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
# Created 2010-11-28

# General parameters

variable	sname index CH4fc.ang

units		real
newton		on
boundary	p p p

atom_style      electron

read_data       data.${sname}
read_data       data.CH4fc.ang
Reading data file ...
  orthogonal box = (-529.17725 -529.17725 -529.17725) to (529.17725 529.17725 529.17725)
  2 by 1 by 2 MPI processor grid
  reading atoms ...
  13 atoms
  read_data CPU = 0.000 seconds

pair_style      eff/cut 1000.0 limit/eradius pressure/evirials
pair_coeff      * *

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]

comm_modify	vel yes
timestep 0.0001

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          10
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 3 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 = 1002
  ghost atom cutoff = 1002
  binsize = 501, bins = 3 3 3
  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
Per MPI rank memory allocation (min/avg/max) = 4.387 | 4.387 | 4.387 Mbytes
   Step         TotEng         PotEng         KinEng         v_eke         v_epauli      v_estatics    v_errestrain       Temp          Press         v_press    
         0  -17700.537     -17700.537      0              20676.282      6270.6707     -44647.489      0              0              0.21737096     0.21737096   
Loop time of 2.41775e-06 on 4 procs for 0 steps with 13 atoms

113.7% 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   |            | 2.418e-06  |            |       |100.00

Nlocal:           3.25 ave           4 max           3 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:         152.75 ave         153 max         152 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Neighs:           19.5 ave          33 max           6 min
Histogram: 1 0 0 1 0 0 1 0 0 1

Total # of neighbors = 78
Ave neighs/atom = 6
Neighbor list builds = 0
Dangerous builds = 0


Total wall time: 0:00:00
