# 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 3.566999986767769*${_u_distance}
variable latticeconst_converted equal 3.566999986767769*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56699998676777
Lattice spacing in x,y,z = 3.5670000 3.5670000 3.5670000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670000 35.670000 35.670000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_000
pair_coeff * * C
#=== END kim_interactions ====================================


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 45384.6847579196    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6847579196/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6847579196/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6847579196/(1*1*${_u_distance})
variable      V0_metal equal 45384.6847579196/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.6847579196*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.6847579196 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
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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     6160.123     6160.123 
    1000   -58406.463   -58406.463   -58672.936   -58672.936    257.72311    257.72311    45741.582    45741.582     -2165.53     -2165.53 
Loop time of 157.917 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.547 ns/day, 43.866 hours/ns, 6.332 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.34     | 157.34     | 157.34     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10657    | 0.10657    | 0.10657    |   0.0 |  0.07
Output  | 6.72e-05   | 6.72e-05   | 6.72e-05   |   0.0 |  0.00
Modify  | 0.41195    | 0.41195    | 0.41195    |   0.0 |  0.26
Other   |            | 0.05854    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.52000e+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 = 190.00000
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) = 11.89 | 11.89 | 11.89 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     -2165.53     -2165.53 
    2000   -58434.363   -58434.363   -58689.176   -58689.176    246.44529    246.44529    45702.848    45702.848    -58.72285    -58.72285 
Loop time of 160.393 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.539 ns/day, 44.554 hours/ns, 6.235 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.89     | 159.89     | 159.89     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090077   | 0.090077   | 0.090077   |   0.0 |  0.06
Output  | 5.96e-05   | 5.96e-05   | 5.96e-05   |   0.0 |  0.00
Modify  | 0.3552     | 0.3552     | 0.3552     |   0.0 |  0.22
Other   |            | 0.05885    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.98175
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) = 11.89 | 11.89 | 11.89 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    -58.72285    -58.72285 
    3000   -58421.334   -58421.334   -58684.113   -58684.113     254.1507     254.1507    45698.554    45698.554    957.71493    957.71493 
Loop time of 159.127 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.543 ns/day, 44.202 hours/ns, 6.284 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.68     | 158.68     | 158.68     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09527    | 0.09527    | 0.09527    |   0.0 |  0.06
Output  | 5.9e-05    | 5.9e-05    | 5.9e-05    |   0.0 |  0.00
Modify  | 0.31152    | 0.31152    | 0.31152    |   0.0 |  0.20
Other   |            | 0.04453    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51990e+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 = 189.98800
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) = 11.89 | 11.89 | 11.89 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    957.71493    957.71493 
    4000   -58426.282   -58426.282   -58686.015   -58686.015    251.20367    251.20367    45716.024    45716.024   -903.40141   -903.40141 
Loop time of 158.413 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.545 ns/day, 44.004 hours/ns, 6.313 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.93     | 157.93     | 157.93     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086844   | 0.086844   | 0.086844   |   0.0 |  0.05
Output  | 4.27e-05   | 4.27e-05   | 4.27e-05   |   0.0 |  0.00
Modify  | 0.33436    | 0.33436    | 0.33436    |   0.0 |  0.21
Other   |            | 0.05874    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.97700
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) = 11.89 | 11.89 | 11.89 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   -903.40141   -903.40141 
    5000   -58427.684   -58427.684   -58689.553   -58689.553    253.26968    253.26968    45699.734    45699.734    466.75772    466.75772 
Loop time of 162.933 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.530 ns/day, 45.259 hours/ns, 6.137 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.38     | 162.38     | 162.38     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1127     | 0.1127     | 0.1127     |   0.0 |  0.07
Output  | 4.81e-05   | 4.81e-05   | 4.81e-05   |   0.0 |  0.00
Modify  | 0.38445    | 0.38445    | 0.38445    |   0.0 |  0.24
Other   |            | 0.05488    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.98175
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 = 253.503001162365, Press = -445.446331665023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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    466.75772    466.75772 
