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
# simple test of fcc Cu with ACE recursive

units		metal
atom_style	atomic

neighbor	0.3 bin
neigh_modify	 every 2 delay 10 check yes

variable	a equal 3.597
lattice		fcc $a
lattice		fcc 3.597
Lattice spacing in x,y,z = 3.5970000 3.5970000 3.5970000
region		box block 0 4 0 4 0 4
create_box	1 box
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (14.388000 14.388000 14.388000)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 256 atoms
  create_atoms CPU = 0.000 seconds

mass		1 26.98

group		Al type 1
256 atoms in group Al

pair_style 	pace recursive
ACE version: 2021.2.3
Recursive evaluator is used
pair_coeff  * * Cu-PBE-core-rep.ace Cu
Loading Cu-PBE-core-rep.ace
Total number of basis functions
	Cu: 16 (r=1) 726 (r>1)
Mapping LAMMPS atom type #1(Cu) -> ACE species type #0

velocity        all create 300 8728 loop geom
timestep        0.0005
fix		1 all nve

compute  	eatom all pe/atom
compute  	energy all reduce sum c_eatom
variable 	delenergy equal c_energy-pe

compute  	satom all stress/atom NULL
compute  	str all reduce sum c_satom[1] c_satom[2] c_satom[3]
variable 	delpress equal -(c_str[1]+c_str[2]+c_str[3])/(3*vol)-press

thermo 		10
thermo_style    custom step temp epair etotal press v_delenergy v_delpress

run		100
Neighbor list info ...
  update every 2 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.7
  ghost atom cutoff = 7.7
  binsize = 3.85, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair pace, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.036 | 4.036 | 4.036 Mbytes
Step Temp E_pair TotEng Press v_delenergy v_delpress 
       0          300    -945.9873    -936.0989    45359.818            0            0 
      10    280.68558   -945.35055   -936.09878    46326.919            0 5.8207661e-11 
      20    228.73618   -943.63789   -936.09844    48903.598            0 1.4551915e-11 
      30    160.53661   -941.38948   -936.09798    52222.083            0 7.2759576e-11 
      40    97.732944   -939.31899   -936.09758    55176.875            0 -5.8207661e-11 
      50    59.165961   -938.04759    -936.0974    56850.103            0            0 
      60    53.124678   -937.84857   -936.09751    56878.948            0 8.7311491e-11 
      70    74.623347    -938.5575   -936.09782    55565.237            0 -1.4551915e-11 
      80     109.4762   -939.70663   -936.09815    53665.652            0 2.1827873e-11 
      90    142.02657   -940.77975   -936.09837      52001.1            0 2.910383e-11 
     100    161.73598   -941.42945   -936.09842    51114.997            0            0 
Loop time of 9.31437 on 1 procs for 100 steps with 256 atoms

Performance: 0.464 ns/day, 51.746 hours/ns, 10.736 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    | 9.3103     | 9.3103     | 9.3103     |   0.0 | 99.96
Neigh   | 0.001214   | 0.001214   | 0.001214   |   0.0 |  0.01
Comm    | 0.001176   | 0.001176   | 0.001176   |   0.0 |  0.01
Output  | 0.000827   | 0.000827   | 0.000827   |   0.0 |  0.01
Modify  | 0.000479   | 0.000479   | 0.000479   |   0.0 |  0.01
Other   |            | 0.000363   |            |       |  0.00

Nlocal:        256.000 ave         256 max         256 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2201.00 ave        2201 max        2201 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:      43118.0 ave       43118 max       43118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 43118
Ave neighs/atom = 168.42969
Neighbor list builds = 1
Dangerous builds = 0

Total wall time: 0:00:09
