# 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 2.85487599670887*${_u_distance}
variable latticeconst_converted equal 2.85487599670887*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85487599670887
Lattice spacing in x,y,z = 2.8548760 2.8548760 2.8548760
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 (28.548760 28.548760 28.548760)
  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 (28.548760 28.548760 28.548760)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23268.1442449223    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23268.1442449223/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23268.1442449223/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23268.1442449223/(1*1*${_u_distance})
variable      V0_metal equal 23268.1442449223/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23268.1442449223*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23268.1442449223 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_634187028437_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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7960.2171   -7960.2171   -8030.7966   -8030.7966       273.15       273.15    23268.144    23268.144    3239.8992    3239.8992 
    1000   -7886.4837   -7886.4837   -7950.7039   -7950.7039     248.5388     248.5388    23405.991    23405.991   -2203.6666   -2203.6666 
Loop time of 11.5209 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.499 ns/day, 3.200 hours/ns, 86.799 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    | 11.304     | 11.304     | 11.304     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042277   | 0.042277   | 0.042277   |   0.0 |  0.37
Output  | 0.00024412 | 0.00024412 | 0.00024412 |   0.0 |  0.00
Modify  | 0.15077    | 0.15077    | 0.15077    |   0.0 |  1.31
Other   |            | 0.02335    |            |       |  0.20

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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7886.4837   -7886.4837   -7950.7039   -7950.7039     248.5388     248.5388    23405.991    23405.991   -2203.6666   -2203.6666 
    2000   -7885.9424   -7885.9424   -7956.9459   -7956.9459    274.79059    274.79059    23398.097    23398.097   -2338.5474   -2338.5474 
Loop time of 12.1071 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.136 ns/day, 3.363 hours/ns, 82.596 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    | 11.879     | 11.879     | 11.879     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044146   | 0.044146   | 0.044146   |   0.0 |  0.36
Output  | 0.00011902 | 0.00011902 | 0.00011902 |   0.0 |  0.00
Modify  | 0.15924    | 0.15924    | 0.15924    |   0.0 |  1.32
Other   |            | 0.02506    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 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:      277474.0 ave      277474 max      277474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277474
Ave neighs/atom = 138.73700
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7885.9424   -7885.9424   -7956.9459   -7956.9459    274.79059    274.79059    23398.097    23398.097   -2338.5474   -2338.5474 
    3000   -7887.2111   -7887.2111   -7953.5728   -7953.5728    256.82657    256.82657    23366.825    23366.825    119.50835    119.50835 
Loop time of 11.9818 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.211 ns/day, 3.328 hours/ns, 83.460 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    | 11.763     | 11.763     | 11.763     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042419   | 0.042419   | 0.042419   |   0.0 |  0.35
Output  | 0.00012488 | 0.00012488 | 0.00012488 |   0.0 |  0.00
Modify  | 0.15333    | 0.15333    | 0.15333    |   0.0 |  1.28
Other   |            | 0.02308    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 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:      276700.0 ave      276700 max      276700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276700
Ave neighs/atom = 138.35000
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7887.2111   -7887.2111   -7953.5728   -7953.5728    256.82657    256.82657    23366.825    23366.825    119.50835    119.50835 
    4000   -7885.3274   -7885.3274   -7956.2801   -7956.2801    274.59426    274.59426    23375.279    23375.279   -101.63425   -101.63425 
Loop time of 12.0697 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.158 ns/day, 3.353 hours/ns, 82.852 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    | 11.848     | 11.848     | 11.848     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042968   | 0.042968   | 0.042968   |   0.0 |  0.36
Output  | 0.00012722 | 0.00012722 | 0.00012722 |   0.0 |  0.00
Modify  | 0.15478    | 0.15478    | 0.15478    |   0.0 |  1.28
Other   |            | 0.02422    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 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:      277136.0 ave      277136 max      277136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277136
