LAMMPS (24 Jan 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_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
# For Simulator : LAMMPS 28 Feb 2019
# Running on : LAMMPS 24 Jan 2020
#
Lattice spacing in x,y,z = 2.5 2.16506 375
Created triclinic box = (0 0 0) to (2.5 2.16506 375) with tilt (-1.25 0 0)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 0.000386953 secs
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJwhpuV/ffield.reax.V_O_C_H with DATE: 2011-02-18
WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315)
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178)
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 = 1 1 63
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair reax/c, perpetual
attributes: half, newton off, ghost
pair build: half/bin/newtoff/ghost
stencil: half/ghost/bin/3d/newtoff
bin: standard
(2) fix qeq/reax, perpetual, copy from (1)
attributes: half, newton off, ghost
pair build: copy
stencil: none
bin: none
Setting up cg style minimization ...
Unit style : real
Current step : 0
WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies
Per MPI rank memory allocation (min/avg/max) = 26.02 | 26.02 | 26.02 Mbytes
Step Atoms v_pe_metal v_lx_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pxy_metal
0 2 -17.174761 2.5 375 2033.0777 2060.016 3090.0239 3090.0239 1.7259534e-11
6 2 -17.176027 2.5008208 375 -0.00073243653 -0.00074214131 -0.001113212 -0.001113212 3.534755e-11
Loop time of 0.121525 on 1 procs for 6 steps with 2 atoms
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-396.059402769 -396.088584896 -396.088584896
Force two-norm initial, final = 127.667 4.60083e-05
Force max component initial, final = 90.2741 3.25328e-05
Final line search alpha, max atom move = 0.0547682 1.78176e-06
Iterations, force evaluations = 6 9
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12085 | 0.12085 | 0.12085 | 0.0 | 99.44
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.07
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.32
Other | | 0.0002079 | | | 0.17
Nlocal: 2 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 574 ave 574 max 574 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 335 ave 335 max 335 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 335
Ave neighs/atom = 167.5
Neighbor list builds = 0
Dangerous builds = 0
Final surface tension = -0.417454485527183 bar*angstrom
Cohesive energy = 8.479777274645 eV/atom
Equilibrium lattice constant = 2.50082080436716 angstrom
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:00