# 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 2.8846026957035074*${_u_distance}
variable latticeconst_converted equal 2.8846026957035074*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88460269570351
Lattice spacing in x,y,z = 2.8846027 2.8846027 2.8846027
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 (28.846027 28.846027 28.846027)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.846027 28.846027 28.846027)
  create_atoms CPU = 0.004 seconds

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

kim_interactions Cr

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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 24002.5849319757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24002.5849319757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24002.5849319757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 24002.5849319757/(1*1*${_u_distance})
variable      V0_metal equal 24002.5849319757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 24002.5849319757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 24002.5849319757 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_036303866285_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8122.0624   -8122.0624   -8187.4741   -8187.4741       253.15       253.15    24002.585    24002.585    2910.7949    2910.7949 
    1000   -8052.0258   -8052.0258   -8118.1656   -8118.1656    255.96795    255.96795    23912.903    23912.903    -202.0808    -202.0808 
Loop time of 30.0187 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.878 ns/day, 8.339 hours/ns, 33.313 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.425     | 29.425     | 29.425     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13654    | 0.13654    | 0.13654    |   0.0 |  0.45
Output  | 0.00019698 | 0.00019698 | 0.00019698 |   0.0 |  0.00
Modify  | 0.389      | 0.389      | 0.389      |   0.0 |  1.30
Other   |            | 0.06761    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8052.0258   -8052.0258   -8118.1656   -8118.1656    255.96795    255.96795    23912.903    23912.903    -202.0808    -202.0808 
    2000   -8052.9134   -8052.9134   -8119.2973   -8119.2973    256.91241    256.91241    23894.722    23894.722    1232.2013    1232.2013 
Loop time of 28.6749 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.013 ns/day, 7.965 hours/ns, 34.874 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.137     | 28.137     | 28.137     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12504    | 0.12504    | 0.12504    |   0.0 |  0.44
Output  | 0.00018524 | 0.00018524 | 0.00018524 |   0.0 |  0.00
Modify  | 0.34906    | 0.34906    | 0.34906    |   0.0 |  1.22
Other   |            | 0.06408    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335954.0 ave      335954 max      335954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335954
Ave neighs/atom = 167.97700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8052.9134   -8052.9134   -8119.2973   -8119.2973    256.91241    256.91241    23894.722    23894.722    1232.2013    1232.2013 
    3000   -8054.1859   -8054.1859   -8120.9967   -8120.9967    258.56467    258.56467     23900.74     23900.74    1276.5442    1276.5442 
Loop time of 28.8982 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.990 ns/day, 8.027 hours/ns, 34.604 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.35      | 28.35      | 28.35      |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1278     | 0.1278     | 0.1278     |   0.0 |  0.44
Output  | 0.00018562 | 0.00018562 | 0.00018562 |   0.0 |  0.00
Modify  | 0.35543    | 0.35543    | 0.35543    |   0.0 |  1.23
Other   |            | 0.06457    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335940.0 ave      335940 max      335940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335940
Ave neighs/atom = 167.97000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8054.1859   -8054.1859   -8120.9967   -8120.9967    258.56467    258.56467     23900.74     23900.74    1276.5442    1276.5442 
    4000   -8052.0041   -8052.0041   -8119.0853   -8119.0853    259.61107    259.61107    23898.106    23898.106    875.40271    875.40271 
Loop time of 28.892 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.990 ns/day, 8.026 hours/ns, 34.612 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.35      | 28.35      | 28.35      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12564    | 0.12564    | 0.12564    |   0.0 |  0.43
Output  | 0.00018302 | 0.00018302 | 0.00018302 |   0.0 |  0.00
Modify  | 0.3514     | 0.3514     | 0.3514     |   0.0 |  1.22
Other   |            | 0.06474    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335944.0 ave      335944 max      335944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335944
Ave neighs/atom = 167.97200
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8052.0041   -8052.0041   -8119.0853   -8119.0853    259.61107    259.61107    23898.106    23898.106    875.40271    875.40271 
    5000   -8054.6317   -8054.6317   -8119.0195   -8119.0195    249.18726    249.18726    23919.664    23919.664   -964.58761   -964.58761 
