# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.56700000166893*${_u_distance}
variable latticeconst_converted equal 3.56700000166893*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56700000166893
Lattice spacing in x,y,z = 3.567 3.567 3.567
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.67 35.67 35.67)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000874996 secs

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.meam' C
mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45384.6853267038    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*1*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.6853267038*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.6853267038 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, 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) = 44.3 | 44.3 | 44.3 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58698.255   -58698.255       -58960       -58960       253.15       253.15    45384.685    45384.685    6160.0673    6160.0673 
    1000   -58406.463   -58406.463   -58672.936   -58672.936    257.72311    257.72311    45741.582    45741.582   -2165.5313   -2165.5313 
Loop time of 317.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.272 ns/day, 88.157 hours/ns, 3.151 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 316.27     | 316.27     | 316.27     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19002    | 0.19002    | 0.19002    |   0.0 |  0.06
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.84261    | 0.84261    | 0.84261    |   0.0 |  0.27
Other   |            | 0.06617    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    760000 ave 760000 max 760000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58406.463   -58406.463   -58672.936   -58672.936    257.72311    257.72311    45741.582    45741.582   -2165.5313   -2165.5313 
    2000   -58434.363   -58434.363   -58689.176   -58689.176    246.44529    246.44529    45702.848    45702.848   -58.723322   -58.723322 
Loop time of 325.594 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.265 ns/day, 90.443 hours/ns, 3.071 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 324.36     | 324.36     | 324.36     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16424    | 0.16424    | 0.16424    |   0.0 |  0.05
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.97002    | 0.97002    | 0.97002    |   0.0 |  0.30
Other   |            | 0.09739    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759927 ave 759927 max 759927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 189.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58434.363   -58434.363   -58689.176   -58689.176    246.44529    246.44529    45702.848    45702.848   -58.723322   -58.723322 
    3000   -58421.334   -58421.334   -58684.113   -58684.113     254.1507     254.1507    45698.554    45698.554    957.71781    957.71781 
Loop time of 324.933 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.266 ns/day, 90.259 hours/ns, 3.078 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 323.56     | 323.56     | 323.56     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24175    | 0.24175    | 0.24175    |   0.0 |  0.07
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.91773    | 0.91773    | 0.91773    |   0.0 |  0.28
Other   |            | 0.2175     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759952 ave 759952 max 759952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.5199e+06 ave 1.5199e+06 max 1.5199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519904
Ave neighs/atom = 189.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58421.334   -58421.334   -58684.113   -58684.113     254.1507     254.1507    45698.554    45698.554    957.71781    957.71781 
    4000   -58426.282   -58426.282   -58686.015   -58686.015    251.20367    251.20367    45716.024    45716.024   -903.40462   -903.40462 
Loop time of 325.564 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.265 ns/day, 90.435 hours/ns, 3.072 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 324.21     | 324.21     | 324.21     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2819     | 0.2819     | 0.2819     |   0.0 |  0.09
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 1.0115     | 1.0115     | 1.0115     |   0.0 |  0.31
Other   |            | 0.05795    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759908 ave 759908 max 759908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519816
Ave neighs/atom = 189.977
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58426.282   -58426.282   -58686.015   -58686.015    251.20367    251.20367    45716.024    45716.024   -903.40462   -903.40462 
    5000   -58427.684   -58427.684   -58689.553   -58689.553    253.26968    253.26968    45699.734    45699.734    466.76028    466.76028 
Loop time of 324.798 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.266 ns/day, 90.222 hours/ns, 3.079 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 323.53     | 323.53     | 323.53     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20192    | 0.20192    | 0.20192    |   0.0 |  0.06
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 1.0108     | 1.0108     | 1.0108     |   0.0 |  0.31
Other   |            | 0.05773    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759927 ave 759927 max 759927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 189.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.503002475337, Press = -445.447779656932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58427.684   -58427.684   -58689.553   -58689.553    253.26968    253.26968    45699.734    45699.734    466.76028    466.76028 
    6000   -58421.775   -58421.775   -58685.397   -58685.397    254.96502    254.96502    45690.764    45690.764    1645.1353    1645.1353 
Loop time of 321.525 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.269 ns/day, 89.312 hours/ns, 3.110 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 320.17     | 320.17     | 320.17     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3213     | 0.3213     | 0.3213     |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.93974    | 0.93974    | 0.93974    |   0.0 |  0.29
