# 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 2.8809778466820717*${_u_distance}
variable latticeconst_converted equal 2.8809778466820717*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097784668207
Lattice spacing in x,y,z = 2.8809778 2.8809778 2.8809778
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.809778 28.809778 28.809778)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.809778 28.809778 28.809778)
  create_atoms CPU = 0.002 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 MEAM_LAMMPS_LeeBaskesKim_2001_Cr__MO_134550636109_001
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 23912.2122169252    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*1*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2122169252*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2122169252 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_134550636109_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 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         23912.212      23912.212      2921.8191      2921.8191    
      1000  -8065.2534     -8065.2534     -8132.923      -8132.923       261.88837      261.88837      24021.765      24021.765      3108.0012      3108.0012    
Loop time of 95.2483 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.907 ns/day, 26.458 hours/ns, 10.499 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.769     | 94.769     | 94.769     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074236   | 0.074236   | 0.074236   |   0.0 |  0.08
Output  | 0.00021817 | 0.00021817 | 0.00021817 |   0.0 |  0.00
Modify  | 0.34779    | 0.34779    | 0.34779    |   0.0 |  0.37
Other   |            | 0.05671    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8065.2534     -8065.2534     -8132.923      -8132.923       261.88837      261.88837      24021.765      24021.765      3108.0012      3108.0012    
      2000  -8065.6114     -8065.6114     -8132.2106     -8132.2106      257.74564      257.74564      24037.014      24037.014      1638.5982      1638.5982    
Loop time of 108.687 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.795 ns/day, 30.191 hours/ns, 9.201 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.14     | 108.14     | 108.14     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080388   | 0.080388   | 0.080388   |   0.0 |  0.07
Output  | 0.00021523 | 0.00021523 | 0.00021523 |   0.0 |  0.00
Modify  | 0.40175    | 0.40175    | 0.40175    |   0.0 |  0.37
Other   |            | 0.06036    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2945 ave        2945 max        2945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116128 ave      116128 max      116128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116128
Ave neighs/atom = 58.064
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8065.6114     -8065.6114     -8132.2106     -8132.2106      257.74564      257.74564      24037.014      24037.014      1638.5982      1638.5982    
      3000  -8066.8203     -8066.8203     -8131.52       -8131.52        250.3946       250.3946       24039.381      24039.381      1528.5334      1528.5334    
Loop time of 113.521 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.761 ns/day, 31.534 hours/ns, 8.809 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    | 112.97     | 112.97     | 112.97     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081818   | 0.081818   | 0.081818   |   0.0 |  0.07
Output  | 0.00026249 | 0.00026249 | 0.00026249 |   0.0 |  0.00
Modify  | 0.40505    | 0.40505    | 0.40505    |   0.0 |  0.36
Other   |            | 0.06057    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116158 ave      116158 max      116158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116158
Ave neighs/atom = 58.079
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8066.8203     -8066.8203     -8131.52       -8131.52        250.3946       250.3946       24039.381      24039.381      1528.5334      1528.5334    
      4000  -8064.548      -8064.548      -8130.98       -8130.98        257.09838      257.09838      24045.463      24045.463      1344.3913      1344.3913    
Loop time of 110.087 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.785 ns/day, 30.580 hours/ns, 9.084 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    | 109.55     | 109.55     | 109.55     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080504   | 0.080504   | 0.080504   |   0.0 |  0.07
Output  | 0.00023787 | 0.00023787 | 0.00023787 |   0.0 |  0.00
Modify  | 0.39772    | 0.39772    | 0.39772    |   0.0 |  0.36
Other   |            | 0.05963    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116150 ave      116150 max      116150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116150
Ave neighs/atom = 58.075
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8064.548      -8064.548      -8130.98       -8130.98        257.09838      257.09838      24045.463      24045.463      1344.3913      1344.3913    
      5000  -8067.3751     -8067.3751     -8129.6215     -8129.6215      240.90015      240.90015      24045.369      24045.369      1094.3442      1094.3442    
