# 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 2.8809780403971668*${_u_distance}
variable latticeconst_converted equal 2.8809780403971668*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097804039717
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 = 0.001 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_CrMn__MO_671124822359_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 23912.2170404509    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*1*${_u_distance})
variable      V0_metal equal 23912.2170404509/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2170404509*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2170404509 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 = 9 9 9
  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) = 4.134 | 4.134 | 4.134 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    23912.217    23912.217    2921.8042    2921.8042 
    1000   -8067.3727   -8067.3727   -8132.8821   -8132.8821    253.52832    253.52832    24084.253    24084.253    3378.7616    3378.7616 
Loop time of 38.5008 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.244 ns/day, 10.695 hours/ns, 25.973 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.363     | 38.363     | 38.363     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025397   | 0.025397   | 0.025397   |   0.0 |  0.07
Output  | 4.19e-05   | 4.19e-05   | 4.19e-05   |   0.0 |  0.00
Modify  | 0.10221    | 0.10221    | 0.10221    |   0.0 |  0.27
Other   |            | 0.01033    |            |       |  0.03

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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 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    3378.7616    3378.7616 
    2000   -8066.2642   -8066.2642   -8132.8578   -8132.8578    257.72427    257.72427    24108.423    24108.423    1400.3185    1400.3185 
Loop time of 37.262 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.319 ns/day, 10.351 hours/ns, 26.837 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    | 37.044     | 37.044     | 37.044     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045122   | 0.045122   | 0.045122   |   0.0 |  0.12
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.16265    | 0.16265    | 0.16265    |   0.0 |  0.44
Other   |            | 0.01035    |            |       |  0.03

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:      209794.0 ave      209794 max      209794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209794
Ave neighs/atom = 104.89700
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) = 4.134 | 4.134 | 4.134 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    1400.3185    1400.3185 
    3000   -8069.2541   -8069.2541   -8130.7811   -8130.7811    238.11595    238.11595    24109.289    24109.289    1120.7114    1120.7114 
Loop time of 36.5957 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.361 ns/day, 10.165 hours/ns, 27.326 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.478     | 36.478     | 36.478     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025505   | 0.025505   | 0.025505   |   0.0 |  0.07
Output  | 4.07e-05   | 4.07e-05   | 4.07e-05   |   0.0 |  0.00
Modify  | 0.081712   | 0.081712   | 0.081712   |   0.0 |  0.22
Other   |            | 0.01027    |            |       |  0.03

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:      209432.0 ave      209432 max      209432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209432
Ave neighs/atom = 104.71600
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) = 4.134 | 4.134 | 4.134 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    1120.7114    1120.7114 
    4000    -8065.397    -8065.397   -8134.1992   -8134.1992     266.2719     266.2719    24116.548    24116.548    612.18948    612.18948 
Loop time of 40.89 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.113 ns/day, 11.358 hours/ns, 24.456 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.752     | 40.752     | 40.752     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045901   | 0.045901   | 0.045901   |   0.0 |  0.11
Output  | 3.97e-05   | 3.97e-05   | 3.97e-05   |   0.0 |  0.00
Modify  | 0.081968   | 0.081968   | 0.081968   |   0.0 |  0.20
Other   |            | 0.01059    |            |       |  0.03

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:      209130.0 ave      209130 max      209130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209130
Ave neighs/atom = 104.56500
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) = 4.134 | 4.134 | 4.134 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    612.18948    612.18948 
    5000   -8069.3265   -8069.3265   -8134.6988   -8134.6988    252.99741    252.99741    24107.699    24107.699    990.07035    990.07035 
Loop time of 38.7818 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.228 ns/day, 10.773 hours/ns, 25.785 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.623     | 38.623     | 38.623     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02544    | 0.02544    | 0.02544    |   0.0 |  0.07
Output  | 2.6e-05    | 2.6e-05    | 2.6e-05    |   0.0 |  0.00
Modify  | 0.12255    | 0.12255    | 0.12255    |   0.0 |  0.32
Other   |            | 0.01037    |            |       |  0.03

