# 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 3.5200000628829002*${_u_distance}
variable latticeconst_converted equal 3.5200000628829002*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5200000628829
Lattice spacing in x,y,z = 3.5200001 3.5200001 3.5200001
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 (35.200001 35.200001 35.200001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200001 35.200001 35.200001)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2103374329    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2103374329/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2103374329/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2103374329/(1*1*${_u_distance})
variable      V0_metal equal 43614.2103374329/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2103374329*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2103374329 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_776437554506_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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15     43614.21     43614.21    3204.6854    3204.6854 
    1000   -17527.114   -17527.114    -17667.21    -17667.21    271.02604    271.02604    44107.736    44107.736   -2999.6643   -2999.6643 
Loop time of 5.27683 on 1 procs for 1000 steps with 4000 atoms

Performance: 16.373 ns/day, 1.466 hours/ns, 189.508 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1268     | 5.1268     | 5.1268     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021616   | 0.021616   | 0.021616   |   0.0 |  0.41
Output  | 0.00015332 | 0.00015332 | 0.00015332 |   0.0 |  0.00
Modify  | 0.11785    | 0.11785    | 0.11785    |   0.0 |  2.23
Other   |            | 0.01046    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17527.114   -17527.114    -17667.21    -17667.21    271.02604    271.02604    44107.736    44107.736   -2999.6643   -2999.6643 
    2000   -17538.038   -17538.038   -17668.887   -17668.887    253.13556    253.13556    44001.281    44001.281    776.22178    776.22178 
Loop time of 8.40801 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.276 ns/day, 2.336 hours/ns, 118.934 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.258      | 8.258      | 8.258      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021722   | 0.021722   | 0.021722   |   0.0 |  0.26
Output  | 0.00023089 | 0.00023089 | 0.00023089 |   0.0 |  0.00
Modify  | 0.11762    | 0.11762    | 0.11762    |   0.0 |  1.40
Other   |            | 0.01046    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535748.0 ave      535748 max      535748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535748
Ave neighs/atom = 133.93700
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17538.038   -17538.038   -17668.887   -17668.887    253.13556    253.13556    44001.281    44001.281    776.22178    776.22178 
    3000   -17533.843   -17533.843   -17663.313   -17663.313    250.46752    250.46752    44055.293    44055.293   -767.13263   -767.13263 
Loop time of 8.35959 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.335 ns/day, 2.322 hours/ns, 119.623 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2093     | 8.2093     | 8.2093     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021968   | 0.021968   | 0.021968   |   0.0 |  0.26
Output  | 0.00017838 | 0.00017838 | 0.00017838 |   0.0 |  0.00
Modify  | 0.1176     | 0.1176     | 0.1176     |   0.0 |  1.41
Other   |            | 0.01054    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535850.0 ave      535850 max      535850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535850
Ave neighs/atom = 133.96250
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17533.843   -17533.843   -17663.313   -17663.313    250.46752    250.46752    44055.293    44055.293   -767.13263   -767.13263 
    4000   -17534.196   -17534.196    -17662.87    -17662.87    248.92855    248.92855    44017.012    44017.012    712.87564    712.87564 
Loop time of 8.40281 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.282 ns/day, 2.334 hours/ns, 119.008 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    | 8.253      | 8.253      | 8.253      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02195    | 0.02195    | 0.02195    |   0.0 |  0.26
Output  | 7.1354e-05 | 7.1354e-05 | 7.1354e-05 |   0.0 |  0.00
Modify  | 0.1174     | 0.1174     | 0.1174     |   0.0 |  1.40
Other   |            | 0.01042    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535802.0 ave      535802 max      535802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535802
Ave neighs/atom = 133.95050
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17534.196   -17534.196    -17662.87    -17662.87    248.92855    248.92855    44017.012    44017.012    712.87564    712.87564 
    5000   -17536.332   -17536.332   -17667.244   -17667.244    253.25874    253.25874    44042.203    44042.203   -638.06368   -638.06368 
Loop time of 8.39237 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.295 ns/day, 2.331 hours/ns, 119.156 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    | 8.2416     | 8.2416     | 8.2416     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022132   | 0.022132   | 0.022132   |   0.0 |  0.26
Output  | 4.807e-05  | 4.807e-05  | 4.807e-05  |   0.0 |  0.00
Modify  | 0.11813    | 0.11813    | 0.11813    |   0.0 |  1.41