Loop time of 96.68 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.856 hours/ns, 10.343 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.215     | 96.215     | 96.215     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072591   | 0.072591   | 0.072591   |   0.0 |  0.08
Output  | 0.00017185 | 0.00017185 | 0.00017185 |   0.0 |  0.00
Modify  | 0.33741    | 0.33741    | 0.33741    |   0.0 |  0.35
Other   |            | 0.05429    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116130 ave      116130 max      116130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116130
Ave neighs/atom = 58.065
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 = 251.299661679894, Press = -943.232515443878
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8067.3751     -8067.3751     -8129.6215     -8129.6215      240.90015      240.90015      24045.369      24045.369      1094.3442      1094.3442    
      6000  -8065.2652     -8065.2652     -8130.4698     -8130.4698      252.34843      252.34843      24047.051      24047.051      1094.3606      1094.3606    
Loop time of 96.6965 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.860 hours/ns, 10.342 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.213     | 96.213     | 96.213     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073193   | 0.073193   | 0.073193   |   0.0 |  0.08
Output  | 0.00016946 | 0.00016946 | 0.00016946 |   0.0 |  0.00
Modify  | 0.35581    | 0.35581    | 0.35581    |   0.0 |  0.37
Other   |            | 0.05416    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116132 ave      116132 max      116132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116132
Ave neighs/atom = 58.066
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 = 252.404216351573, Press = -123.84745121124
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8065.2652     -8065.2652     -8130.4698     -8130.4698      252.34843      252.34843      24047.051      24047.051      1094.3606      1094.3606    
      7000  -8068.5311     -8068.5311     -8130.2806     -8130.2806      238.97704      238.97704      24060.301      24060.301     -20.031163     -20.031163    
Loop time of 96.7063 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.863 hours/ns, 10.341 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.222     | 96.222     | 96.222     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073275   | 0.073275   | 0.073275   |   0.0 |  0.08
Output  | 0.00016889 | 0.00016889 | 0.00016889 |   0.0 |  0.00
Modify  | 0.35619    | 0.35619    | 0.35619    |   0.0 |  0.37
Other   |            | 0.05418    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116138 ave      116138 max      116138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116138
Ave neighs/atom = 58.069
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 = 251.765436806521, Press = -45.1346355229638
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8068.5311     -8068.5311     -8130.2806     -8130.2806      238.97704      238.97704      24060.301      24060.301     -20.031163     -20.031163    
      8000  -8065.3803     -8065.3803     -8130.8452     -8130.8452      253.35562      253.35562      24067.446      24067.446     -471.42914     -471.42914    
Loop time of 96.6859 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.857 hours/ns, 10.343 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.202     | 96.202     | 96.202     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073119   | 0.073119   | 0.073119   |   0.0 |  0.08
Output  | 0.00016914 | 0.00016914 | 0.00016914 |   0.0 |  0.00
Modify  | 0.35586    | 0.35586    | 0.35586    |   0.0 |  0.37
Other   |            | 0.05432    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116130 ave      116130 max      116130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116130
Ave neighs/atom = 58.065
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 = 252.055905356555, Press = -26.6871555126921
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8065.3803     -8065.3803     -8130.8452     -8130.8452      253.35562      253.35562      24067.446      24067.446     -471.42914     -471.42914    
      9000  -8066.5009     -8066.5009     -8132.6651     -8132.6651      256.06227      256.06227      24073.604      24073.604     -1183.8072     -1183.8072    
Loop time of 96.5538 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.820 hours/ns, 10.357 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.071     | 96.071     | 96.071     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07345    | 0.07345    | 0.07345    |   0.0 |  0.08
Output  | 0.00016785 | 0.00016785 | 0.00016785 |   0.0 |  0.00
Modify  | 0.35475    | 0.35475    | 0.35475    |   0.0 |  0.37
Other   |            | 0.0544     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2944 ave        2944 max        2944 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116124 ave      116124 max      116124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116124
Ave neighs/atom = 58.062
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 = 252.198313675258, Press = -19.0867226868529
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8066.5009     -8066.5009     -8132.6651     -8132.6651      256.06227      256.06227      24073.604      24073.604     -1183.8072     -1183.8072    