    6000   -58421.775   -58421.775   -58685.397   -58685.397    254.96498    254.96498    45690.764    45690.764    1645.1379    1645.1379 
Loop time of 162.887 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.530 ns/day, 45.246 hours/ns, 6.139 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.35     | 162.35     | 162.35     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087025   | 0.087025   | 0.087025   |   0.0 |  0.05
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.4102     | 0.4102     | 0.4102     |   0.0 |  0.25
Other   |            | 0.04078    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.98275
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 = 252.859967534301, Press = 36.8091678186341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 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    254.96498    254.96498    45690.764    45690.764    1645.1379    1645.1379 
    7000   -58430.023   -58430.023   -58687.635   -58687.635    249.15298    249.15298    45746.084    45746.084   -4074.0202   -4074.0202 
Loop time of 159.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.540 ns/day, 44.411 hours/ns, 6.255 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.29     | 159.29     | 159.29     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086339   | 0.086339   | 0.086339   |   0.0 |  0.05
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.46732    | 0.46732    | 0.46732    |   0.0 |  0.29
Other   |            | 0.03842    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.97925
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 = 253.073712941005, Press = -18.8403177605168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 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    249.15298    249.15298    45746.084    45746.084   -4074.0202   -4074.0202 
    8000   -58421.355   -58421.355   -58685.051   -58685.051    255.03768    255.03768    45684.422    45684.422    2298.1273    2298.1273 
Loop time of 165.659 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.016 hours/ns, 6.036 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.15     | 165.15     | 165.15     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08662    | 0.08662    | 0.08662    |   0.0 |  0.05
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.36294    | 0.36294    | 0.36294    |   0.0 |  0.22
Other   |            | 0.05877    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.97325
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 = 253.104581900513, Press = -15.3080664780976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 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   -58685.051   -58685.051    255.03768    255.03768    45684.422    45684.422    2298.1273    2298.1273 
    9000   -58428.706   -58428.706   -58687.231   -58687.231    250.03612    250.03612     45705.95     45705.95   -108.86235   -108.86235 
Loop time of 168.531 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.513 ns/day, 46.814 hours/ns, 5.934 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.99     | 167.99     | 167.99     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1163     | 0.1163     | 0.1163     |   0.0 |  0.07
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.38779    | 0.38779    | 0.38779    |   0.0 |  0.23
Other   |            | 0.03891    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.98275
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 = 253.069275663452, Press = 4.73862346917042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 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   -58687.231   -58687.231    250.03612    250.03612     45705.95     45705.95   -108.86235   -108.86235 
   10000   -58425.439   -58425.439   -58689.483   -58689.483    255.37419    255.37419    45713.202    45713.202   -809.85487   -809.85487 
Loop time of 169.994 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.508 ns/day, 47.221 hours/ns, 5.883 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.45     | 169.45     | 169.45     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088772   | 0.088772   | 0.088772   |   0.0 |  0.05
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.39291    | 0.39291    | 0.39291    |   0.0 |  0.23
Other   |            | 0.0586     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.97825
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 = 253.138254985381, Press = -7.47251794105575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58425.439   -58425.439   -58689.483   -58689.483    255.37419    255.37419    45713.202    45713.202   -809.85487   -809.85487 
   11000   -58421.027   -58421.027   -58685.378   -58685.378    255.67129    255.67129    45692.659    45692.659    1495.5635    1495.5635 
Loop time of 164.624 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.525 ns/day, 45.729 hours/ns, 6.074 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.04     | 164.04     | 164.04     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12684    | 0.12684    | 0.12684    |   0.0 |  0.08
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.41461    | 0.41461    | 0.41461    |   0.0 |  0.25
Other   |            | 0.03892    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.98200