Loop time of 28.9921 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.980 ns/day, 8.053 hours/ns, 34.492 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.444     | 28.444     | 28.444     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12689    | 0.12689    | 0.12689    |   0.0 |  0.44
Output  | 0.00015205 | 0.00015205 | 0.00015205 |   0.0 |  0.00
Modify  | 0.35641    | 0.35641    | 0.35641    |   0.0 |  1.23
Other   |            | 0.06487    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335960.0 ave      335960 max      335960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335960
Ave neighs/atom = 167.98000
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 = 250.957595684868, Press = 113.911480807837
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8054.6317   -8054.6317   -8119.0195   -8119.0195    249.18726    249.18726    23919.664    23919.664   -964.58761   -964.58761 
    6000   -8052.6292   -8052.6292   -8117.3939   -8117.3939     250.6459     250.6459    23896.557    23896.557    985.52968    985.52968 
Loop time of 29.8249 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.897 ns/day, 8.285 hours/ns, 33.529 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.239     | 29.239     | 29.239     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13095    | 0.13095    | 0.13095    |   0.0 |  0.44
Output  | 0.00015143 | 0.00015143 | 0.00015143 |   0.0 |  0.00
Modify  | 0.38977    | 0.38977    | 0.38977    |   0.0 |  1.31
Other   |            | 0.06489    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335952.0 ave      335952 max      335952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335952
Ave neighs/atom = 167.97600
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 = 252.302122641702, Press = 45.0378129636568
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8052.6292   -8052.6292   -8117.3939   -8117.3939     250.6459     250.6459    23896.557    23896.557    985.52968    985.52968 
    7000   -8053.9341   -8053.9341   -8117.6814   -8117.6814    246.70847    246.70847     23889.01     23889.01    1861.1829    1861.1829 
Loop time of 28.6238 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.018 ns/day, 7.951 hours/ns, 34.936 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.069     | 28.069     | 28.069     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1248     | 0.1248     | 0.1248     |   0.0 |  0.44
Output  | 0.00015027 | 0.00015027 | 0.00015027 |   0.0 |  0.00
Modify  | 0.36434    | 0.36434    | 0.36434    |   0.0 |  1.27
Other   |            | 0.06507    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335922.0 ave      335922 max      335922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335922
Ave neighs/atom = 167.96100
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 = 252.877338651615, Press = 14.7152738029551
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8053.9341   -8053.9341   -8117.6814   -8117.6814    246.70847    246.70847     23889.01     23889.01    1861.1829    1861.1829 
    8000   -8052.6038   -8052.6038   -8118.1871   -8118.1871    253.81399    253.81399    23890.041    23890.041    1749.6883    1749.6883 
Loop time of 30.1026 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.870 ns/day, 8.362 hours/ns, 33.220 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.511     | 29.511     | 29.511     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13144    | 0.13144    | 0.13144    |   0.0 |  0.44
Output  | 0.0001538  | 0.0001538  | 0.0001538  |   0.0 |  0.00
Modify  | 0.39485    | 0.39485    | 0.39485    |   0.0 |  1.31
Other   |            | 0.06551    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335942.0 ave      335942 max      335942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335942
Ave neighs/atom = 167.97100
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 = 253.818999662117, Press = 2.4993519690694
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8052.6038   -8052.6038   -8118.1871   -8118.1871    253.81399    253.81399    23890.041    23890.041    1749.6883    1749.6883 
    9000   -8051.4829   -8051.4829   -8117.2124   -8117.2124    254.38021    254.38021    23934.242    23934.242   -2750.0693   -2750.0693 
Loop time of 29.2654 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.952 ns/day, 8.129 hours/ns, 34.170 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.699     | 28.699     | 28.699     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12707    | 0.12707    | 0.12707    |   0.0 |  0.43
Output  | 0.00014782 | 0.00014782 | 0.00014782 |   0.0 |  0.00
Modify  | 0.37534    | 0.37534    | 0.37534    |   0.0 |  1.28
Other   |            | 0.06426    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335948.0 ave      335948 max      335948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335948
Ave neighs/atom = 167.97400
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 = 253.823882150826, Press = 1.32584783400682
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8051.4829   -8051.4829   -8117.2124   -8117.2124    254.38021    254.38021    23934.242    23934.242   -2750.0693   -2750.0693 
   10000   -8054.9975   -8054.9975   -8119.6414   -8119.6414    250.17879    250.17879    23922.548    23922.548   -1457.3567   -1457.3567 