     10000  -8062.8944     -8062.8944     -8131.2275     -8131.2275      264.4559       264.4559       24082.923      24082.923     -1547.7346     -1547.7346    
Loop time of 96.5435 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.818 hours/ns, 10.358 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.06      | 96.06      | 96.06      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073488   | 0.073488   | 0.073488   |   0.0 |  0.08
Output  | 0.00019842 | 0.00019842 | 0.00019842 |   0.0 |  0.00
Modify  | 0.35529    | 0.35529    | 0.35529    |   0.0 |  0.37
Other   |            | 0.05429    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2942 ave        2942 max        2942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116104 ave      116104 max      116104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116104
Ave neighs/atom = 58.052
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 = 252.666674264853, Press = -17.3227395438671
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8062.8944     -8062.8944     -8131.2275     -8131.2275      264.4559       264.4559       24082.923      24082.923     -1547.7346     -1547.7346    
     11000  -8065.8372     -8065.8372     -8131.467      -8131.467       253.99402      253.99402      24082.181      24082.181     -1664.2301     -1664.2301    
Loop time of 96.5183 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.811 hours/ns, 10.361 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    | 96.032     | 96.032     | 96.032     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073723   | 0.073723   | 0.073723   |   0.0 |  0.08
Output  | 0.00020339 | 0.00020339 | 0.00020339 |   0.0 |  0.00
Modify  | 0.35831    | 0.35831    | 0.35831    |   0.0 |  0.37
Other   |            | 0.05442    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2942 ave        2942 max        2942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116122 ave      116122 max      116122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116122
Ave neighs/atom = 58.061
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 = 252.51308021187, Press = -13.5876654427318
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8065.8372     -8065.8372     -8131.467      -8131.467       253.99402      253.99402      24082.181      24082.181     -1664.2301     -1664.2301    
     12000  -8064.0677     -8064.0677     -8129.7043     -8129.7043      254.02051      254.02051      24076.335      24076.335     -1078.0512     -1078.0512    
Loop time of 97.0984 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.972 hours/ns, 10.299 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    | 96.61      | 96.61      | 96.61      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073932   | 0.073932   | 0.073932   |   0.0 |  0.08
Output  | 0.00016792 | 0.00016792 | 0.00016792 |   0.0 |  0.00
Modify  | 0.35881    | 0.35881    | 0.35881    |   0.0 |  0.37
Other   |            | 0.05552    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116118 ave      116118 max      116118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116118
Ave neighs/atom = 58.059
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 = 252.669770192094, Press = -9.07944262934861
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8064.0677     -8064.0677     -8129.7043     -8129.7043      254.02051      254.02051      24076.335      24076.335     -1078.0512     -1078.0512    
     13000  -8066.0354     -8066.0354     -8131.1901     -8131.1901      252.15538      252.15538      24068.995      24068.995     -653.25994     -653.25994    
Loop time of 111.548 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.775 ns/day, 30.986 hours/ns, 8.965 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    | 110.97     | 110.97     | 110.97     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081614   | 0.081614   | 0.081614   |   0.0 |  0.07
Output  | 0.00016642 | 0.00016642 | 0.00016642 |   0.0 |  0.00
Modify  | 0.43537    | 0.43537    | 0.43537    |   0.0 |  0.39
Other   |            | 0.0623     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116114 ave      116114 max      116114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116114
Ave neighs/atom = 58.057
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 = 252.607710072573, Press = -5.77480354266391
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8066.0354     -8066.0354     -8131.1901     -8131.1901      252.15538      252.15538      24068.995      24068.995     -653.25994     -653.25994    
     14000  -8065.2312     -8065.2312     -8131.6968     -8131.6968      257.22891      257.22891      24070.797      24070.797     -855.93419     -855.93419    
Loop time of 113.957 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.758 ns/day, 31.655 hours/ns, 8.775 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.37     | 113.37     | 113.37     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083955   | 0.083955   | 0.083955   |   0.0 |  0.07
Output  | 0.00017095 | 0.00017095 | 0.00017095 |   0.0 |  0.00
Modify  | 0.44418    | 0.44418    | 0.44418    |   0.0 |  0.39
