# 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 2.8809780031442638*${_u_distance}
variable latticeconst_converted equal 2.8809780031442638*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097800314426
Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780
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 (28.809780 28.809780 28.809780)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_000
pair_coeff * * Cr
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2161128496    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*1*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2161128496*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2161128496 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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8134.5883   -8134.5883        -8200        -8200       253.15       253.15    23912.216    23912.216    2921.8467    2921.8467 
    1000   -8067.3727   -8067.3727   -8132.8821   -8132.8821    253.52832    253.52832    24084.253    24084.253     3378.766     3378.766 
Loop time of 20.8971 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.135 ns/day, 5.805 hours/ns, 47.853 timesteps/s
96.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.777     | 20.777     | 20.777     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025966   | 0.025966   | 0.025966   |   0.0 |  0.12
Output  | 4.2e-05    | 4.2e-05    | 4.2e-05    |   0.0 |  0.00
Modify  | 0.083534   | 0.083534   | 0.083534   |   0.0 |  0.40
Other   |            | 0.01081    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8067.3727   -8067.3727   -8132.8821   -8132.8821    253.52832    253.52832    24084.253    24084.253     3378.766     3378.766 
    2000   -8066.2642   -8066.2642   -8132.8578   -8132.8578    257.72427    257.72427    24108.423    24108.423    1400.3107    1400.3107 
Loop time of 21.0523 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.104 ns/day, 5.848 hours/ns, 47.501 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.928     | 20.928     | 20.928     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026434   | 0.026434   | 0.026434   |   0.0 |  0.13
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.086746   | 0.086746   | 0.086746   |   0.0 |  0.41
Other   |            | 0.01076    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8066.2642   -8066.2642   -8132.8578   -8132.8578    257.72427    257.72427    24108.423    24108.423    1400.3107    1400.3107 
    3000   -8069.2541   -8069.2541   -8130.7811   -8130.7811    238.11595    238.11595    24109.289    24109.289    1120.7048    1120.7048 
Loop time of 24.7486 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.491 ns/day, 6.875 hours/ns, 40.406 timesteps/s
89.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.625     | 24.625     | 24.625     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026536   | 0.026536   | 0.026536   |   0.0 |  0.11
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.085591   | 0.085591   | 0.085591   |   0.0 |  0.35
Other   |            | 0.01122    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127992.0 ave      127992 max      127992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127992
Ave neighs/atom = 63.996000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8069.2541   -8069.2541   -8130.7811   -8130.7811    238.11595    238.11595    24109.289    24109.289    1120.7048    1120.7048 
    4000    -8065.397    -8065.397   -8134.1992   -8134.1992     266.2719     266.2719    24116.548    24116.548    612.18364    612.18364 
Loop time of 27.0234 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.197 ns/day, 7.506 hours/ns, 37.005 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.847     | 26.847     | 26.847     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026822   | 0.026822   | 0.026822   |   0.0 |  0.10
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.13031    | 0.13031    | 0.13031    |   0.0 |  0.48
Other   |            | 0.01947    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127980.0 ave      127980 max      127980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127980
Ave neighs/atom = 63.990000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8065.397    -8065.397   -8134.1992   -8134.1992     266.2719     266.2719    24116.548    24116.548    612.18364    612.18364 
    5000   -8069.3265   -8069.3265   -8134.6988   -8134.6988    252.99741    252.99741    24107.699    24107.699    990.06238    990.06238 
Loop time of 28.4884 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.033 ns/day, 7.913 hours/ns, 35.102 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.33      | 28.33      | 28.33      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034668   | 0.034668   | 0.034668   |   0.0 |  0.12
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.11278    | 0.11278    | 0.11278    |   0.0 |  0.40
Other   |            | 0.01107    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127982.0 ave      127982 max      127982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127982
Ave neighs/atom = 63.991000
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 = 247.834814464894, Press = -394.759114628749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8069.3265   -8069.3265   -8134.6988   -8134.6988    252.99741    252.99741    24107.699    24107.699    990.06238    990.06238 
    6000    -8066.372    -8066.372    -8133.542    -8133.542    259.95475    259.95475     24102.17     24102.17     1805.034     1805.034 
Loop time of 27.9813 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.088 ns/day, 7.773 hours/ns, 35.738 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    | 27.833     | 27.833     | 27.833     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026529   | 0.026529   | 0.026529   |   0.0 |  0.09
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.089971   | 0.089971   | 0.089971   |   0.0 |  0.32
Other   |            | 0.03141    |            |       |  0.11

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127980.0 ave      127980 max      127980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127980
Ave neighs/atom = 63.990000
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 = 252.338331911949, Press = -25.3228381935511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8066.372    -8066.372    -8133.542    -8133.542    259.95475    259.95475     24102.17     24102.17     1805.034     1805.034 
    7000    -8066.866    -8066.866   -8135.6686   -8135.6686    266.27345    266.27345     24085.53     24085.53    2743.1215    2743.1215 