Loop time of 29.6303 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.916 ns/day, 8.231 hours/ns, 33.749 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.046     | 29.046     | 29.046     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13005    | 0.13005    | 0.13005    |   0.0 |  0.44
Output  | 0.00015194 | 0.00015194 | 0.00015194 |   0.0 |  0.00
Modify  | 0.3883     | 0.3883     | 0.3883     |   0.0 |  1.31
Other   |            | 0.06542    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335942.0 ave      335942 max      335942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335942
Ave neighs/atom = 167.97100
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 = 253.993778160516, Press = 6.45981358003468
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8054.9975   -8054.9975   -8119.6414   -8119.6414    250.17879    250.17879    23922.548    23922.548   -1457.3567   -1457.3567 
   11000   -8052.6461   -8052.6461   -8118.8913   -8118.8913    256.37597    256.37597    23905.224    23905.224      301.011      301.011 
Loop time of 28.9818 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.981 ns/day, 8.050 hours/ns, 34.504 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.422     | 28.422     | 28.422     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12503    | 0.12503    | 0.12503    |   0.0 |  0.43
Output  | 0.00015435 | 0.00015435 | 0.00015435 |   0.0 |  0.00
Modify  | 0.37074    | 0.37074    | 0.37074    |   0.0 |  1.28
Other   |            | 0.0641     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335940.0 ave      335940 max      335940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335940
Ave neighs/atom = 167.97000
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 = 253.797041106393, Press = 8.81878838110405
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8052.6461   -8052.6461   -8118.8913   -8118.8913    256.37597    256.37597    23905.224    23905.224      301.011      301.011 
   12000   -8050.4988   -8050.4988   -8115.4857   -8115.4857    251.50596    251.50596    23893.631    23893.631    1366.8708    1366.8708 
Loop time of 29.6315 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.916 ns/day, 8.231 hours/ns, 33.748 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.05      | 29.05      | 29.05      |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12999    | 0.12999    | 0.12999    |   0.0 |  0.44
Output  | 0.00019329 | 0.00019329 | 0.00019329 |   0.0 |  0.00
Modify  | 0.38598    | 0.38598    | 0.38598    |   0.0 |  1.30
Other   |            | 0.0652     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335960.0 ave      335960 max      335960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335960
Ave neighs/atom = 167.98000
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 = 253.828630877267, Press = 3.5412743488198
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8050.4988   -8050.4988   -8115.4857   -8115.4857    251.50596    251.50596    23893.631    23893.631    1366.8708    1366.8708 
   13000   -8052.2898   -8052.2898   -8118.2178   -8118.2178    255.14831    255.14831    23922.766    23922.766    -2223.991    -2223.991 
Loop time of 28.8538 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.994 ns/day, 8.015 hours/ns, 34.657 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.294     | 28.294     | 28.294     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12472    | 0.12472    | 0.12472    |   0.0 |  0.43
Output  | 0.00016112 | 0.00016112 | 0.00016112 |   0.0 |  0.00
Modify  | 0.37066    | 0.37066    | 0.37066    |   0.0 |  1.28
Other   |            | 0.06419    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335906.0 ave      335906 max      335906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335906
Ave neighs/atom = 167.95300
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 = 253.876914215441, Press = 2.77068655694375
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8052.2898   -8052.2898   -8118.2178   -8118.2178    255.14831    255.14831    23922.766    23922.766    -2223.991    -2223.991 
   14000   -8055.7361   -8055.7361   -8120.5136   -8120.5136     250.6956     250.6956    23901.565    23901.565    714.73275    714.73275 
Loop time of 29.5079 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.928 ns/day, 8.197 hours/ns, 33.889 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.938     | 28.938     | 28.938     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12717    | 0.12717    | 0.12717    |   0.0 |  0.43
Output  | 0.00019183 | 0.00019183 | 0.00019183 |   0.0 |  0.00
Modify  | 0.3784     | 0.3784     | 0.3784     |   0.0 |  1.28
Other   |            | 0.06436    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335934.0 ave      335934 max      335934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335934
Ave neighs/atom = 167.96700
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 = 253.565308032591, Press = 5.47564675681987
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8055.7361   -8055.7361   -8120.5136   -8120.5136     250.6956     250.6956    23901.565    23901.565    714.73275    714.73275 