Other   |            | 0.06293    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116110 ave      116110 max      116110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116110
Ave neighs/atom = 58.055
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 = 252.726745581273, Press = -5.70082820090883
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8065.2312     -8065.2312     -8131.6968     -8131.6968      257.22891      257.22891      24070.797      24070.797     -855.93419     -855.93419    
     15000  -8064.4284     -8064.4284     -8129.0602     -8129.0602      250.13203      250.13203      24083.88       24083.88      -1639.4194     -1639.4194    
Loop time of 111.026 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.778 ns/day, 30.841 hours/ns, 9.007 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    | 110.45     | 110.45     | 110.45     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082362   | 0.082362   | 0.082362   |   0.0 |  0.07
Output  | 0.00016714 | 0.00016714 | 0.00016714 |   0.0 |  0.00
Modify  | 0.43146    | 0.43146    | 0.43146    |   0.0 |  0.39
Other   |            | 0.06055    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116136 ave      116136 max      116136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116136
Ave neighs/atom = 58.068
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 = 252.653997120639, Press = -4.10988070151356
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8064.4284     -8064.4284     -8129.0602     -8129.0602      250.13203      250.13203      24083.88       24083.88      -1639.4194     -1639.4194    
     16000  -8065.9575     -8065.9575     -8130.9053     -8130.9053      251.35456      251.35456      24098.189      24098.189     -2989.8665     -2989.8665    
Loop time of 113.168 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.763 ns/day, 31.435 hours/ns, 8.836 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    | 112.58     | 112.58     | 112.58     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08255    | 0.08255    | 0.08255    |   0.0 |  0.07
Output  | 0.00016874 | 0.00016874 | 0.00016874 |   0.0 |  0.00
Modify  | 0.44489    | 0.44489    | 0.44489    |   0.0 |  0.39
Other   |            | 0.06164    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2942 ave        2942 max        2942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116144 ave      116144 max      116144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116144
Ave neighs/atom = 58.072
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 = 252.71589722708, Press = -1.97402076737215
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8065.9575     -8065.9575     -8130.9053     -8130.9053      251.35456      251.35456      24098.189      24098.189     -2989.8665     -2989.8665    
     17000  -8065.5968     -8065.5968     -8133.0017     -8133.0017      260.86366      260.86366      24097.627      24097.627     -3016.557      -3016.557     
Loop time of 112.984 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.765 ns/day, 31.385 hours/ns, 8.851 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.4      | 112.4      | 112.4      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082223   | 0.082223   | 0.082223   |   0.0 |  0.07
Output  | 0.00022762 | 0.00022762 | 0.00022762 |   0.0 |  0.00
Modify  | 0.44191    | 0.44191    | 0.44191    |   0.0 |  0.39
Other   |            | 0.06114    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2942 ave        2942 max        2942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116102 ave      116102 max      116102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116102
Ave neighs/atom = 58.051
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 = 252.704105377792, Press = -1.37187287969239
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8065.5968     -8065.5968     -8133.0017     -8133.0017      260.86366      260.86366      24097.627      24097.627     -3016.557      -3016.557     
     18000  -8063.6632     -8063.6632     -8131.8649     -8131.8649      263.94763      263.94763      24086.924      24086.924     -1935.0598     -1935.0598    
Loop time of 106.022 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.815 ns/day, 29.451 hours/ns, 9.432 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    | 105.48     | 105.48     | 105.48     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078016   | 0.078016   | 0.078016   |   0.0 |  0.07
Output  | 0.00016728 | 0.00016728 | 0.00016728 |   0.0 |  0.00
Modify  | 0.40642    | 0.40642    | 0.40642    |   0.0 |  0.38
Other   |            | 0.05902    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116088 ave      116088 max      116088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116088
Ave neighs/atom = 58.044
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 = 252.897479413532, Press = -0.413737679344401
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8063.6632     -8063.6632     -8131.8649     -8131.8649      263.94763      263.94763      24086.924      24086.924     -1935.0598     -1935.0598    
     19000  -8064.3213     -8064.3213     -8129.9834     -8129.9834      254.1189       254.1189       24072.576      24072.576     -838.98656     -838.98656    