Loop time of 25.3025 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.415 ns/day, 7.028 hours/ns, 39.522 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.175     | 25.175     | 25.175     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026438   | 0.026438   | 0.026438   |   0.0 |  0.10
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.089924   | 0.089924   | 0.089924   |   0.0 |  0.36
Other   |            | 0.01108    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127982.0 ave      127982 max      127982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127982
Ave neighs/atom = 63.991000
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 = 251.663858996659, Press = -12.0246774378176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8066.866    -8066.866   -8135.6686   -8135.6686    266.27345    266.27345     24085.53     24085.53    2743.1215    2743.1215 
    8000   -8068.4392   -8068.4392   -8135.0434   -8135.0434    257.76538    257.76538     24086.31     24086.31    2694.6589    2694.6589 
Loop time of 27.7598 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.112 ns/day, 7.711 hours/ns, 36.023 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    | 27.632     | 27.632     | 27.632     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026272   | 0.026272   | 0.026272   |   0.0 |  0.09
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.089885   | 0.089885   | 0.089885   |   0.0 |  0.32
Other   |            | 0.01119    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127998.0 ave      127998 max      127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999000
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 = 252.236331304598, Press = -10.9306986419965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8068.4392   -8068.4392   -8135.0434   -8135.0434    257.76538    257.76538     24086.31     24086.31    2694.6589    2694.6589 
    9000   -8066.8901   -8066.8901   -8131.4139   -8131.4139    249.71412    249.71412    24105.462    24105.462    1737.6396    1737.6396 
Loop time of 27.2736 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.168 ns/day, 7.576 hours/ns, 36.665 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.101     | 27.101     | 27.101     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026264   | 0.026264   | 0.026264   |   0.0 |  0.10
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.13474    | 0.13474    | 0.13474    |   0.0 |  0.49
Other   |            | 0.01114    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127984.0 ave      127984 max      127984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127984
Ave neighs/atom = 63.992000
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 = 252.447933199779, Press = -6.58389456244263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8066.8901   -8066.8901   -8131.4139   -8131.4139    249.71412    249.71412    24105.462    24105.462    1737.6396    1737.6396 
   10000   -8068.8352   -8068.8352   -8135.6669   -8135.6669    258.64562    258.64562    24118.507    24118.507    -81.97409    -81.97409 
Loop time of 26.3725 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.276 ns/day, 7.326 hours/ns, 37.918 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.209     | 26.209     | 26.209     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03255    | 0.03255    | 0.03255    |   0.0 |  0.12
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.1198     | 0.1198     | 0.1198     |   0.0 |  0.45
Other   |            | 0.01104    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127982.0 ave      127982 max      127982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127982
Ave neighs/atom = 63.991000
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 = 252.597090753105, Press = -4.92963824113891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8068.8352   -8068.8352   -8135.6669   -8135.6669    258.64562    258.64562    24118.507    24118.507    -81.97409    -81.97409 
   11000   -8065.1942   -8065.1942   -8131.2068   -8131.2068    255.47538    255.47538     24120.77     24120.77    845.55824    845.55824 
Loop time of 27.4311 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.150 ns/day, 7.620 hours/ns, 36.455 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.283     | 27.283     | 27.283     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026577   | 0.026577   | 0.026577   |   0.0 |  0.10
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.10997    | 0.10997    | 0.10997    |   0.0 |  0.40
Other   |            | 0.0111     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127982.0 ave      127982 max      127982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127982
Ave neighs/atom = 63.991000
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 = 253.027111631375, Press = -5.442584467377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8065.1942   -8065.1942   -8131.2068   -8131.2068    255.47538    255.47538     24120.77     24120.77    845.55824    845.55824 
   12000   -8066.9596   -8066.9596     -8132.87     -8132.87    255.08001    255.08001    24113.052    24113.052      967.058      967.058 
Loop time of 27.5278 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.139 ns/day, 7.647 hours/ns, 36.327 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    | 27.355     | 27.355     | 27.355     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036262   | 0.036262   | 0.036262   |   0.0 |  0.13
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.11004    | 0.11004    | 0.11004    |   0.0 |  0.40
Other   |            | 0.02641    |            |       |  0.10

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127980.0 ave      127980 max      127980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127980
Ave neighs/atom = 63.990000
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 = 252.996660503834, Press = -4.72980733074026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8066.9596   -8066.9596     -8132.87     -8132.87    255.08001    255.08001    24113.052    24113.052      967.058      967.058 
   13000    -8066.844    -8066.844   -8133.2597   -8133.2597    257.03579    257.03579    24113.116    24113.116    1072.2405    1072.2405 
Loop time of 25.4201 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.399 ns/day, 7.061 hours/ns, 39.339 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.273     | 25.273     | 25.273     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026401   | 0.026401   | 0.026401   |   0.0 |  0.10