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 = 253.104676232983, Press = -0.642675539674653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 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   -58685.378   -58685.378    255.67129    255.67129    45692.659    45692.659    1495.5635    1495.5635 
   12000   -58426.615   -58426.615   -58684.593   -58684.593     249.5066     249.5066     45744.46     45744.46   -3575.3945   -3575.3945 
Loop time of 166.324 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.201 hours/ns, 6.012 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.84     | 165.84     | 165.84     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087984   | 0.087984   | 0.087984   |   0.0 |  0.05
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.36271    | 0.36271    | 0.36271    |   0.0 |  0.22
Other   |            | 0.03841    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 1519882
Ave neighs/atom = 189.98525
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 = 253.254275357269, Press = 6.36095727954723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58426.615   -58426.615   -58684.593   -58684.593     249.5066     249.5066     45744.46     45744.46   -3575.3945   -3575.3945 
   13000   -58420.297   -58420.297   -58682.867   -58682.867    253.94872    253.94872     45709.19     45709.19    104.24848    104.24848 
Loop time of 164.657 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.525 ns/day, 45.738 hours/ns, 6.073 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.12     | 164.12     | 164.12     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13625    | 0.13625    | 0.13625    |   0.0 |  0.08
Output  | 5.15e-05   | 5.15e-05   | 5.15e-05   |   0.0 |  0.00
Modify  | 0.36064    | 0.36064    | 0.36064    |   0.0 |  0.22
Other   |            | 0.03844    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.97950
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 = 253.327241552937, Press = -13.4566715005318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58420.297   -58420.297   -58682.867   -58682.867    253.94872    253.94872     45709.19     45709.19    104.24848    104.24848 
   14000   -58429.409   -58429.409   -58690.067   -58690.067    252.09854    252.09854    45684.652    45684.652    1678.9286    1678.9286 
Loop time of 161.826 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.534 ns/day, 44.952 hours/ns, 6.179 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.32     | 161.32     | 161.32     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086618   | 0.086618   | 0.086618   |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.38515    | 0.38515    | 0.38515    |   0.0 |  0.24
Other   |            | 0.03843    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.97950
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 = 253.336091586726, Press = 2.56325262939679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58429.409   -58429.409   -58690.067   -58690.067    252.09854    252.09854    45684.652    45684.652    1678.9286    1678.9286 
   15000   -58423.308   -58423.308     -58685.9     -58685.9    253.96939    253.96939    45725.438    45725.438   -1664.2617   -1664.2617 
Loop time of 156.557 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.552 ns/day, 43.488 hours/ns, 6.387 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.03     | 156.03     | 156.03     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11352    | 0.11352    | 0.11352    |   0.0 |  0.07
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.37349    | 0.37349    | 0.37349    |   0.0 |  0.24
Other   |            | 0.03928    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.97975
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 = 253.282558151269, Press = -1.51676874802942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58423.308   -58423.308     -58685.9     -58685.9    253.96939    253.96939    45725.438    45725.438   -1664.2617   -1664.2617 
   16000   -58430.525   -58430.525    -58690.83    -58690.83      251.757      251.757    45693.176    45693.176    801.63427    801.63427 
Loop time of 163.199 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.529 ns/day, 45.333 hours/ns, 6.127 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.59     | 162.59     | 162.59     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12288    | 0.12288    | 0.12288    |   0.0 |  0.08
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.42747    | 0.42747    | 0.42747    |   0.0 |  0.26
Other   |            | 0.06221    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.97950
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 = 253.156705805986, Press = -3.26260837391289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58430.525   -58430.525    -58690.83    -58690.83      251.757      251.757    45693.176    45693.176    801.63427    801.63427 
   17000   -58425.492   -58425.492   -58689.131   -58689.131    254.98201    254.98201    45700.692    45700.692     221.4587     221.4587 
Loop time of 164.414 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.526 ns/day, 45.671 hours/ns, 6.082 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.87     | 163.87     | 163.87     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10849    | 0.10849    | 0.10849    |   0.0 |  0.07
Output  | 4.31e-05   | 4.31e-05   | 4.31e-05   |   0.0 |  0.00