Loop time of 96.8881 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.913 hours/ns, 10.321 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    | 96.399     | 96.399     | 96.399     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073249   | 0.073249   | 0.073249   |   0.0 |  0.08
Output  | 0.00016811 | 0.00016811 | 0.00016811 |   0.0 |  0.00
Modify  | 0.35958    | 0.35958    | 0.35958    |   0.0 |  0.37
Other   |            | 0.05617    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116102 ave      116102 max      116102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116102
Ave neighs/atom = 58.051
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 = 252.956090728955, Press = -0.842911349731929
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8064.3213     -8064.3213     -8129.9834     -8129.9834      254.1189       254.1189       24072.576      24072.576     -838.98656     -838.98656    
     20000  -8066.2363     -8066.2363     -8130.6168     -8130.6168      249.15943      249.15943      24064.879      24064.879     -490.57398     -490.57398    
Loop time of 97.0023 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.945 hours/ns, 10.309 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    | 96.517     | 96.517     | 96.517     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073279   | 0.073279   | 0.073279   |   0.0 |  0.08
Output  | 0.00019996 | 0.00019996 | 0.00019996 |   0.0 |  0.00
Modify  | 0.3542     | 0.3542     | 0.3542     |   0.0 |  0.37
Other   |            | 0.05728    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116118 ave      116118 max      116118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116118
Ave neighs/atom = 58.059
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 = 253.011448632227, Press = -1.61910614698704
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8066.2363     -8066.2363     -8130.6168     -8130.6168      249.15943      249.15943      24064.879      24064.879     -490.57398     -490.57398    
     21000  -8063.1844     -8063.1844     -8130.4993     -8130.4993      260.51561      260.51561      24069.272      24069.272     -609.44082     -609.44082    
Loop time of 96.7739 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.882 hours/ns, 10.333 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    | 96.283     | 96.283     | 96.283     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073271   | 0.073271   | 0.073271   |   0.0 |  0.08
Output  | 0.00016662 | 0.00016662 | 0.00016662 |   0.0 |  0.00
Modify  | 0.36075    | 0.36075    | 0.36075    |   0.0 |  0.37
Other   |            | 0.05648    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2942 ave        2942 max        2942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116098 ave      116098 max      116098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116098
Ave neighs/atom = 58.049
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 = 253.157996888203, Press = -2.07813304142636
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8063.1844     -8063.1844     -8130.4993     -8130.4993      260.51561      260.51561      24069.272      24069.272     -609.44082     -609.44082    
     22000  -8066.3102     -8066.3102     -8132.7506     -8132.7506      257.13087      257.13087      24067.828      24067.828     -687.0085      -687.0085     
Loop time of 96.787 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.885 hours/ns, 10.332 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    | 96.299     | 96.299     | 96.299     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073062   | 0.073062   | 0.073062   |   0.0 |  0.08
Output  | 0.00017086 | 0.00017086 | 0.00017086 |   0.0 |  0.00
Modify  | 0.35839    | 0.35839    | 0.35839    |   0.0 |  0.37
Other   |            | 0.05639    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116136 ave      116136 max      116136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116136
Ave neighs/atom = 58.068
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 = 253.200906445322, Press = -0.898879342575241
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8066.3102     -8066.3102     -8132.7506     -8132.7506      257.13087      257.13087      24067.828      24067.828     -687.0085      -687.0085     
     23000  -8064.655      -8064.655      -8130.6252     -8130.6252      255.31153      255.31153      24068.521      24068.521     -633.57114     -633.57114    
Loop time of 96.9125 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.920 hours/ns, 10.319 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    | 96.423     | 96.423     | 96.423     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073489   | 0.073489   | 0.073489   |   0.0 |  0.08
Output  | 0.00016915 | 0.00016915 | 0.00016915 |   0.0 |  0.00
Modify  | 0.35961    | 0.35961    | 0.35961    |   0.0 |  0.37
Other   |            | 0.05625    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       116124 ave      116124 max      116124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116124
Ave neighs/atom = 58.062
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
24060.2149181968

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0