | 3.5537e-05 | 0.0 | 0.01 Modify | 0.1647 | 0.1647 | 0.1647 | 0.0 | 31.93 Other | | 0.002988 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 304 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100 Ave neighs/atom = 0.05 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 252.546082233365, Press = 17.1179792253181 Setting up Verlet run ... Unit style : real Current step : 31000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 149.4 | 149.4 | 149.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 1525.9985 66.173556 -1.0274944 -0.044556375 256.27092 256.27092 1.5809807e+08 1.5809807e+08 0.44083446 0.44667552 32000 1441.6852 62.517385 -1.2961661 -0.056207083 242.16625 242.16625 1.9186533e+08 1.9186533e+08 0.34350245 0.34805386 Loop time of 0.52149 on 1 procs for 1000 steps with 2000 atoms Performance: 165.679 ns/day, 0.145 hours/ns, 1917.581 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29047 | 0.29047 | 0.29047 | 0.0 | 55.70 Neigh | 0.059289 | 0.059289 | 0.059289 | 0.0 | 11.37 Comm | 0.00286 | 0.00286 | 0.00286 | 0.0 | 0.55 Output | 3.3173e-05 | 3.3173e-05 | 3.3173e-05 | 0.0 | 0.01 Modify | 0.16593 | 0.16593 | 0.16593 | 0.0 | 31.82 Other | | 0.0029 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 278 ave 278 max 278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85 ave 85 max 85 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85 Ave neighs/atom = 0.0425 Neighbor list builds = 62 Dangerous builds = 0 ERROR: System volume 191865330.872433 A^3 has become larger than 173450804.563749 A^3. Aborting calculation. Total wall time: 0:01:04 04 4