LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-372-g51d104975a)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Test of MEAM potential for HGa

# ------------------------ INITIALIZATION ----------------------------
units           metal
dimension       3
boundary        p       p       p
atom_style      atomic
variable latparam equal 4.646
variable ncell equal 3

# ----------------------- ATOM DEFINITION ----------------------------
region          box block -4 4 -4 4 -4 4
create_box      2 box
Created orthogonal box = (-4 -4 -4) to (4 4 4)
  1 by 2 by 2 MPI processor grid

#

include potential.mod
# NOTE: This script can be modified for different pair styles
# See in.elastic for more info.

variable Pu string H
print "potential chosen ${Pu}"
potential chosen H
# Choose potential
pair_style meam/ms
print		"we just executed"
we just executed

pair_coeff      * * library.msmeam ${Pu} Ga4  HGa.msmeam ${Pu} Ga4
pair_coeff      * * library.msmeam H Ga4  HGa.msmeam ${Pu} Ga4
pair_coeff      * * library.msmeam H Ga4  HGa.msmeam H Ga4
Reading MEAM library file library.msmeam with DATE: 2018-09-22
# Setup neighbor style
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Setup minimization style
variable dmax equal 1.0e-2
min_style	     cg
min_modify	     dmax ${dmax} line quadratic
min_modify	     dmax 0.01 line quadratic
compute eng all pe/atom
compute eatoms all reduce sum c_eng

# Setup output
thermo		100
thermo_style custom step temp etotal  press pxx pyy pzz pxy pxz pyz lx ly lz vol c_eatoms
thermo_modify norm yes
create_atoms    1 single 0 0 0  units box
Created 1 atoms
  using box units in orthogonal box = (-4 -4 -4) to (4 4 4)
  create_atoms CPU = 0.000 seconds
create_atoms    2 single 2.2 0 0  units box
Created 1 atoms
  using box units in orthogonal box = (-4 -4 -4) to (4 4 4)
  create_atoms CPU = 0.000 seconds
create_atoms    2 single 0.3 2.3 0  units box
Created 1 atoms
  using box units in orthogonal box = (-4 -4 -4) to (4 4 4)
  create_atoms CPU = 0.000 seconds
# ---------- Define Settings ---------------------
variable        teng equal "c_eatoms"
compute pot_energy all pe/atom
compute stress all stress/atom NULL
dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
run     1
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.9
  ghost atom cutoff = 6.9
  binsize = 3.45, bins = 3 3 3
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/ms, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/ms, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 7.965 | 8.123 | 8.594 Mbytes
   Step          Temp          TotEng         Press           Pxx            Pyy            Pzz            Pxy            Pxz            Pyz             Lx             Ly             Lz           Volume        c_eatoms   
         0   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
         1   0              15.438614      491542.52      839006.02      635621.55      0              80225.587      0              0              8              8              8              512            15.438614    
Loop time of 0.000328503 on 4 procs for 1 steps with 3 atoms

Performance: 263.011 ns/day, 0.091 hours/ns, 3044.110 timesteps/s, 9.132 katom-step/s
75.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0001419  | 0.0001471  | 0.00015891 |   0.0 | 44.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 2.2092e-05 | 2.8424e-05 | 3.667e-05  |   0.0 |  8.65
Output  | 8.6275e-05 | 0.00010558 | 0.0001422  |   0.0 | 32.14
Modify  | 1.093e-06  | 2.4148e-06 | 5.651e-06  |   0.0 |  0.74
Other   |            | 4.498e-05  |            |       | 13.69

Nlocal:           0.75 ave           3 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost:          38.25 ave          42 max          36 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Neighs:           1.75 ave           7 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 1
FullNghs:          3.5 ave          14 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 1

Total # of neighbors = 14
Ave neighs/atom = 4.6666667
Neighbor list builds = 0
Dangerous builds = 0
#write_data      data.msmeam

print "All done!"
All done!
Total wall time: 0:00:00