Other   |            | 0.09752    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759931 ave 759931 max 759931 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519862
Ave neighs/atom = 189.983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.859968326795, Press = 36.8091740658021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58421.775   -58421.775   -58685.397   -58685.397    254.96502    254.96502    45690.764    45690.764    1645.1353    1645.1353 
    7000   -58430.023   -58430.023   -58687.635   -58687.635    249.15294    249.15294    45746.084    45746.084   -4074.0063   -4074.0063 
Loop time of 315.858 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.274 ns/day, 87.738 hours/ns, 3.166 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.37     | 314.37     | 314.37     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28199    | 0.28199    | 0.28199    |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 1.0222     | 1.0222     | 1.0222     |   0.0 |  0.32
Other   |            | 0.1809     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759917 ave 759917 max 759917 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519834
Ave neighs/atom = 189.979
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.073713664351, Press = -18.8404256356905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58430.023   -58430.023   -58687.635   -58687.635    249.15294    249.15294    45746.084    45746.084   -4074.0063   -4074.0063 
    8000   -58421.355   -58421.355   -58685.052   -58685.052    255.03776    255.03776    45684.422    45684.422    2298.1166    2298.1166 
Loop time of 325.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.265 ns/day, 90.468 hours/ns, 3.070 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 324.29     | 324.29     | 324.29     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23101    | 0.23101    | 0.23101    |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 1.0169     | 1.0169     | 1.0169     |   0.0 |  0.31
Other   |            | 0.1473     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759893 ave 759893 max 759893 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519786
Ave neighs/atom = 189.973
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.104584763691, Press = -15.3083002449759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58421.355   -58421.355   -58685.052   -58685.052    255.03776    255.03776    45684.422    45684.422    2298.1166    2298.1166 
    9000   -58428.706   -58428.706   -58687.234   -58687.234    250.03864    250.03864     45705.95     45705.95   -109.08421   -109.08421 
Loop time of 326.968 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.264 ns/day, 90.824 hours/ns, 3.058 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 325.8      | 325.8      | 325.8      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15775    | 0.15775    | 0.15775    |   0.0 |  0.05
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.91479    | 0.91479    | 0.91479    |   0.0 |  0.28
Other   |            | 0.09699    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759931 ave 759931 max 759931 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519862
Ave neighs/atom = 189.983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.069278144047, Press = 4.73820220456736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58428.706   -58428.706   -58687.234   -58687.234    250.03864    250.03864     45705.95     45705.95   -109.08421   -109.08421 
   10000   -58425.438   -58425.438    -58689.48    -58689.48    255.37086    255.37086    45713.203    45713.203   -809.73429   -809.73429 
Loop time of 316.124 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.273 ns/day, 87.812 hours/ns, 3.163 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.89     | 314.89     | 314.89     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28183    | 0.28183    | 0.28183    |   0.0 |  0.09
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.89107    | 0.89107    | 0.89107    |   0.0 |  0.28
Other   |            | 0.05732    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759913 ave 759913 max 759913 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519826
Ave neighs/atom = 189.978
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.138245777865, Press = -7.47145951732843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58425.438   -58425.438    -58689.48    -58689.48    255.37086    255.37086    45713.203    45713.203   -809.73429   -809.73429 
   11000   -58421.027   -58421.027   -58685.372   -58685.372    255.66494    255.66494    45692.651    45692.651    1496.5758    1496.5758 
Loop time of 308.619 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.280 ns/day, 85.727 hours/ns, 3.240 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 307.33     | 307.33     | 307.33     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22134    | 0.22134    | 0.22134    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.94206    | 0.94206    | 0.94206    |   0.0 |  0.31
Other   |            | 0.1277     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759928 ave 759928 max 759928 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519856
Ave neighs/atom = 189.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.104612466745, Press = -0.640520737628694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58421.027   -58421.027   -58685.372   -58685.372    255.66494    255.66494    45692.651    45692.651    1496.5758    1496.5758 
   12000   -58426.618   -58426.618    -58684.71    -58684.71    249.61739    249.61739    45744.461    45744.461   -3584.6023   -3584.6023 
Loop time of 302.682 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.078 hours/ns, 3.304 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 301.3      | 301.3      | 301.3      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37243    | 0.37243    | 0.37243    |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.95186    | 0.95186    | 0.95186    |   0.0 |  0.31
