LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
variable	sname index h_atom.ang

units 		real
newton		on
boundary        p p p

atom_style	electron

read_data  	data.${sname}
read_data  	data.h_atom.ang
Reading data file ...
  orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  4 atoms
  read_data CPU = 0.000 seconds

pair_style      eff/cut 0.529177249
pair_coeff 	* *

comm_modify	vel yes
timestep 0.0001

compute         energies all pair eff/cut
variable        eke equal c_energies[1]
variable        epauli equal c_energies[2]
variable        estatics equal c_energies[3]
variable        errestrain equal c_energies[4]

compute         peratom all stress/atom NULL
compute         p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
variable        press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

compute         effTemp all temp/eff
compute         effPress all pressure effTemp

thermo          1
thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press
thermo_modify   temp effTemp press effPress

run 		0

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:
- EFF package: doi:10.1002/jcc.21637
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.5291772
  ghost atom cutoff = 2.5291772
  binsize = 1.2645886, bins = 1 1 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eff/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:1202)
Per MPI rank memory allocation (min/avg/max) = 4.35 | 4.35 | 4.35 Mbytes
   Step         TotEng         PotEng         KinEng         v_eke         v_epauli      v_estatics    v_errestrain       Temp          Press         v_press    
         0   367.03102      367.03102      0              1882.5288      389.88475     -1905.3825      0              0              29191582       29191582     
Loop time of 2.124e-06 on 4 procs for 0 steps with 4 atoms

70.6% CPU use with 4 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   |            | 2.124e-06  |            |       |100.00

Nlocal:              1 ave           4 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:            549 ave         550 max         546 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:          121.5 ave         486 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 486
Ave neighs/atom = 121.5
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