Other   |            | 0.01049    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535776.0 ave      535776 max      535776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535776
Ave neighs/atom = 133.94400
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 = 254.642196867696, Press = 98.2042179031933
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17536.332   -17536.332   -17667.244   -17667.244    253.25874    253.25874    44042.203    44042.203   -638.06368   -638.06368 
    6000   -17533.211   -17533.211   -17665.831   -17665.831    256.56104    256.56104    43991.722    43991.722    1546.5685    1546.5685 
Loop time of 8.44733 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.228 ns/day, 2.346 hours/ns, 118.381 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    | 8.2936     | 8.2936     | 8.2936     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022136   | 0.022136   | 0.022136   |   0.0 |  0.26
Output  | 4.3481e-05 | 4.3481e-05 | 4.3481e-05 |   0.0 |  0.00
Modify  | 0.12104    | 0.12104    | 0.12104    |   0.0 |  1.43
Other   |            | 0.0105     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535882.0 ave      535882 max      535882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535882
Ave neighs/atom = 133.97050
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 = 252.874211051386, Press = -1.0733575107538
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17533.211   -17533.211   -17665.831   -17665.831    256.56104    256.56104    43991.722    43991.722    1546.5685    1546.5685 
    7000   -17536.597   -17536.597   -17668.731   -17668.731    255.62157    255.62157    44066.846    44066.846   -1747.0349   -1747.0349 
Loop time of 8.42614 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.254 ns/day, 2.341 hours/ns, 118.678 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    | 8.2727     | 8.2727     | 8.2727     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022025   | 0.022025   | 0.022025   |   0.0 |  0.26
Output  | 8.3907e-05 | 8.3907e-05 | 8.3907e-05 |   0.0 |  0.00
Modify  | 0.12091    | 0.12091    | 0.12091    |   0.0 |  1.43
Other   |            | 0.01042    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535820.0 ave      535820 max      535820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535820
Ave neighs/atom = 133.95500
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 = 253.209383672697, Press = 22.5824484523453
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17536.597   -17536.597   -17668.731   -17668.731    255.62157    255.62157    44066.846    44066.846   -1747.0349   -1747.0349 
    8000   -17534.098   -17534.098   -17664.564   -17664.564    252.39555    252.39555    44003.909    44003.909    1129.8955    1129.8955 
Loop time of 8.42152 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.259 ns/day, 2.339 hours/ns, 118.743 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    | 8.2686     | 8.2686     | 8.2686     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021935   | 0.021935   | 0.021935   |   0.0 |  0.26
Output  | 4.3923e-05 | 4.3923e-05 | 4.3923e-05 |   0.0 |  0.00
Modify  | 0.12052    | 0.12052    | 0.12052    |   0.0 |  1.43
Other   |            | 0.01039    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535838.0 ave      535838 max      535838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535838
Ave neighs/atom = 133.95950
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 = 252.919074007281, Press = -9.98292987774502
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17534.098   -17534.098   -17664.564   -17664.564    252.39555    252.39555    44003.909    44003.909    1129.8955    1129.8955 
    9000   -17538.559   -17538.559   -17667.397   -17667.397    249.24524    249.24524    44023.991    44023.991    9.4060725    9.4060725 
Loop time of 8.3899 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.298 ns/day, 2.331 hours/ns, 119.191 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    | 8.2367     | 8.2367     | 8.2367     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022036   | 0.022036   | 0.022036   |   0.0 |  0.26
Output  | 4.2069e-05 | 4.2069e-05 | 4.2069e-05 |   0.0 |  0.00
Modify  | 0.12072    | 0.12072    | 0.12072    |   0.0 |  1.44
Other   |            | 0.01039    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535804.0 ave      535804 max      535804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535804
Ave neighs/atom = 133.95100
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 = 252.60152069458, Press = 10.0509421253806
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17538.559   -17538.559   -17667.397   -17667.397    249.24524    249.24524    44023.991    44023.991    9.4060725    9.4060725 
   10000   -17534.194   -17534.194   -17665.003   -17665.003    253.06025    253.06025    44040.296    44040.296   -415.53853   -415.53853 
Loop time of 8.41153 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.272 ns/day, 2.337 hours/ns, 118.884 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    | 8.2584     | 8.2584     | 8.2584     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021951   | 0.021951   | 0.021951   |   0.0 |  0.26
Output  | 4.5906e-05 | 4.5906e-05 | 4.5906e-05 |   0.0 |  0.00
Modify  | 0.1207     | 0.1207     | 0.1207     |   0.0 |  1.43
Other   |            | 0.01042    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      535784.0 ave      535784 max      535784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535784