Other   |            | 0.05749    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759939 ave 759939 max 759939 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519878
Ave neighs/atom = 189.985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.254420312778, Press = 6.34742685816447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58426.618   -58426.618    -58684.71    -58684.71    249.61739    249.61739    45744.461    45744.461   -3584.6023   -3584.6023 
   13000   -58420.288   -58420.288   -58682.775   -58682.775    253.86799    253.86799    45709.234    45709.234    108.72061    108.72061 
Loop time of 335.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.258 ns/day, 93.070 hours/ns, 2.985 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 333.61     | 333.61     | 333.61     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26241    | 0.26241    | 0.26241    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 1.0616     | 1.0616     | 1.0616     |   0.0 |  0.32
Other   |            | 0.1179     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759919 ave 759919 max 759919 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519838
Ave neighs/atom = 189.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.327369103276, Press = -13.4721035110572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58420.288   -58420.288   -58682.775   -58682.775    253.86799    253.86799    45709.234    45709.234    108.72061    108.72061 
   14000   -58429.403   -58429.403   -58689.645   -58689.645    251.69642    251.69642    45684.673    45684.673    1713.6432    1713.6432 
Loop time of 347.104 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.249 ns/day, 96.418 hours/ns, 2.881 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 346.03     | 346.03     | 346.03     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14302    | 0.14302    | 0.14302    |   0.0 |  0.04
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.82966    | 0.82966    | 0.82966    |   0.0 |  0.24
Other   |            | 0.09776    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759915 ave 759915 max 759915 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519830
Ave neighs/atom = 189.979
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.33531925268, Press = 2.67499820858001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58429.403   -58429.403   -58689.645   -58689.645    251.69642    251.69642    45684.673    45684.673    1713.6432    1713.6432 
   15000   -58423.304   -58423.304    -58686.12    -58686.12    254.18598    254.18598    45725.452    45725.452   -1683.6112   -1683.6112 
Loop time of 345.042 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 95.845 hours/ns, 2.898 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 343.8      | 343.8      | 343.8      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24649    | 0.24649    | 0.24649    |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.89955    | 0.89955    | 0.89955    |   0.0 |  0.26
Other   |            | 0.0975     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759929 ave 759929 max 759929 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519858
Ave neighs/atom = 189.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.281554336567, Press = -1.15183796641229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58423.304   -58423.304    -58686.12    -58686.12    254.18598    254.18598    45725.452    45725.452   -1683.6112   -1683.6112 
   16000   -58431.233   -58431.233   -58690.856   -58690.856     251.0975     251.0975    45692.078    45692.078     976.5611     976.5611 
Loop time of 344.767 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.251 ns/day, 95.769 hours/ns, 2.901 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 343.37     | 343.37     | 343.37     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31309    | 0.31309    | 0.31309    |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.94204    | 0.94204    | 0.94204    |   0.0 |  0.27
Other   |            | 0.1447     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759919 ave 759919 max 759919 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519838
Ave neighs/atom = 189.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.153781639683, Press = -3.20017009466399
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58431.233   -58431.233   -58690.856   -58690.856     251.0975     251.0975    45692.078    45692.078     976.5611     976.5611 
   17000   -58425.437   -58425.437   -58688.625   -58688.625    254.54597    254.54597    45703.794    45703.794   -35.554411   -35.554411 
Loop time of 334.722 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.258 ns/day, 92.978 hours/ns, 2.988 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 333.62     | 333.62     | 333.62     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23714    | 0.23714    | 0.23714    |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.78968    | 0.78968    | 0.78968    |   0.0 |  0.24
Other   |            | 0.07796    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759909 ave 759909 max 759909 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519818
Ave neighs/atom = 189.977
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.125022343679, Press = 2.19067955955416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58425.437   -58425.437   -58688.625   -58688.625    254.54597    254.54597    45703.794    45703.794   -35.554411   -35.554411 
   18000    -58429.15    -58429.15   -58686.373   -58686.373    248.77664    248.77664    45739.248    45739.248    -3278.134    -3278.134 
Loop time of 336.58 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.257 ns/day, 93.495 hours/ns, 2.971 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.98     | 334.98     | 334.98     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42327    | 0.42327    | 0.42327    |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 1.0404     | 1.0404     | 1.0404     |   0.0 |  0.31
Other   |            | 0.1383     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759916 ave 759916 max 759916 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519832