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:      209376.0 ave      209376 max      209376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209376
Ave neighs/atom = 104.68800
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 = 247.834812003655, Press = -394.758070591405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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    990.07035    990.07035 
    6000    -8066.372    -8066.372    -8133.542    -8133.542    259.95476    259.95476    24102.169    24102.169    1805.0495    1805.0495 
Loop time of 37.642 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.295 ns/day, 10.456 hours/ns, 26.566 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.501     | 37.501     | 37.501     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025198   | 0.025198   | 0.025198   |   0.0 |  0.07
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.085695   | 0.085695   | 0.085695   |   0.0 |  0.23
Other   |            | 0.03037    |            |       |  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:      209454.0 ave      209454 max      209454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209454
Ave neighs/atom = 104.72700
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 = 252.338331136476, Press = -25.3225643969967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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    259.95476    259.95476    24102.169    24102.169    1805.0495    1805.0495 
    7000    -8066.866    -8066.866   -8135.6686   -8135.6686    266.27345    266.27345     24085.53     24085.53    2743.1175    2743.1175 
Loop time of 37.0881 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.330 ns/day, 10.302 hours/ns, 26.963 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.94      | 36.94      | 36.94      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025333   | 0.025333   | 0.025333   |   0.0 |  0.07
Output  | 4.25e-05   | 4.25e-05   | 4.25e-05   |   0.0 |  0.00
Modify  | 0.11244    | 0.11244    | 0.11244    |   0.0 |  0.30
Other   |            | 0.01029    |            |       |  0.03

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:      209618.0 ave      209618 max      209618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209618
Ave neighs/atom = 104.80900
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 = 251.663858629339, Press = -12.024443242675
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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    2743.1175    2743.1175 
    8000   -8068.4392   -8068.4392   -8135.0434   -8135.0434    257.76538    257.76538     24086.31     24086.31    2694.6508    2694.6508 
Loop time of 37.1149 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.328 ns/day, 10.310 hours/ns, 26.943 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.972     | 36.972     | 36.972     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02548    | 0.02548    | 0.02548    |   0.0 |  0.07
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.10679    | 0.10679    | 0.10679    |   0.0 |  0.29
Other   |            | 0.01041    |            |       |  0.03

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:      210044.0 ave      210044 max      210044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210044
Ave neighs/atom = 105.02200
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 = 252.236332577871, Press = -10.9305808758807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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    2694.6508    2694.6508 
    9000    -8066.891    -8066.891   -8131.4145   -8131.4145    249.71248    249.71248    24105.459    24105.459    1737.7051    1737.7051 
Loop time of 39.2834 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.199 ns/day, 10.912 hours/ns, 25.456 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.142     | 39.142     | 39.142     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045676   | 0.045676   | 0.045676   |   0.0 |  0.12
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.085551   | 0.085551   | 0.085551   |   0.0 |  0.22
Other   |            | 0.0104     |            |       |  0.03

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:      210008.0 ave      210008 max      210008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210008
Ave neighs/atom = 105.00400
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 = 252.447866773687, Press = -6.58353421274042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8066.891    -8066.891   -8131.4145   -8131.4145    249.71248    249.71248    24105.459    24105.459    1737.7051    1737.7051 
   10000   -8068.8352   -8068.8352   -8135.6668   -8135.6668    258.64522    258.64522    24118.506    24118.506   -81.864599   -81.864599 
Loop time of 40.8198 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.117 ns/day, 11.339 hours/ns, 24.498 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.696     | 40.696     | 40.696     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026967   | 0.026967   | 0.026967   |   0.0 |  0.07
Output  | 2.55e-05   | 2.55e-05   | 2.55e-05   |   0.0 |  0.00
Modify  | 0.086255   | 0.086255   | 0.086255   |   0.0 |  0.21
Other   |            | 0.01041    |            |       |  0.03

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:      209142.0 ave      209142 max      209142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209142
Ave neighs/atom = 104.57100
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 = 252.597996477033, Press = -4.93577696677359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 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   -8135.6668   -8135.6668    258.64522    258.64522    24118.506    24118.506   -81.864599   -81.864599 
   11000   -8065.2532   -8065.2532   -8131.2369   -8131.2369    255.36386    255.36386    24120.665    24120.665    846.15671    846.15671 
Loop time of 36.0774 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.395 ns/day, 10.022 hours/ns, 27.718 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.936     | 35.936     | 35.936     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025487   | 0.025487   | 0.025487   |   0.0 |  0.07
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.085733   | 0.085733   | 0.085733   |   0.0 |  0.24
Other   |            | 0.03034    |            |       |  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:      209240.0 ave      209240 max      209240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209240
Ave neighs/atom = 104.62000
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 = 253.026601780031, Press = -5.49155656201812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8065.2532   -8065.2532   -8131.2369   -8131.2369    255.36386    255.36386    24120.665    24120.665    846.15671    846.15671 
   12000   -8066.9466   -8066.9466   -8132.8698   -8132.8698    255.12967    255.12967    24112.937    24112.937    977.05807    977.05807 
Loop time of 38.9944 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.216 ns/day, 10.832 hours/ns, 25.645 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.764     | 38.764     | 38.764     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05289    | 0.05289    | 0.05289    |   0.0 |  0.14
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.16677    | 0.16677    | 0.16677    |   0.0 |  0.43
Other   |            | 0.01039    |            |       |  0.03