   15000    -8052.265    -8052.265   -8117.3593   -8117.3593    251.92172    251.92172    23865.104    23865.104    3810.0697    3810.0697 
Loop time of 29.4368 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.935 ns/day, 8.177 hours/ns, 33.971 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.862     | 28.862     | 28.862     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12901    | 0.12901    | 0.12901    |   0.0 |  0.44
Output  | 0.00020262 | 0.00020262 | 0.00020262 |   0.0 |  0.00
Modify  | 0.3811     | 0.3811     | 0.3811     |   0.0 |  1.29
Other   |            | 0.065      |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335946.0 ave      335946 max      335946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335946
Ave neighs/atom = 167.97300
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 = 253.42902306828, Press = 3.28746127953325
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8052.265    -8052.265   -8117.3593   -8117.3593    251.92172    251.92172    23865.104    23865.104    3810.0697    3810.0697 
   16000   -8054.0448   -8054.0448   -8120.5873   -8120.5873    257.52634    257.52634    23914.114    23914.114   -373.12329   -373.12329 
Loop time of 29.1716 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.962 ns/day, 8.103 hours/ns, 34.280 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.6       | 28.6       | 28.6       |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12763    | 0.12763    | 0.12763    |   0.0 |  0.44
Output  | 0.000154   | 0.000154   | 0.000154   |   0.0 |  0.00
Modify  | 0.37861    | 0.37861    | 0.37861    |   0.0 |  1.30
Other   |            | 0.0651     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335934.0 ave      335934 max      335934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335934
Ave neighs/atom = 167.96700
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 = 253.352876211927, Press = 1.20001074076492
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8054.0448   -8054.0448   -8120.5873   -8120.5873    257.52634    257.52634    23914.114    23914.114   -373.12329   -373.12329 
   17000   -8050.4199   -8050.4199   -8117.6342   -8117.6342    260.12637    260.12637    23914.099    23914.099   -241.65367   -241.65367 
Loop time of 29.0937 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.970 ns/day, 8.082 hours/ns, 34.372 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.528     | 28.528     | 28.528     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12665    | 0.12665    | 0.12665    |   0.0 |  0.44
Output  | 0.00015478 | 0.00015478 | 0.00015478 |   0.0 |  0.00
Modify  | 0.37423    | 0.37423    | 0.37423    |   0.0 |  1.29
Other   |            | 0.06433    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335936.0 ave      335936 max      335936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335936
Ave neighs/atom = 167.96800
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 = 253.42155394389, Press = 1.20520541478127
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8050.4199   -8050.4199   -8117.6342   -8117.6342    260.12637    260.12637    23914.099    23914.099   -241.65367   -241.65367 
   18000   -8054.5112   -8054.5112   -8119.0139   -8119.0139    249.63206    249.63206    23918.323    23918.323   -476.95148   -476.95148 
Loop time of 29.6684 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.912 ns/day, 8.241 hours/ns, 33.706 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.092     | 29.092     | 29.092     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12926    | 0.12926    | 0.12926    |   0.0 |  0.44
Output  | 0.00015103 | 0.00015103 | 0.00015103 |   0.0 |  0.00
Modify  | 0.38237    | 0.38237    | 0.38237    |   0.0 |  1.29
Other   |            | 0.06474    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335950.0 ave      335950 max      335950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335950
Ave neighs/atom = 167.97500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.425083789958, Press = -0.741040180954023
next a
jump SELF 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8054.5112   -8054.5112   -8119.0139   -8119.0139    249.63206    249.63206    23918.323    23918.323   -476.95148   -476.95148 
   19000   -8053.3859   -8053.3859   -8119.7346   -8119.7346    256.77639    256.77639    23938.332    23938.332   -2795.0185   -2795.0185 
Loop time of 29.2777 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.951 ns/day, 8.133 hours/ns, 34.156 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.71      | 28.71      | 28.71      |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12782    | 0.12782    | 0.12782    |   0.0 |  0.44
Output  | 0.00015204 | 0.00015204 | 0.00015204 |   0.0 |  0.00
Modify  | 0.37616    | 0.37616    | 0.37616    |   0.0 |  1.28
Other   |            | 0.06389    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335938.0 ave      335938 max      335938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335938
Ave neighs/atom = 167.96900
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
23907.8188804478

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0