# 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 2.880978018045426*${_u_distance}
variable latticeconst_converted equal 2.880978018045426*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097801804543
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_ChoiKimSeol_2017_CoCr__MO_410167849923_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 23912.2164838903    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2164838903/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2164838903/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2164838903/(1*1*${_u_distance})
variable      V0_metal equal 23912.2164838903/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2164838903*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2164838903 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    2921.8171    2921.8171 
    1000   -8067.3727   -8067.3727   -8132.8821   -8132.8821    253.52832    253.52832    24084.253    24084.253     3378.764     3378.764 
Loop time of 24.7977 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.484 ns/day, 6.888 hours/ns, 40.326 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.68      | 24.68      | 24.68      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025268   | 0.025268   | 0.025268   |   0.0 |  0.10
Output  | 4.26e-05   | 4.26e-05   | 4.26e-05   |   0.0 |  0.00
Modify  | 0.081876   | 0.081876   | 0.081876   |   0.0 |  0.33
Other   |            | 0.01042    |            |       |  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:      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     3378.764     3378.764 
    2000   -8066.2642   -8066.2642   -8132.8578   -8132.8578    257.72428    257.72428    24108.423    24108.423    1400.3131    1400.3131 
Loop time of 26.7329 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.232 ns/day, 7.426 hours/ns, 37.407 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    | 26.612     | 26.612     | 26.612     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029106   | 0.029106   | 0.029106   |   0.0 |  0.11
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.08119    | 0.08119    | 0.08119    |   0.0 |  0.30
Other   |            | 0.0105     |            |       |  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:      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    257.72428    257.72428    24108.423    24108.423    1400.3131    1400.3131 
    3000   -8069.2541   -8069.2541   -8130.7811   -8130.7811    238.11595    238.11595    24109.289    24109.289     1120.707     1120.707 
Loop time of 26.4528 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.266 ns/day, 7.348 hours/ns, 37.803 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    | 26.276     | 26.276     | 26.276     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085124   | 0.085124   | 0.085124   |   0.0 |  0.32
Output  | 3.92e-05   | 3.92e-05   | 3.92e-05   |   0.0 |  0.00
Modify  | 0.081348   | 0.081348   | 0.081348   |   0.0 |  0.31
Other   |            | 0.01038    |            |       |  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:      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     1120.707     1120.707 
    4000    -8065.397    -8065.397   -8134.1992   -8134.1992     266.2719     266.2719    24116.548    24116.548    612.18578    612.18578 
Loop time of 26.7103 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.235 ns/day, 7.420 hours/ns, 37.439 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.594     | 26.594     | 26.594     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024774   | 0.024774   | 0.024774   |   0.0 |  0.09
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.081052   | 0.081052   | 0.081052   |   0.0 |  0.30
Other   |            | 0.0104     |            |       |  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 = 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    612.18578    612.18578 
    5000   -8069.3265   -8069.3265   -8134.6988   -8134.6988    252.99741    252.99741    24107.699    24107.699    990.06552    990.06552 
Loop time of 25.5354 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.384 ns/day, 7.093 hours/ns, 39.161 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    | 25.358     | 25.358     | 25.358     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024644   | 0.024644   | 0.024644   |   0.0 |  0.10
Output  | 6.64e-05   | 6.64e-05   | 6.64e-05   |   0.0 |  0.00
Modify  | 0.14182    | 0.14182    | 0.14182    |   0.0 |  0.56
Other   |            | 0.01045    |            |       |  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 = 247.834814128306, Press = -394.758510536271
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    990.06552    990.06552 
    6000    -8066.372    -8066.372    -8133.542    -8133.542    259.95475    259.95475     24102.17     24102.17    1805.0403    1805.0403 
Loop time of 26.1526 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.304 ns/day, 7.265 hours/ns, 38.237 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.011     | 26.011     | 26.011     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025405   | 0.025405   | 0.025405   |   0.0 |  0.10
Output  | 2.34e-05   | 2.34e-05   | 2.34e-05   |   0.0 |  0.00
Modify  | 0.10562    | 0.10562    | 0.10562    |   0.0 |  0.40
Other   |            | 0.01034    |            |       |  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 = 252.338331708451, Press = -25.3227109337715
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    1805.0403    1805.0403 