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:      208824.0 ave      208824 max      208824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208824
Ave neighs/atom = 104.41200
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 = 253.008120261116, Press = -4.69923644652565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8066.9466   -8066.9466   -8132.8698   -8132.8698    255.12967    255.12967    24112.937    24112.937    977.05807    977.05807 
   13000   -8066.5979   -8066.5979   -8133.1287   -8133.1287    257.48084    257.48084     24113.95     24113.95    1039.3301    1039.3301 
Loop time of 40.254 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.146 ns/day, 11.182 hours/ns, 24.842 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.092     | 40.092     | 40.092     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025548   | 0.025548   | 0.025548   |   0.0 |  0.06
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.10603    | 0.10603    | 0.10603    |   0.0 |  0.26
Other   |            | 0.03042    |            |       |  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:      209344.0 ave      209344 max      209344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209344
Ave neighs/atom = 104.67200
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 = 252.956199204456, Press = -4.22741166064832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8066.5979   -8066.5979   -8133.1287   -8133.1287    257.48084    257.48084     24113.95     24113.95    1039.3301    1039.3301 
   14000   -8067.5676   -8067.5676    -8133.907    -8133.907    256.74015    256.74015    24097.329    24097.329    2164.8309    2164.8309 
Loop time of 38.831 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.225 ns/day, 10.786 hours/ns, 25.753 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.669     | 38.669     | 38.669     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025439   | 0.025439   | 0.025439   |   0.0 |  0.07
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.12624    | 0.12624    | 0.12624    |   0.0 |  0.33
Other   |            | 0.01054    |            |       |  0.03

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:      209348.0 ave      209348 max      209348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209348
Ave neighs/atom = 104.67400
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 = 252.779391638055, Press = -2.23223458432752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8067.5676   -8067.5676    -8133.907    -8133.907    256.74015    256.74015    24097.329    24097.329    2164.8309    2164.8309 
   15000   -8063.3899   -8063.3899   -8131.5788   -8131.5788    263.89802    263.89802    24096.967    24096.967    2751.4101    2751.4101 
Loop time of 38.1434 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.265 ns/day, 10.595 hours/ns, 26.217 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.022     | 38.022     | 38.022     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025381   | 0.025381   | 0.025381   |   0.0 |  0.07
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.085805   | 0.085805   | 0.085805   |   0.0 |  0.22
Other   |            | 0.01031    |            |       |  0.03

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:      209422.0 ave      209422 max      209422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209422
Ave neighs/atom = 104.71100
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 = 252.921554724226, Press = -0.195347943689599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8063.3899   -8063.3899   -8131.5788   -8131.5788    263.89802    263.89802    24096.967    24096.967    2751.4101    2751.4101 
   16000   -8067.0422   -8067.0422    -8133.736    -8133.736    258.11203    258.11203    24104.144    24104.144    1619.9017    1619.9017 
Loop time of 39.0746 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.211 ns/day, 10.854 hours/ns, 25.592 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.866     | 38.866     | 38.866     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045209   | 0.045209   | 0.045209   |   0.0 |  0.12
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.15342    | 0.15342    | 0.15342    |   0.0 |  0.39
Other   |            | 0.01032    |            |       |  0.03

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:      209432.0 ave      209432 max      209432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209432
Ave neighs/atom = 104.71600
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 = 253.020450912404, Press = -0.896964313060606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8067.0422   -8067.0422    -8133.736    -8133.736    258.11203    258.11203    24104.144    24104.144    1619.9017    1619.9017 
   17000   -8067.6246   -8067.6246   -8132.9055   -8132.9055    252.64361    252.64361    24108.508    24108.508    1243.7517    1243.7517 
Loop time of 39.1522 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.207 ns/day, 10.876 hours/ns, 25.541 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.971     | 38.971     | 38.971     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045193   | 0.045193   | 0.045193   |   0.0 |  0.12
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.12594    | 0.12594    | 0.12594    |   0.0 |  0.32
Other   |            | 0.01029    |            |       |  0.03

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:      209434.0 ave      209434 max      209434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209434
Ave neighs/atom = 104.71700
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 = 253.066393823639, Press = -0.780707781402488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8067.6246   -8067.6246   -8132.9055   -8132.9055    252.64361    252.64361    24108.508    24108.508    1243.7517    1243.7517 
   18000   -8068.7441   -8068.7441   -8134.7204   -8134.7204    255.33499    255.33499    24097.044    24097.044    1832.4878    1832.4878 
Loop time of 40.2856 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.145 ns/day, 11.190 hours/ns, 24.823 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    | 40.122     | 40.122     | 40.122     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045636   | 0.045636   | 0.045636   |   0.0 |  0.11
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.10742    | 0.10742    | 0.10742    |   0.0 |  0.27
Other   |            | 0.01028    |            |       |  0.03

