LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 # For Simulator : LAMMPS 15 May 2015 # Running on : LAMMPS 19 Mar 2020 # Created triclinic box = (0 0 0) to (10.411 9.21066 10.2123) with tilt (-5.29438 -0.225117 -0.0675308) WARNING: Triclinic box skew is large (src/domain.cpp:191) 1 by 1 by 1 MPI processor grid Scanning dump file ... Reading snapshot from dump file ... triclinic box = (0 0 0) to (10.411 9.21066 10.2123) with tilt (-5.29438 -0.225117 -0.0675308) 0 atoms before read 64 atoms in snapshot 0 atoms purged 0 atoms replaced 0 atoms trimmed 64 atoms added 64 atoms after read 64 atoms in group all Changing box ... WARNING: Triclinic box skew is large (src/domain.cpp:191) triclinic box = (0 0 0) to (10.411 9.21066 10.2123) with tilt (-5.29438 -0.225117 -0.0675308) WARNING: Triclinic box skew is large (src/domain.cpp:191) triclinic box = (0 0 0) to (10.411 9.21066 10.2123) with tilt (-5.29438 -0.225117 -0.0675308) WARNING: Triclinic box skew is large (src/domain.cpp:191) triclinic box = (0 0 0) to (10.411 9.21066 10.2123) with tilt (-5.29438 -0.225117 -0.0675308) WARNING: Triclinic box skew is large (src/domain.cpp:191) triclinic box = (0 0 0) to (10.411 9.21066 10.2123) with tilt (-5.29438 -0.225117 -0.0675308) WARNING: Triclinic box skew is large (src/domain.cpp:191) triclinic box = (0 0 0) to (10.411 9.21066 10.2123) with tilt (-5.29438 -0.225117 -0.0675308) WARNING: Triclinic box skew is large (src/domain.cpp:191) triclinic box = (0 0 0) to (10.411 9.21066 10.2123) with tilt (-5.29438 -0.225117 -0.0675308) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/nsq stencil: none bin: none (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes v_pe_metal -213.73992 Loop time of 9.53674e-07 on 1 procs for 0 steps with 64 atoms 104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 746 ave 746 max 746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2498 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4996 ave 4996 max 4996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4996 Ave neighs/atom = 78.0625 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00