    7000    -8066.866    -8066.866   -8135.6686   -8135.6686    266.27345    266.27345     24085.53     24085.53    2743.1193    2743.1193 
Loop time of 27.0472 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.194 ns/day, 7.513 hours/ns, 36.972 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.875     | 26.875     | 26.875     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024728   | 0.024728   | 0.024728   |   0.0 |  0.09
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.13663    | 0.13663    | 0.13663    |   0.0 |  0.51
Other   |            | 0.01061    |            |       |  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 = 251.663859072397, Press = -12.0245745121693
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    2743.1193    2743.1193 
    8000   -8068.4392   -8068.4392   -8135.0434   -8135.0434    257.76539    257.76539     24086.31     24086.31    2694.6546    2694.6546 
Loop time of 25.4161 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.399 ns/day, 7.060 hours/ns, 39.345 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.276     | 25.276     | 25.276     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024885   | 0.024885   | 0.024885   |   0.0 |  0.10
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.10469    | 0.10469    | 0.10469    |   0.0 |  0.41
Other   |            | 0.01043    |            |       |  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 = 252.236332116071, Press = -10.9306449730694
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    257.76539    257.76539     24086.31     24086.31    2694.6546    2694.6546 
    9000   -8066.8901   -8066.8901   -8131.4139   -8131.4139    249.71412    249.71412    24105.462    24105.462    1737.6412    1737.6412 
Loop time of 25.2929 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.416 ns/day, 7.026 hours/ns, 39.537 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.153     | 25.153     | 25.153     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024792   | 0.024792   | 0.024792   |   0.0 |  0.10
Output  | 2.45e-05   | 2.45e-05   | 2.45e-05   |   0.0 |  0.00
Modify  | 0.10507    | 0.10507    | 0.10507    |   0.0 |  0.42
Other   |            | 0.01038    |            |       |  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 = 252.447934262546, Press = -6.58387019603988
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    1737.6412    1737.6412 
   10000   -8068.8352   -8068.8352   -8135.6669   -8135.6669    258.64562    258.64562    24118.507    24118.507   -81.975236   -81.975236 
Loop time of 27.5418 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.137 ns/day, 7.651 hours/ns, 36.308 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.361     | 27.361     | 27.361     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024981   | 0.024981   | 0.024981   |   0.0 |  0.09
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.14524    | 0.14524    | 0.14524    |   0.0 |  0.53
Other   |            | 0.01038    |            |       |  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 = 252.597086494471, Press = -4.92962009445156
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   -81.975236   -81.975236 
   11000   -8065.1938   -8065.1938   -8131.2065   -8131.2065    255.47616    255.47616    24120.771    24120.771    845.55509    845.55509 
Loop time of 28.2074 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.063 ns/day, 7.835 hours/ns, 35.452 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.028     | 28.028     | 28.028     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044958   | 0.044958   | 0.044958   |   0.0 |  0.16
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.12458    | 0.12458    | 0.12458    |   0.0 |  0.44
Other   |            | 0.01035    |            |       |  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 = 253.027114995276, Press = -5.44224019427697
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   -8065.1938   -8065.1938   -8131.2065   -8131.2065    255.47616    255.47616    24120.771    24120.771    845.55509    845.55509 
   12000   -8066.9599   -8066.9599   -8132.8701   -8132.8701    255.07924    255.07924    24113.053    24113.053    966.97592    966.97592 
Loop time of 27.3769 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.156 ns/day, 7.605 hours/ns, 36.527 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.236     | 27.236     | 27.236     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025358   | 0.025358   | 0.025358   |   0.0 |  0.09
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.10504    | 0.10504    | 0.10504    |   0.0 |  0.38
Other   |            | 0.01025    |            |       |  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 = 252.996601784549, Press = -4.72993653802162
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   -8066.9599   -8066.9599   -8132.8701   -8132.8701    255.07924    255.07924    24113.053    24113.053    966.97592    966.97592 
   13000    -8066.845    -8066.845   -8133.2603   -8133.2603    257.03389    257.03389     24113.11     24113.11    1072.5452    1072.5452 
Loop time of 26.6952 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.237 ns/day, 7.415 hours/ns, 37.460 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.554     | 26.554     | 26.554     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045335   | 0.045335   | 0.045335   |   0.0 |  0.17
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.085596   | 0.085596   | 0.085596   |   0.0 |  0.32
Other   |            | 0.01047    |            |       |  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 = 252.904052055335, Press = -4.36133421969419