Ave neighs/atom = 189.979
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.030863611848, Press = -6.40829493445213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -58429.15    -58429.15   -58686.373   -58686.373    248.77664    248.77664    45739.248    45739.248    -3278.134    -3278.134 
   19000   -58428.224   -58428.224   -58691.034   -58691.034    254.18037    254.18037    45662.583    45662.583    3774.1817    3774.1817 
Loop time of 338.283 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.255 ns/day, 93.967 hours/ns, 2.956 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.21     | 337.21     | 337.21     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17305    | 0.17305    | 0.17305    |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.82201    | 0.82201    | 0.82201    |   0.0 |  0.24
Other   |            | 0.07836    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759914 ave 759914 max 759914 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519828
Ave neighs/atom = 189.978
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.032619414595, Press = -1.78292421053951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58428.224   -58428.224   -58691.034   -58691.034    254.18037    254.18037    45662.583    45662.583    3774.1817    3774.1817 
   20000   -58424.596   -58424.596   -58686.566   -58686.566    253.36792    253.36792    45717.363    45717.363   -1121.9191   -1121.9191 
Loop time of 336.144 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.257 ns/day, 93.373 hours/ns, 2.975 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.97     | 334.97     | 334.97     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22327    | 0.22327    | 0.22327    |   0.0 |  0.07
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.87133    | 0.87133    | 0.87133    |   0.0 |  0.26
Other   |            | 0.07799    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759945 ave 759945 max 759945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519890
Ave neighs/atom = 189.986
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.998486286246, Press = 1.43083348171145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58424.596   -58424.596   -58686.566   -58686.566    253.36792    253.36792    45717.363    45717.363   -1121.9191   -1121.9191 
   21000   -58429.481   -58429.481   -58686.769   -58686.769    248.83872    248.83872    45706.433    45706.433   -223.68264   -223.68264 
Loop time of 313.234 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.276 ns/day, 87.009 hours/ns, 3.193 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 312.04     | 312.04     | 312.04     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20294    | 0.20294    | 0.20294    |   0.0 |  0.06
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.85085    | 0.85085    | 0.85085    |   0.0 |  0.27
Other   |            | 0.1382     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759917 ave 759917 max 759917 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519834
Ave neighs/atom = 189.979
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.997490751251, Press = -3.7525856594419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58429.481   -58429.481   -58686.769   -58686.769    248.83872    248.83872    45706.433    45706.433   -223.68264   -223.68264 
   22000   -58424.178   -58424.178   -58685.995   -58685.995    253.21942    253.21942    45684.174    45684.174    2058.5722    2058.5722 
Loop time of 309.201 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.279 ns/day, 85.889 hours/ns, 3.234 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 307.87     | 307.87     | 307.87     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28213    | 0.28213    | 0.28213    |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.90897    | 0.90897    | 0.90897    |   0.0 |  0.29
Other   |            | 0.1381     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759926 ave 759926 max 759926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519852
Ave neighs/atom = 189.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.974578420631, Press = 0.535040495394544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58424.178   -58424.178   -58685.995   -58685.995    253.21942    253.21942    45684.174    45684.174    2058.5722    2058.5722 
   23000   -58426.486   -58426.486   -58690.071   -58690.071    254.92989    254.92989    45732.073    45732.073   -2803.4968   -2803.4968 
Loop time of 309.242 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.279 ns/day, 85.901 hours/ns, 3.234 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 308.13     | 308.13     | 308.13     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24102    | 0.24102    | 0.24102    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.79735    | 0.79735    | 0.79735    |   0.0 |  0.26
Other   |            | 0.07785    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759918 ave 759918 max 759918 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519836
Ave neighs/atom = 189.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.969573442805, Press = -0.357505881315824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58426.486   -58426.486   -58690.071   -58690.071    254.92989    254.92989    45732.073    45732.073   -2803.4968   -2803.4968 
   24000   -58424.015   -58424.015     -58686.4     -58686.4    253.76885    253.76885    45687.346    45687.346    1810.6849    1810.6849 
Loop time of 308.471 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.280 ns/day, 85.686 hours/ns, 3.242 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 307.08     | 307.08     | 307.08     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23485    | 0.23485    | 0.23485    |   0.0 |  0.08
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 1.0361     | 1.0361     | 1.0361     |   0.0 |  0.34