Ave neighs/atom = 133.94600
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 = 252.679388571431, Press = -1.87537707709206
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17534.194   -17534.194   -17665.003   -17665.003    253.06025    253.06025    44040.296    44040.296   -415.53853   -415.53853 
   11000   -17534.001   -17534.001   -17665.201   -17665.201    253.81477    253.81477    44012.998    44012.998    733.60871    733.60871 
Loop time of 8.39164 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.296 ns/day, 2.331 hours/ns, 119.166 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    | 8.238      | 8.238      | 8.238      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022085   | 0.022085   | 0.022085   |   0.0 |  0.26
Output  | 4.807e-05  | 4.807e-05  | 4.807e-05  |   0.0 |  0.00
Modify  | 0.12104    | 0.12104    | 0.12104    |   0.0 |  1.44
Other   |            | 0.01048    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535784.0 ave      535784 max      535784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535784
Ave neighs/atom = 133.94600
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 = 252.698884077257, Press = 6.39027880699499
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17534.001   -17534.001   -17665.201   -17665.201    253.81477    253.81477    44012.998    44012.998    733.60871    733.60871 
   12000   -17536.149   -17536.149   -17667.909   -17667.909    254.89939    254.89939    44070.001    44070.001   -1781.0312   -1781.0312 
Loop time of 8.4042 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.281 ns/day, 2.334 hours/ns, 118.988 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    | 8.2507     | 8.2507     | 8.2507     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021965   | 0.021965   | 0.021965   |   0.0 |  0.26
Output  | 4.6777e-05 | 4.6777e-05 | 4.6777e-05 |   0.0 |  0.00
Modify  | 0.12103    | 0.12103    | 0.12103    |   0.0 |  1.44
Other   |            | 0.01044    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      535832.0 ave      535832 max      535832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535832
Ave neighs/atom = 133.95800
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 = 252.802803196003, Press = -0.949436287816559
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17536.149   -17536.149   -17667.909   -17667.909    254.89939    254.89939    44070.001    44070.001   -1781.0312   -1781.0312 
   13000   -17530.746   -17530.746   -17665.232   -17665.232    260.17278    260.17278    43954.783    43954.783    3089.8192    3089.8192 
Loop time of 8.43112 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.248 ns/day, 2.342 hours/ns, 118.608 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    | 8.2776     | 8.2776     | 8.2776     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022105   | 0.022105   | 0.022105   |   0.0 |  0.26
Output  | 4.3351e-05 | 4.3351e-05 | 4.3351e-05 |   0.0 |  0.00
Modify  | 0.12096    | 0.12096    | 0.12096    |   0.0 |  1.43
Other   |            | 0.01042    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535782.0 ave      535782 max      535782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535782
Ave neighs/atom = 133.94550
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 = 253.081410669443, Press = 1.08240173475258
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17530.746   -17530.746   -17665.232   -17665.232    260.17278    260.17278    43954.783    43954.783    3089.8192    3089.8192 
   14000    -17535.06    -17535.06   -17663.544   -17663.544    248.56155    248.56155    44059.157    44059.157   -1019.9189   -1019.9189 
Loop time of 8.39735 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.289 ns/day, 2.333 hours/ns, 119.085 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    | 8.2443     | 8.2443     | 8.2443     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021856   | 0.021856   | 0.021856   |   0.0 |  0.26
Output  | 4.3381e-05 | 4.3381e-05 | 4.3381e-05 |   0.0 |  0.00
Modify  | 0.12076    | 0.12076    | 0.12076    |   0.0 |  1.44
Other   |            | 0.01041    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535882.0 ave      535882 max      535882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535882
Ave neighs/atom = 133.97050
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 = 253.167690328271, Press = 4.43592184411985
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -17535.06    -17535.06   -17663.544   -17663.544    248.56155    248.56155    44059.157    44059.157   -1019.9189   -1019.9189 
   15000   -17532.088   -17532.088   -17665.534   -17665.534    258.16042    258.16042    44018.966    44018.966    546.89127    546.89127 
Loop time of 8.43423 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.244 ns/day, 2.343 hours/ns, 118.564 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    | 8.281      | 8.281      | 8.281      |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021911   | 0.021911   | 0.021911   |   0.0 |  0.26
Output  | 8.0951e-05 | 8.0951e-05 | 8.0951e-05 |   0.0 |  0.00
Modify  | 0.12077    | 0.12077    | 0.12077    |   0.0 |  1.43
Other   |            | 0.01042    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535812.0 ave      535812 max      535812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535812
Ave neighs/atom = 133.95300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.328761356075, Press = -1.01310670809345