Ave neighs/atom = 138.56800
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7885.3274   -7885.3274   -7956.2801   -7956.2801    274.59426    274.59426    23375.279    23375.279   -101.63425   -101.63425 
    5000   -7887.6306   -7887.6306   -7957.7265   -7957.7265     271.2784     271.2784    23400.179    23400.179   -1735.3383   -1735.3383 
Loop time of 12.0914 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.146 ns/day, 3.359 hours/ns, 82.703 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    | 11.868     | 11.868     | 11.868     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042781   | 0.042781   | 0.042781   |   0.0 |  0.35
Output  | 9.9411e-05 | 9.9411e-05 | 9.9411e-05 |   0.0 |  0.00
Modify  | 0.15605    | 0.15605    | 0.15605    |   0.0 |  1.29
Other   |            | 0.02486    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 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:      276788.0 ave      276788 max      276788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276788
Ave neighs/atom = 138.39400
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 = 273.580677958443, Press = 211.195271167901
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7887.6306   -7887.6306   -7957.7265   -7957.7265     271.2784     271.2784    23400.179    23400.179   -1735.3383   -1735.3383 
    6000   -7884.7766   -7884.7766   -7954.7568   -7954.7568    270.83042    270.83042    23366.195    23366.195    181.55294    181.55294 
Loop time of 12.2101 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.076 ns/day, 3.392 hours/ns, 81.900 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    | 11.975     | 11.975     | 11.975     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044625   | 0.044625   | 0.044625   |   0.0 |  0.37
Output  | 0.00019587 | 0.00019587 | 0.00019587 |   0.0 |  0.00
Modify  | 0.1636     | 0.1636     | 0.1636     |   0.0 |  1.34
Other   |            | 0.02629    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 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:      276128.0 ave      276128 max      276128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276128
Ave neighs/atom = 138.06400
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 = 272.513124261047, Press = -3.12867868270514
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7884.7766   -7884.7766   -7954.7568   -7954.7568    270.83042    270.83042    23366.195    23366.195    181.55294    181.55294 
    7000   -7886.4352   -7886.4352   -7957.6415   -7957.6415    275.57596    275.57596    23361.455    23361.455    1052.9859    1052.9859 
Loop time of 11.9652 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.221 ns/day, 3.324 hours/ns, 83.575 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    | 11.743     | 11.743     | 11.743     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044507   | 0.044507   | 0.044507   |   0.0 |  0.37
Output  | 8.3781e-05 | 8.3781e-05 | 8.3781e-05 |   0.0 |  0.00
Modify  | 0.15351    | 0.15351    | 0.15351    |   0.0 |  1.28
Other   |            | 0.02409    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 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:      277406.0 ave      277406 max      277406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277406
Ave neighs/atom = 138.70300
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 = 273.091718064921, Press = 15.0092279621036
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7886.4352   -7886.4352   -7957.6415   -7957.6415    275.57596    275.57596    23361.455    23361.455    1052.9859    1052.9859 
    8000   -7884.9653   -7884.9653    -7955.362    -7955.362    272.44259    272.44259    23366.536    23366.536   -13.194638   -13.194638 
Loop time of 12.0444 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.173 ns/day, 3.346 hours/ns, 83.026 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    | 11.817     | 11.817     | 11.817     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043809   | 0.043809   | 0.043809   |   0.0 |  0.36
Output  | 8.5154e-05 | 8.5154e-05 | 8.5154e-05 |   0.0 |  0.00
Modify  | 0.15893    | 0.15893    | 0.15893    |   0.0 |  1.32
Other   |            | 0.02495    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 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:      276702.0 ave      276702 max      276702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276702
Ave neighs/atom = 138.35100
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 = 273.525094703677, Press = 12.6776894182578
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7884.9653   -7884.9653    -7955.362    -7955.362    272.44259    272.44259    23366.536    23366.536   -13.194638   -13.194638 
    9000   -7886.2864   -7886.2864   -7958.9607   -7958.9607    281.25716    281.25716    23365.793    23365.793    734.72252    734.72252 
