LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Demonstrate MLIAP/PyTorch interface to linear ACE potential

# Initialize simulation

variable        nsteps index 100
variable        nrep equal 4
variable        a equal 3.316
units           metal

# generate the box and atom positions using a BCC lattice

variable nx equal ${nrep}
variable nx equal 4
variable ny equal ${nrep}
variable ny equal 4
variable nz equal ${nrep}
variable nz equal 4

boundary        p p p

lattice         bcc $a
lattice         bcc 3.316
Lattice spacing in x,y,z = 3.316 3.316 3.316
region          box block 0 ${nx} 0 ${ny} 0 ${nz}
region          box block 0 4 0 ${ny} 0 ${nz}
region          box block 0 4 0 4 0 ${nz}
region          box block 0 4 0 4 0 4
create_box      1 box
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
  1 by 2 by 2 MPI processor grid
create_atoms    1 box
Created 128 atoms
  using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
  create_atoms CPU = 0.000 seconds

mass 1 180.88

# choose potential

pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
Loading python model complete.
pair_coeff * * Ta


# Setup output

compute  eatom all pe/atom
compute  energy all reduce sum c_eatom

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

thermo_style    custom step temp epair c_energy etotal press v_press
thermo          10
thermo_modify norm yes

# Set up NVE run

timestep 0.5e-3
neighbor 1.0 bin
neigh_modify once no every 1 delay 0 check yes

# Run MD

velocity all create 300.0 4928459 loop geom
fix 1 all nve

# Uncomment dumps commands for visualization
#dump            0 all cfg 10 min.*.cfg mass type xs ys zs
#dump_modify     0 element Ta

run             ${nsteps}
run             100
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.684
  ghost atom cutoff = 10.684
  binsize = 5.3419999, bins = 3 3 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair mliap, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3029 | 3029 | 3029 Mbytes
   Step          Temp          E_pair        c_energy        TotEng         Press         v_press    
         0   300           -10.799771     -10.799771     -10.761296     -124096.28      124096.28    
        10   297.05593     -10.799394     -10.799394     -10.761296     -124021.81      124021.81    
        20   293.90126     -10.798989     -10.798989     -10.761296     -123931.98      123931.98    
        30   290.75573     -10.798586     -10.798586     -10.761296     -123830.65      123830.65    
        40   287.87299     -10.798216     -10.798216     -10.761296     -123723.2       123723.2     
        50   285.52822     -10.797915     -10.797915     -10.761296     -123616.33      123616.33    
        60   283.89424     -10.806252     -10.806252     -10.769843     -123186.35      123186.35    
        70   283.0133      -10.814468     -10.814468     -10.778171     -122622.74      122622.74    
        80   283.82159     -10.850734     -10.850734     -10.814333     -121100.05      121100.05    
        90   285.70388     -10.87694      -10.87694      -10.840299     -119481.05      119481.05    
       100   289.39        -10.889368     -10.889368     -10.852253     -118417.49      118417.49    
Loop time of 1.42477 on 4 procs for 100 steps with 128 atoms

Performance: 3.032 ns/day, 7.915 hours/ns, 70.187 timesteps/s, 8.984 katom-step/s
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3575     | 1.3845     | 1.4057     |   1.7 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016517   | 0.03758    | 0.064384   |  10.0 |  2.64
Output  | 0.0016464  | 0.0016915  | 0.0017802  |   0.1 |  0.12
Modify  | 0.00010363 | 0.00011648 | 0.00012936 |   0.0 |  0.01
Other   |            | 0.0008911  |            |       |  0.06

Nlocal:             32 ave          32 max          32 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:           1499 ave        1499 max        1499 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:         9024 ave        9024 max        9024 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 36096
Ave neighs/atom = 282
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:03
