LAMMPS (24 Dec 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94)
using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 2.5000000 2.1650635 375.00000
Created triclinic box = (0.0000000 0.0000000 0.0000000) to (2.5000000 2.1650635 375.00000) with tilt (-1.2500000 0.0000000 0.0000000)
1 by 1 by 1 MPI processor grid
Created 2 atoms
create_atoms CPU = 0.000 seconds
WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
binsize = 3.5, bins = 2 1 108
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: full, newton off, cut 7
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up cg style minimization ...
Unit style : metal
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) = 6.409 | 6.409 | 6.409 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 -7.0453834 2.5 375 6754.761 6754.761 10132.141 10132.141 2.1382993e-11
100 2 -7.2868628 2.525 375 5903.3083 5903.3083 8854.9624 8854.9624 -1.2164638e-10
200 2 -7.4993079 2.55 375 5123.8347 5123.8347 7685.7521 7685.7521 -2.7965102e-10
300 2 -7.6847986 2.575 375 4411.0553 4411.0553 6616.5829 6616.5829 -4.5201236e-10
400 2 -7.8452934 2.6 375 3760.0395 3760.0395 5640.0592 5640.0592 -5.2795033e-10
500 2 -7.9826353 2.625 375 3166.2172 3166.2172 4749.3258 4749.3258 -6.0045028e-10
600 2 -8.0985581 2.65 375 2625.3292 2625.3292 3937.9938 3937.9938 -6.7637292e-10
700 2 -8.194692 2.675 375 2133.4488 2133.4488 3200.1733 3200.1733 -7.0818503e-10
800 2 -8.2726537 2.7 375 1692.8757 1692.8757 2539.3136 2539.3136 -7.9611005e-10
900 2 -8.3342783 2.725 375 1304.8128 1304.8128 1957.2191 1957.2191 -8.5201111e-10
1000 2 -8.3813159 2.75 375 963.59418 963.59418 1445.3913 1445.3913 -8.6642984e-10
1100 2 -8.4153489 2.775 375 664.18042 664.18042 996.27064 996.27064 -8.8278915e-10
1200 2 -8.4378079 2.8 375 402.04042 402.04042 603.06062 603.06062 -8.8571372e-10
1300 2 -8.4499852 2.825 375 173.13117 173.13117 259.69676 259.69676 -8.9151968e-10
1388 2 -8.4531276 2.8465087 375 -1.6863158e-11 -1.6863158e-11 -1.5932228e-09 1.5426333e-09 -8.8704795e-10
Loop time of 0.0425753 on 1 procs for 1388 steps with 2 atoms
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-7.04538341733857 -8.45312755354249 -8.45312755354248
Force two-norm initial, final = 18.152975 5.1599943e-14
Force max component initial, final = 12.836092 3.6486670e-14
Final line search alpha, max atom move = 1.0000000 3.6486670e-14
Iterations, force evaluations = 1388 1390
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.036154 | 0.036154 | 0.036154 | 0.0 | 84.92
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0016612 | 0.0016612 | 0.0016612 | 0.0 | 3.90
Output | 0.0004329 | 0.0004329 | 0.0004329 | 0.0 | 1.02
Modify | 0.0001026 | 0.0001026 | 0.0001026 | 0.0 | 0.24
Other | | 0.004225 | | | 9.92
Nlocal: 2.00000 ave 2 max 2 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 194.000 ave 194 max 194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0.00000 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 114.000 ave 114 max 114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 114
Ave neighs/atom = 57.000000
Neighbor list builds = 0
Dangerous builds = 0
Final surface tension = -5.9745854532975e-07 bar*angstrom
Cohesive energy = 4.22656377677124 eV/atom
Equilibrium lattice constant = 2.84650869775391 angstrom
Total wall time: 0:00:00