Loop time of 11.884 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.270 ns/day, 3.301 hours/ns, 84.147 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    | 11.66      | 11.66      | 11.66      |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04202    | 0.04202    | 0.04202    |   0.0 |  0.35
Output  | 0.00019781 | 0.00019781 | 0.00019781 |   0.0 |  0.00
Modify  | 0.15947    | 0.15947    | 0.15947    |   0.0 |  1.34
Other   |            | 0.02278    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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:      277056.0 ave      277056 max      277056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277056
Ave neighs/atom = 138.52800
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 = 273.686603150855, Press = 13.3917677472725
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7886.2864   -7886.2864   -7958.9607   -7958.9607    281.25716    281.25716    23365.793    23365.793    734.72252    734.72252 
   10000   -7886.8022   -7886.8022    -7958.857    -7958.857    278.85953    278.85953    23392.496    23392.496   -1339.7497   -1339.7497 
Loop time of 11.8791 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.273 ns/day, 3.300 hours/ns, 84.182 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    | 11.656     | 11.656     | 11.656     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041984   | 0.041984   | 0.041984   |   0.0 |  0.35
Output  | 9.8745e-05 | 9.8745e-05 | 9.8745e-05 |   0.0 |  0.00
Modify  | 0.15801    | 0.15801    | 0.15801    |   0.0 |  1.33
Other   |            | 0.02298    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 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:      276594.0 ave      276594 max      276594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276594
Ave neighs/atom = 138.29700
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 = 274.027770375765, Press = 3.56821893646185
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7886.8022   -7886.8022    -7958.857    -7958.857    278.85953    278.85953    23392.496    23392.496   -1339.7497   -1339.7497 
   11000   -7890.9358   -7890.9358   -7959.1852   -7959.1852    264.13237    264.13237    23377.248    23377.248   -795.39928   -795.39928 
Loop time of 11.8201 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.310 ns/day, 3.283 hours/ns, 84.601 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    | 11.603     | 11.603     | 11.603     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041579   | 0.041579   | 0.041579   |   0.0 |  0.35
Output  | 9.1513e-05 | 9.1513e-05 | 9.1513e-05 |   0.0 |  0.00
Modify  | 0.15276    | 0.15276    | 0.15276    |   0.0 |  1.29
Other   |            | 0.02244    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 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:      276366.0 ave      276366 max      276366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276366
Ave neighs/atom = 138.18300
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 = 273.665227009298, Press = -7.95335098487544
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7890.9358   -7890.9358   -7959.1852   -7959.1852    264.13237    264.13237    23377.248    23377.248   -795.39928   -795.39928 
   12000   -7885.5614   -7885.5614   -7957.2499   -7957.2499    277.44189    277.44189    23348.948    23348.948    1270.8831    1270.8831 
Loop time of 12.3249 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.010 ns/day, 3.424 hours/ns, 81.136 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    | 12.087     | 12.087     | 12.087     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044471   | 0.044471   | 0.044471   |   0.0 |  0.36
Output  | 0.00017    | 0.00017    | 0.00017    |   0.0 |  0.00
Modify  | 0.1675     | 0.1675     | 0.1675     |   0.0 |  1.36
Other   |            | 0.02528    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 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:      276562.0 ave      276562 max      276562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276562
Ave neighs/atom = 138.28100
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 = 273.375625582217, Press = -2.32429799312789
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7885.5614   -7885.5614   -7957.2499   -7957.2499    277.44189    277.44189    23348.948    23348.948    1270.8831    1270.8831 
   13000   -7885.2969   -7885.2969   -7955.8646   -7955.8646    273.10424    273.10424    23358.739    23358.739    592.01777    592.01777 
Loop time of 11.8681 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.280 ns/day, 3.297 hours/ns, 84.260 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    | 11.643     | 11.643     | 11.643     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042166   | 0.042166   | 0.042166   |   0.0 |  0.36
Output  | 9.6301e-05 | 9.6301e-05 | 9.6301e-05 |   0.0 |  0.00
Modify  | 0.15975    | 0.15975    | 0.15975    |   0.0 |  1.35