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.10981    | 0.10981    | 0.10981    |   0.0 |  0.43
Other   |            | 0.01109    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127972.0 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986000
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 = 252.904253605408, Press = -4.36100795607428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -8066.844    -8066.844   -8133.2597   -8133.2597    257.03579    257.03579    24113.116    24113.116    1072.2405    1072.2405 
   14000   -8070.2377   -8070.2377   -8135.3433   -8135.3433    251.96541    251.96541    24090.089    24090.089    2380.0807    2380.0807 
Loop time of 26.0697 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.314 ns/day, 7.242 hours/ns, 38.359 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    | 25.943     | 25.943     | 25.943     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026294   | 0.026294   | 0.026294   |   0.0 |  0.10
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.089305   | 0.089305   | 0.089305   |   0.0 |  0.34
Other   |            | 0.01117    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127976.0 ave      127976 max      127976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127976
Ave neighs/atom = 63.988000
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 = 252.68499972242, Press = -2.45204042206084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8070.2377   -8070.2377   -8135.3433   -8135.3433    251.96541    251.96541    24090.089    24090.089    2380.0807    2380.0807 
   15000   -8068.2744   -8068.2744   -8134.0982   -8134.0982    254.74497    254.74497    24087.695    24087.695    2845.1287    2845.1287 
Loop time of 25.3933 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.402 ns/day, 7.054 hours/ns, 39.380 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.203     | 25.203     | 25.203     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046887   | 0.046887   | 0.046887   |   0.0 |  0.18
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.13204    | 0.13204    | 0.13204    |   0.0 |  0.52
Other   |            | 0.01099    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127990.0 ave      127990 max      127990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127990
Ave neighs/atom = 63.995000
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 = 252.680858865504, Press = -0.336864143196891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8068.2744   -8068.2744   -8134.0982   -8134.0982    254.74497    254.74497    24087.695    24087.695    2845.1287    2845.1287 
   16000   -8066.0444   -8066.0444   -8133.2391   -8133.2391    260.05052    260.05052    24105.349    24105.349    1648.8609    1648.8609 
Loop time of 26.9775 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.203 ns/day, 7.494 hours/ns, 37.068 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    | 26.846     | 26.846     | 26.846     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027308   | 0.027308   | 0.027308   |   0.0 |  0.10
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.092642   | 0.092642   | 0.092642   |   0.0 |  0.34
Other   |            | 0.01113    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127980.0 ave      127980 max      127980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127980
Ave neighs/atom = 63.990000
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 = 252.695845548475, Press = -0.631460493387903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8066.0444   -8066.0444   -8133.2391   -8133.2391    260.05052    260.05052    24105.349    24105.349    1648.8609    1648.8609 
   17000   -8068.5356   -8068.5356   -8133.3126   -8133.3126    250.69378    250.69378    24106.568    24106.568    1287.7782    1287.7782 
Loop time of 26.9573 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.205 ns/day, 7.488 hours/ns, 37.096 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.81      | 26.81      | 26.81      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026642   | 0.026642   | 0.026642   |   0.0 |  0.10
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.10927    | 0.10927    | 0.10927    |   0.0 |  0.41
Other   |            | 0.01121    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127982.0 ave      127982 max      127982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127982
Ave neighs/atom = 63.991000
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 = 252.777143360296, Press = -0.215467052792689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8068.5356   -8068.5356   -8133.3126   -8133.3126    250.69378    250.69378    24106.568    24106.568    1287.7782    1287.7782 
   18000   -8065.8947   -8065.8947   -8133.2287   -8133.2287    260.58951    260.58951    24105.155    24105.155    1567.0115    1567.0115 
Loop time of 25.3694 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.406 ns/day, 7.047 hours/ns, 39.418 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.22      | 25.22      | 25.22      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046679   | 0.046679   | 0.046679   |   0.0 |  0.18
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.091503   | 0.091503   | 0.091503   |   0.0 |  0.36
Other   |            | 0.01119    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
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 = 252.972157495189, Press = -0.658159791931099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8065.8947   -8065.8947   -8133.2287   -8133.2287    260.58951    260.58951    24105.155    24105.155    1567.0115    1567.0115 
   19000    -8067.545    -8067.545   -8133.3224   -8133.3224    254.56536    254.56536    24115.895    24115.895    776.76177    776.76177 
Loop time of 27.129 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.185 ns/day, 7.536 hours/ns, 36.861 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.952     | 26.952     | 26.952     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04658    | 0.04658    | 0.04658    |   0.0 |  0.17
Output  | 2.49e-05   | 2.49e-05   | 2.49e-05   |   0.0 |  0.00
Modify  | 0.10937    | 0.10937    | 0.10937    |   0.0 |  0.40
Other   |            | 0.02137    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127980.0 ave      127980 max      127980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127980
Ave neighs/atom = 63.990000
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
24124.6724532174

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0