Modify  | 0.38069    | 0.38069    | 0.38069    |   0.0 |  0.23
Other   |            | 0.05858    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51980e+06 ave  1.5198e+06 max  1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519802
Ave neighs/atom = 189.97525
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 = 253.139410692348, Press = 1.89934543630232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58425.492   -58425.492   -58689.131   -58689.131    254.98201    254.98201    45700.692    45700.692     221.4587     221.4587 
   18000       -58431       -58431   -58690.077   -58690.077    250.56919    250.56919    45741.538    45741.538   -3893.5887   -3893.5887 
Loop time of 163.062 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.530 ns/day, 45.295 hours/ns, 6.133 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.56     | 162.56     | 162.56     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10676    | 0.10676    | 0.10676    |   0.0 |  0.07
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.36033    | 0.36033    | 0.36033    |   0.0 |  0.22
Other   |            | 0.03871    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.97850
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 = 253.045763366438, Press = -5.90789161493521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000       -58431       -58431   -58690.077   -58690.077    250.56919    250.56919    45741.538    45741.538   -3893.5887   -3893.5887 
   19000   -58428.038   -58428.038   -58686.682   -58686.682    250.15122    250.15122    45666.319    45666.319    3755.9393    3755.9393 
Loop time of 163.043 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.530 ns/day, 45.290 hours/ns, 6.133 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.42     | 162.42     | 162.42     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14675    | 0.14675    | 0.14675    |   0.0 |  0.09
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.41869    | 0.41869    | 0.41869    |   0.0 |  0.26
Other   |            | 0.05854    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 1519822
Ave neighs/atom = 189.97775
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 = 253.051264600883, Press = -2.35239163874319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58428.038   -58428.038   -58686.682   -58686.682    250.15122    250.15122    45666.319    45666.319    3755.9393    3755.9393 
   20000   -58423.178   -58423.178   -58689.213   -58689.213    257.29971    257.29971    45716.007    45716.007   -1087.4639   -1087.4639 
Loop time of 154.764 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.558 ns/day, 42.990 hours/ns, 6.461 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.29     | 154.29     | 154.29     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086969   | 0.086969   | 0.086969   |   0.0 |  0.06
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.35075    | 0.35075    | 0.35075    |   0.0 |  0.23
Other   |            | 0.03818    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 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 = 189.98225
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 = 253.023187794677, Press = 1.85587243095104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58423.178   -58423.178   -58689.213   -58689.213    257.29971    257.29971    45716.007    45716.007   -1087.4639   -1087.4639 
   21000   -58428.104   -58428.104    -58689.93    -58689.93     253.2284     253.2284    45712.402    45712.402    -947.2872    -947.2872 
Loop time of 151.693 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.570 ns/day, 42.137 hours/ns, 6.592 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.21     | 151.21     | 151.21     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086648   | 0.086648   | 0.086648   |   0.0 |  0.06
Output  | 6.83e-05   | 6.83e-05   | 6.83e-05   |   0.0 |  0.00
Modify  | 0.35428    | 0.35428    | 0.35428    |   0.0 |  0.23
Other   |            | 0.04397    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51980e+06 ave  1.5198e+06 max  1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519798
Ave neighs/atom = 189.97475
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 = 253.012309900744, Press = -3.21959503433169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.90 | 11.90 | 11.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58428.104   -58428.104    -58689.93    -58689.93     253.2284     253.2284    45712.402    45712.402    -947.2872    -947.2872 
   22000   -58423.744   -58423.744   -58687.337   -58687.337    254.93714    254.93714    45685.541    45685.541    2092.3792    2092.3792 
Loop time of 151.246 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.571 ns/day, 42.013 hours/ns, 6.612 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.79     | 150.79     | 150.79     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087496   | 0.087496   | 0.087496   |   0.0 |  0.06
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.32423    | 0.32423    | 0.32423    |   0.0 |  0.21
Other   |            | 0.04744    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51980e+06 ave  1.5198e+06 max  1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519800
Ave neighs/atom = 189.97500
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
45705.3327279751

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0