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:      209412.0 ave      209412 max      209412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209412
Ave neighs/atom = 104.70600
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 = 253.156838034737, Press = -0.733247745101815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8068.7441   -8068.7441   -8134.7204   -8134.7204    255.33499    255.33499    24097.044    24097.044    1832.4878    1832.4878 
   19000   -8066.5565   -8066.5565   -8132.9281   -8132.9281    256.86465    256.86465    24105.734    24105.734    1699.6895    1699.6895 
Loop time of 35.7234 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.419 ns/day, 9.923 hours/ns, 27.993 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.583     | 35.583     | 35.583     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025156   | 0.025156   | 0.025156   |   0.0 |  0.07
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.10488    | 0.10488    | 0.10488    |   0.0 |  0.29
Other   |            | 0.01018    |            |       |  0.03

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:      209588.0 ave      209588 max      209588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209588
Ave neighs/atom = 104.79400
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 = 253.256734552269, Press = 1.1650427731732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8066.5565   -8066.5565   -8132.9281   -8132.9281    256.86465    256.86465    24105.734    24105.734    1699.6895    1699.6895 
   20000   -8070.9482   -8070.9482   -8136.2238   -8136.2238    252.62329    252.62329    24102.752    24102.752    1038.1624    1038.1624 
Loop time of 35.3988 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.441 ns/day, 9.833 hours/ns, 28.250 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.212     | 35.212     | 35.212     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025827   | 0.025827   | 0.025827   |   0.0 |  0.07
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.15021    | 0.15021    | 0.15021    |   0.0 |  0.42
Other   |            | 0.01053    |            |       |  0.03

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:      209426.0 ave      209426 max      209426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209426
Ave neighs/atom = 104.71300
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 = 253.152417226045, Press = 2.61780603090184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8070.9482   -8070.9482   -8136.2238   -8136.2238    252.62329    252.62329    24102.752    24102.752    1038.1624    1038.1624 
   21000   -8067.9098   -8067.9098   -8135.5619   -8135.5619    261.82066    261.82066    24114.071    24114.071    406.12403    406.12403 
Loop time of 32.4125 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.666 ns/day, 9.003 hours/ns, 30.852 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.29      | 32.29      | 32.29      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025278   | 0.025278   | 0.025278   |   0.0 |  0.08
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.086731   | 0.086731   | 0.086731   |   0.0 |  0.27
Other   |            | 0.0104     |            |       |  0.03

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:      209586.0 ave      209586 max      209586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209586
Ave neighs/atom = 104.79300
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 = 253.083388637254, Press = 2.74348860498152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8067.9098   -8067.9098   -8135.5619   -8135.5619    261.82066    261.82066    24114.071    24114.071    406.12403    406.12403 
   22000   -8066.9321   -8066.9321   -8133.0817   -8133.0817    256.00598    256.00598    24119.444    24119.444    437.65231    437.65231 
Loop time of 32.138 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.688 ns/day, 8.927 hours/ns, 31.116 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.996     | 31.996     | 31.996     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025363   | 0.025363   | 0.025363   |   0.0 |  0.08
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.10614    | 0.10614    | 0.10614    |   0.0 |  0.33
Other   |            | 0.01033    |            |       |  0.03

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:      209280.0 ave      209280 max      209280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209280
Ave neighs/atom = 104.64000
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 = 253.031436662175, Press = 0.463154460751958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8066.9321   -8066.9321   -8133.0817   -8133.0817    256.00598    256.00598    24119.444    24119.444    437.65231    437.65231 
   23000    -8068.623    -8068.623   -8133.0981   -8133.0981    249.52548    249.52548    24121.185    24121.185    335.24877    335.24877 
Loop time of 31.8882 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.709 ns/day, 8.858 hours/ns, 31.360 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.767     | 31.767     | 31.767     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025207   | 0.025207   | 0.025207   |   0.0 |  0.08
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.085743   | 0.085743   | 0.085743   |   0.0 |  0.27
Other   |            | 0.01023    |            |       |  0.03

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:      209220.0 ave      209220 max      209220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 209220
Ave neighs/atom = 104.61000
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 = 253.039440045751, Press = -0.386116737282175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8068.623    -8068.623   -8133.0981   -8133.0981    249.52548    249.52548    24121.185    24121.185    335.24877    335.24877 
   24000   -8066.0002   -8066.0002   -8132.2901   -8132.2901     256.5488     256.5488    24124.781    24124.781    277.63943    277.63943 
Loop time of 32.6338 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.648 ns/day, 9.065 hours/ns, 30.643 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.512     | 32.512     | 32.512     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025426   | 0.025426   | 0.025426   |   0.0 |  0.08
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.08639    | 0.08639    | 0.08639    |   0.0 |  0.26
Other   |            | 0.01033    |            |       |  0.03

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:      208984.0 ave      208984 max      208984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 208984
Ave neighs/atom = 104.49200
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
24125.0212849082

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0