LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 # For Simulator : LAMMPS Stable release 29 September 2021 # Running on : LAMMPS 2 Aug 2023 # 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: 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 Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_282799919035_000#item-citation - pair reaxff command: doi:10.1016/j.parco.2011.08.005 - fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 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 = 0 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 1400.9154 60.749441 -92.494434 -4.0109382 250.62934 250.62934 1456763.5 1456763.5 42.878234 43.446371 Loop time of 6.64193 on 1 procs for 1000 steps with 2000 atoms Performance: 13.008 ns/day, 1.845 hours/ns, 150.559 timesteps/s, 301.117 katom-step/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 | 4.785 | 4.785 | 4.785 | 0.0 | 72.04 Neigh | 0.55517 | 0.55517 | 0.55517 | 0.0 | 8.36 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 0.22 Output | 7.0983e-05 | 7.0983e-05 | 7.0983e-05 | 0.0 | 0.00 Modify | 1.2804 | 1.2804 | 1.2804 | 0.0 | 19.28 Other | | 0.006589 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1538 ave 1538 max 1538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10625 Ave neighs/atom = 5.3125 Neighbor list builds = 96 Dangerous builds = 0 flag: Temp = 251.162615813545, Press = 47.1911942013018 Setting up Verlet run ... Unit style : real Current step : 1000 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 1000 1400.9154 60.749441 -92.494434 -4.0109382 250.62934 250.62934 1456763.5 1456763.5 42.878234 43.446371 2000 1520.3562 65.928884 -16.437952 -0.71281705 257.91025 257.91025 11922129 11922129 5.8232209 5.9003786 Loop time of 1.44177 on 1 procs for 1000 steps with 2000 atoms Performance: 59.926 ns/day, 0.400 hours/ns, 693.593 timesteps/s, 1.387 Matom-step/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 | 0.83337 | 0.83337 | 0.83337 | 0.0 | 57.80 Neigh | 0.28216 | 0.28216 | 0.28216 | 0.0 | 19.57 Comm | 0.010193 | 0.010193 | 0.010193 | 0.0 | 0.71 Output | 2.3334e-05 | 2.3334e-05 | 2.3334e-05 | 0.0 | 0.00 Modify | 0.30976 | 0.30976 | 0.30976 | 0.0 | 21.48 Other | | 0.006265 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 634 ave 634 max 634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1327 ave 1327 max 1327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1327 Ave neighs/atom = 0.6635 Neighbor list builds = 180 Dangerous builds = 0 flag: Temp = 252.159095808916, Press = 21.3295802204612 Setting up Verlet run ... Unit style : real Current step : 2000 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 2000 1520.3562 65.928884 -16.437952 -0.71281705 257.91025 257.91025 11922129 11922129 5.8232209 5.9003786 3000 1513.3557 65.625315 -2.5573202 -0.1108959 254.40591 254.40591 91462348 91462348 0.75594105 0.76595726 Loop time of 0.868085 on 1 procs for 1000 steps with 2000 atoms Performance: 99.529 ns/day, 0.241 hours/ns, 1151.961 timesteps/s, 2.304 Matom-step/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 | 0.37073 | 0.37073 | 0.37073 | 0.0 | 42.71 Neigh | 0.29243 | 0.29243 | 0.29243 | 0.0 | 33.69 Comm | 0.0092726 | 0.0092726 | 0.0092726 | 0.0 | 1.07 Output | 2.9245e-05 | 2.9245e-05 | 2.9245e-05 | 0.0 | 0.00 Modify | 0.18819 | 0.18819 | 0.18819 | 0.0 | 21.68 Other | | 0.007429 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 302 ave 302 max 302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 229 ave 229 max 229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229 Ave neighs/atom = 0.1145 Neighbor list builds = 309 Dangerous builds = 0 flag: Temp = 252.148119527032, Press = 12.3425754690217 Setting up Verlet run ... Unit style : real Current step : 3000 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 3000 1513.3557 65.625315 -2.5573202 -0.1108959 254.40591 254.40591 91462348 91462348 0.75594105 0.76595726 4000 1518.9534 65.868053 -0.20541401 -0.0089075944 254.95062 254.95062 6.5963292e+08 6.5963292e+08 0.10527151 0.10666635 Loop time of 1.30087 on 1 procs for 1000 steps with 2000 atoms Performance: 66.417 ns/day, 0.361 hours/ns, 768.719 timesteps/s, 1.537 Matom-step/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28954 | 0.28954 | 0.28954 | 0.0 | 22.26 Neigh | 0.82045 | 0.82045 | 0.82045 | 0.0 | 63.07 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 1.18 Output | 0.00010256 | 0.00010256 | 0.00010256 | 0.0 | 0.01 Modify | 0.16576 | 0.16576 | 0.16576 | 0.0 | 12.74 Other | | 0.009713 | | | 0.75 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 151 ave 151 max 151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33 ave 33 max 33 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33 Ave neighs/atom = 0.0165 Neighbor list builds = 500 Dangerous builds = 0 ERROR: System volume 659632922.386186 A^3 has become larger than 173450804.563749 A^3. Aborting calculation. Total wall time: 0:00:10 10 09