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17532.088   -17532.088   -17665.534   -17665.534    258.16042    258.16042    44018.966    44018.966    546.89127    546.89127 
   16000   -17533.691   -17533.691   -17667.329   -17667.329    258.53284    258.53284    44034.865    44034.865   -328.90152   -328.90152 
Loop time of 8.42928 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.250 ns/day, 2.341 hours/ns, 118.634 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    | 8.2764     | 8.2764     | 8.2764     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021937   | 0.021937   | 0.021937   |   0.0 |  0.26
Output  | 9.2093e-05 | 9.2093e-05 | 9.2093e-05 |   0.0 |  0.00
Modify  | 0.12045    | 0.12045    | 0.12045    |   0.0 |  1.43
Other   |            | 0.01039    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      535846.0 ave      535846 max      535846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535846
Ave neighs/atom = 133.96150
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 = 253.284327013801, Press = 3.92500588891457
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17533.691   -17533.691   -17667.329   -17667.329    258.53284    258.53284    44034.865    44034.865   -328.90152   -328.90152 
   17000   -17534.194   -17534.194   -17668.227   -17668.227     259.2948     259.2948    44047.709    44047.709   -891.76499   -891.76499 
Loop time of 8.39209 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.295 ns/day, 2.331 hours/ns, 119.160 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    | 8.2388     | 8.2388     | 8.2388     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021981   | 0.021981   | 0.021981   |   0.0 |  0.26
Output  | 0.00011482 | 0.00011482 | 0.00011482 |   0.0 |  0.00
Modify  | 0.1208     | 0.1208     | 0.1208     |   0.0 |  1.44
Other   |            | 0.01045    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535828.0 ave      535828 max      535828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535828
Ave neighs/atom = 133.95700
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 = 253.216194439281, Press = -2.32464211463424
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17534.194   -17534.194   -17668.227   -17668.227     259.2948     259.2948    44047.709    44047.709   -891.76499   -891.76499 
   18000   -17530.168   -17530.168   -17664.975   -17664.975    260.79248    260.79248    43957.677    43957.677    3018.6588    3018.6588 
Loop time of 8.38436 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.305 ns/day, 2.329 hours/ns, 119.270 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    | 8.231      | 8.231      | 8.231      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021974   | 0.021974   | 0.021974   |   0.0 |  0.26
Output  | 4.2279e-05 | 4.2279e-05 | 4.2279e-05 |   0.0 |  0.00
Modify  | 0.12088    | 0.12088    | 0.12088    |   0.0 |  1.44
Other   |            | 0.01045    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      535814.0 ave      535814 max      535814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535814
Ave neighs/atom = 133.95350
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 = 253.227815306589, Press = 5.36926706899829
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17530.168   -17530.168   -17664.975   -17664.975    260.79248    260.79248    43957.677    43957.677    3018.6588    3018.6588 
   19000    -17535.04    -17535.04   -17665.448   -17665.448    252.28446    252.28446    44076.623    44076.623   -1833.7118   -1833.7118 
Loop time of 8.40837 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.275 ns/day, 2.336 hours/ns, 118.929 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    | 8.2555     | 8.2555     | 8.2555     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02179    | 0.02179    | 0.02179    |   0.0 |  0.26
Output  | 5.4282e-05 | 5.4282e-05 | 5.4282e-05 |   0.0 |  0.00
Modify  | 0.12057    | 0.12057    | 0.12057    |   0.0 |  1.43
Other   |            | 0.01045    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      535864.0 ave      535864 max      535864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535864
Ave neighs/atom = 133.96600
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 = 253.319337710554, Press = 0.768408949143587
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 = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17535.04    -17535.04   -17665.448   -17665.448    252.28446    252.28446    44076.623    44076.623   -1833.7118   -1833.7118 
   20000   -17536.945   -17536.945   -17666.115   -17666.115    249.88777    249.88777    44000.034    44000.034    1070.5574    1070.5574 
Loop time of 8.4346 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.244 ns/day, 2.343 hours/ns, 118.559 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    | 8.2804     | 8.2804     | 8.2804     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022628   | 0.022628   | 0.022628   |   0.0 |  0.27
Output  | 4.6187e-05 | 4.6187e-05 | 4.6187e-05 |   0.0 |  0.00
Modify  | 0.12103    | 0.12103    | 0.12103    |   0.0 |  1.43
Other   |            | 0.01048    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      535740.0 ave      535740 max      535740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535740
Ave neighs/atom = 133.93500
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
44029.2015006575

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0