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    -8066.845    -8066.845   -8133.2603   -8133.2603    257.03389    257.03389     24113.11     24113.11    1072.5452    1072.5452 
   14000   -8070.2465   -8070.2465    -8135.348    -8135.348    251.94935    251.94935    24090.064    24090.064    2380.8524    2380.8524 
Loop time of 24.7463 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.491 ns/day, 6.874 hours/ns, 40.410 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.586     | 24.586     | 24.586     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025106   | 0.025106   | 0.025106   |   0.0 |  0.10
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.12536    | 0.12536    | 0.12536    |   0.0 |  0.51
Other   |            | 0.01032    |            |       |  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 = 252.684662656175, Press = -2.45321689954077
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   -8070.2465   -8070.2465    -8135.348    -8135.348    251.94935    251.94935    24090.064    24090.064    2380.8524    2380.8524 
   15000   -8068.2676   -8068.2676   -8134.0948   -8134.0948    254.75821    254.75821    24087.691    24087.691    2846.2585    2846.2585 
Loop time of 28.8371 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.996 ns/day, 8.010 hours/ns, 34.678 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.638     | 28.638     | 28.638     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044938   | 0.044938   | 0.044938   |   0.0 |  0.16
Output  | 2.37e-05   | 2.37e-05   | 2.37e-05   |   0.0 |  0.00
Modify  | 0.12389    | 0.12389    | 0.12389    |   0.0 |  0.43
Other   |            | 0.03031    |            |       |  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:      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 = 252.680525664153, Press = -0.336556008922312
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   -8068.2676   -8068.2676   -8134.0948   -8134.0948    254.75821    254.75821    24087.691    24087.691    2846.2585    2846.2585 
   16000   -8066.0415   -8066.0415   -8133.2377   -8133.2377     260.0562     260.0562    24105.348    24105.348    1649.3138    1649.3138 
Loop time of 26.2837 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.287 ns/day, 7.301 hours/ns, 38.046 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.123     | 26.123     | 26.123     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04494    | 0.04494    | 0.04494    |   0.0 |  0.17
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.10519    | 0.10519    | 0.10519    |   0.0 |  0.40
Other   |            | 0.01032    |            |       |  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 = 252.695617131543, Press = -0.630774980950307
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   -8066.0415   -8066.0415   -8133.2377   -8133.2377     260.0562     260.0562    24105.348    24105.348    1649.3138    1649.3138 
   17000   -8068.5251   -8068.5251   -8133.3072   -8133.3072    250.71325    250.71325    24106.611    24106.611    1285.7958    1285.7958 
Loop time of 26.2925 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.286 ns/day, 7.303 hours/ns, 38.034 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.172     | 26.172     | 26.172     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025009   | 0.025009   | 0.025009   |   0.0 |  0.10
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.085214   | 0.085214   | 0.085214   |   0.0 |  0.32
Other   |            | 0.01038    |            |       |  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 = 252.776807256212, Press = -0.215366905380552
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   -8068.5251   -8068.5251   -8133.3072   -8133.3072    250.71325    250.71325    24106.611    24106.611    1285.7958    1285.7958 
   18000   -8065.9059   -8065.9059   -8133.2354   -8133.2354    260.57222    260.57222    24105.087    24105.087    1570.7648    1570.7648 
Loop time of 26.6269 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.245 ns/day, 7.396 hours/ns, 37.556 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.447     | 26.447     | 26.447     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024824   | 0.024824   | 0.024824   |   0.0 |  0.09
Output  | 2.28e-05   | 2.28e-05   | 2.28e-05   |   0.0 |  0.00
Modify  | 0.14511    | 0.14511    | 0.14511    |   0.0 |  0.54
Other   |            | 0.01037    |            |       |  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 = 252.972427046371, Press = -0.650199305670871
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   -8065.9059   -8065.9059   -8133.2354   -8133.2354    260.57222    260.57222    24105.087    24105.087    1570.7648    1570.7648 
   19000   -8067.5859   -8067.5859   -8133.3437   -8133.3437    254.48964    254.48964    24115.779    24115.779    780.62164    780.62164 
Loop time of 27.1476 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.183 ns/day, 7.541 hours/ns, 36.836 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.027     | 27.027     | 27.027     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025184   | 0.025184   | 0.025184   |   0.0 |  0.09
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.084928   | 0.084928   | 0.084928   |   0.0 |  0.31
Other   |            | 0.0104     |            |       |  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"
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
24124.671428277

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0