Other   |            | 0.02271    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 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:      277170.0 ave      277170 max      277170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277170
Ave neighs/atom = 138.58500
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 = 273.149887778539, Press = 5.40836044484398
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7885.2969   -7885.2969   -7955.8646   -7955.8646    273.10424    273.10424    23358.739    23358.739    592.01777    592.01777 
   14000    -7886.793    -7886.793   -7957.4291   -7957.4291    273.36907    273.36907    23373.676    23373.676   -419.15958   -419.15958 
Loop time of 11.8009 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.322 ns/day, 3.278 hours/ns, 84.740 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    | 11.579     | 11.579     | 11.579     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041853   | 0.041853   | 0.041853   |   0.0 |  0.35
Output  | 9.2077e-05 | 9.2077e-05 | 9.2077e-05 |   0.0 |  0.00
Modify  | 0.15798    | 0.15798    | 0.15798    |   0.0 |  1.34
Other   |            | 0.02199    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 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:      277006.0 ave      277006 max      277006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277006
Ave neighs/atom = 138.50300
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 = 273.114953250632, Press = -2.17011084701135
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -7886.793    -7886.793   -7957.4291   -7957.4291    273.36907    273.36907    23373.676    23373.676   -419.15958   -419.15958 
   15000   -7883.8628   -7883.8628   -7957.3367   -7957.3367    284.35138    284.35138    23353.872    23353.872    1309.3378    1309.3378 
Loop time of 11.9316 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.241 ns/day, 3.314 hours/ns, 83.811 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    | 11.705     | 11.705     | 11.705     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042078   | 0.042078   | 0.042078   |   0.0 |  0.35
Output  | 0.00011621 | 0.00011621 | 0.00011621 |   0.0 |  0.00
Modify  | 0.16151    | 0.16151    | 0.16151    |   0.0 |  1.35
Other   |            | 0.02275    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 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:      277054.0 ave      277054 max      277054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277054
Ave neighs/atom = 138.52700
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 = 273.171958938154, Press = 1.21372280812845
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7883.8628   -7883.8628   -7957.3367   -7957.3367    284.35138    284.35138    23353.872    23353.872    1309.3378    1309.3378 
   16000   -7886.9786   -7886.9786   -7956.2492   -7956.2492    268.08417    268.08417    23366.004    23366.004    564.12943    564.12943 
Loop time of 12.0338 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.180 ns/day, 3.343 hours/ns, 83.100 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    | 11.809     | 11.809     | 11.809     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042819   | 0.042819   | 0.042819   |   0.0 |  0.36
Output  | 6.1594e-05 | 6.1594e-05 | 6.1594e-05 |   0.0 |  0.00
Modify  | 0.15921    | 0.15921    | 0.15921    |   0.0 |  1.32
Other   |            | 0.02297    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 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:      276886.0 ave      276886 max      276886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276886
Ave neighs/atom = 138.44300
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 = 273.06446298474, Press = 4.84291097241165
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7886.9786   -7886.9786   -7956.2492   -7956.2492    268.08417    268.08417    23366.004    23366.004    564.12943    564.12943 
   17000   -7884.4176   -7884.4176   -7956.1141   -7956.1141      277.473      277.473    23389.347    23389.347   -1331.8794   -1331.8794 
Loop time of 11.9669 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.220 ns/day, 3.324 hours/ns, 83.564 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    | 11.741     | 11.741     | 11.741     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042721   | 0.042721   | 0.042721   |   0.0 |  0.36
Output  | 9.2768e-05 | 9.2768e-05 | 9.2768e-05 |   0.0 |  0.00
Modify  | 0.16037    | 0.16037    | 0.16037    |   0.0 |  1.34
Other   |            | 0.02286    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 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:      276884.0 ave      276884 max      276884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276884
Ave neighs/atom = 138.44200
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23370.963685879

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0