Other   |            | 0.1179     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759927 ave 759927 max 759927 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 189.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.995598683869, Press = -5.28338052769038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58424.015   -58424.015     -58686.4     -58686.4    253.76885    253.76885    45687.346    45687.346    1810.6849    1810.6849 
   25000    -58418.22    -58418.22   -58681.213   -58681.213    254.35712    254.35712    45687.885    45687.885    2257.3597    2257.3597 
Loop time of 307.202 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.281 ns/day, 85.334 hours/ns, 3.255 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 305.94     | 305.94     | 305.94     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2029     | 0.2029     | 0.2029     |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.92084    | 0.92084    | 0.92084    |   0.0 |  0.30
Other   |            | 0.1381     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759921 ave 759921 max 759921 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519842
Ave neighs/atom = 189.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.020510960436, Press = 4.41699848512021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -58418.22    -58418.22   -58681.213   -58681.213    254.35712    254.35712    45687.885    45687.885    2257.3597    2257.3597 
   26000   -58428.544   -58428.544   -58690.331   -58690.331    253.19068    253.19068    45724.162    45724.162    -2119.857    -2119.857 
Loop time of 310.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.278 ns/day, 86.222 hours/ns, 3.222 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 309.32     | 309.32     | 309.32     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24252    | 0.24252    | 0.24252    |   0.0 |  0.08
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.73892    | 0.73892    | 0.73892    |   0.0 |  0.24
Other   |            | 0.09783    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759905 ave 759905 max 759905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519810
Ave neighs/atom = 189.976
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.073351279185, Press = -1.32592942760627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58428.544   -58428.544   -58690.331   -58690.331    253.19068    253.19068    45724.162    45724.162    -2119.857    -2119.857 
   27000     -58425.6     -58425.6   -58685.268   -58685.268    251.14073    251.14073    45691.898    45691.898    1424.2947    1424.2947 
Loop time of 310.667 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.278 ns/day, 86.296 hours/ns, 3.219 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 309.42     | 309.42     | 309.42     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23174    | 0.23174    | 0.23174    |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.90003    | 0.90003    | 0.90003    |   0.0 |  0.29
Other   |            | 0.1179     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759926 ave 759926 max 759926 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519852
Ave neighs/atom = 189.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.107799323164, Press = -1.19847918617078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000     -58425.6     -58425.6   -58685.268   -58685.268    251.14073    251.14073    45691.898    45691.898    1424.2947    1424.2947 
   28000    -58429.37    -58429.37    -58689.32    -58689.32    251.41477    251.41477    45706.352    45706.352   -330.64016   -330.64016 
Loop time of 300.225 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.288 ns/day, 83.396 hours/ns, 3.331 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 298.77     | 298.77     | 298.77     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30278    | 0.30278    | 0.30278    |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 1.0008     | 1.0008     | 1.0008     |   0.0 |  0.33
Other   |            | 0.1502     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759940 ave 759940 max 759940 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519880
Ave neighs/atom = 189.985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.141529349864, Press = 0.817727204710113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -58429.37    -58429.37    -58689.32    -58689.32    251.41477    251.41477    45706.352    45706.352   -330.64016   -330.64016 
   29000   -58424.965   -58424.965   -58684.064   -58684.064    250.59179    250.59179    45728.038    45728.038   -1947.7983   -1947.7983 
Loop time of 287.506 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.301 ns/day, 79.863 hours/ns, 3.478 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 286.55     | 286.55     | 286.55     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18528    | 0.18528    | 0.18528    |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.70908    | 0.70908    | 0.70908    |   0.0 |  0.25
Other   |            | 0.05854    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759928 ave 759928 max 759928 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519856
Ave neighs/atom = 189.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.142675579193, Press = -3.5332654973335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58424.965   -58424.965   -58684.064   -58684.064    250.59179    250.59179    45728.038    45728.038   -1947.7983   -1947.7983 
   30000   -58428.015   -58428.015   -58691.051   -58691.051    254.39823    254.39823    45656.149    45656.149    4422.5125    4422.5125 
Loop time of 280.29 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.308 ns/day, 77.858 hours/ns, 3.568 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 279.11     | 279.11     | 279.11     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19204    | 0.19204    | 0.19204    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.89009    | 0.89009    | 0.89009    |   0.0 |  0.32
Other   |            | 0.09759    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759918 ave 759918 max 759918 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519836
Ave neighs/atom = 189.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45705.5541951121

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0