# 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 3.303897500038147*${_u_distance}
variable latticeconst_converted equal 3.303897500038147*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30389750003815
Lattice spacing in x,y,z = 3.3038975 3.3038975 3.3038975
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 (33.038975 33.038975 33.038975)
  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 (33.038975 33.038975 33.038975)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36064.4817714662    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36064.4817714662/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36064.4817714662/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36064.4817714662/(1*1*${_u_distance})
variable      V0_metal equal 36064.4817714662/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36064.4817714662*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36064.4817714662 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_645806019892_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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16113.789   -16113.789   -16199.872   -16199.872       333.15       333.15    36064.482    36064.482    2549.5245    2549.5245 
    1000   -16028.509   -16028.509   -16112.549   -16112.549    325.24662    325.24662    36512.099    36512.099   -1723.4825   -1723.4825 
Loop time of 10.88 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.941 ns/day, 3.022 hours/ns, 91.911 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.637     | 10.637     | 10.637     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04256    | 0.04256    | 0.04256    |   0.0 |  0.39
Output  | 0.00030762 | 0.00030762 | 0.00030762 |   0.0 |  0.00
Modify  | 0.1701     | 0.1701     | 0.1701     |   0.0 |  1.56
Other   |            | 0.03043    |            |       |  0.28

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16028.509   -16028.509   -16112.549   -16112.549    325.24662    325.24662    36512.099    36512.099   -1723.4825   -1723.4825 
    2000   -16025.749   -16025.749   -16111.639   -16111.639    332.40125    332.40125    36501.351    36501.351   -681.07339   -681.07339 
Loop time of 10.1095 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.546 ns/day, 2.808 hours/ns, 98.917 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9129     | 9.9129     | 9.9129     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034076   | 0.034076   | 0.034076   |   0.0 |  0.34
Output  | 8.5157e-05 | 8.5157e-05 | 8.5157e-05 |   0.0 |  0.00
Modify  | 0.1424     | 0.1424     | 0.1424     |   0.0 |  1.41
Other   |            | 0.02008    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222552.0 ave      222552 max      222552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222552
Ave neighs/atom = 111.27600
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16025.749   -16025.749   -16111.639   -16111.639    332.40125    332.40125    36501.351    36501.351   -681.07339   -681.07339 
    3000   -16031.618   -16031.618   -16118.491   -16118.491    336.20709    336.20709    36422.143    36422.143     1970.942     1970.942 
Loop time of 9.82774 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.791 ns/day, 2.730 hours/ns, 101.753 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    | 9.6399     | 9.6399     | 9.6399     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032729   | 0.032729   | 0.032729   |   0.0 |  0.33
Output  | 9.8009e-05 | 9.8009e-05 | 9.8009e-05 |   0.0 |  0.00
Modify  | 0.13661    | 0.13661    | 0.13661    |   0.0 |  1.39
Other   |            | 0.01844    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222594.0 ave      222594 max      222594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222594
Ave neighs/atom = 111.29700
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 = 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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16031.618   -16031.618   -16118.491   -16118.491    336.20709    336.20709    36422.143    36422.143     1970.942     1970.942 
    4000   -16022.987   -16022.987   -16114.174   -16114.174    352.90399    352.90399    36508.133    36508.133    -1191.572    -1191.572 
Loop time of 9.83472 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.785 ns/day, 2.732 hours/ns, 101.681 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    | 9.6473     | 9.6473     | 9.6473     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032627   | 0.032627   | 0.032627   |   0.0 |  0.33
Output  | 8.6295e-05 | 8.6295e-05 | 8.6295e-05 |   0.0 |  0.00
Modify  | 0.13631    | 0.13631    | 0.13631    |   0.0 |  1.39
Other   |            | 0.01839    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      223020.0 ave      223020 max      223020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223020
Ave neighs/atom = 111.51000
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16022.987   -16022.987   -16114.174   -16114.174    352.90399    352.90399    36508.133    36508.133    -1191.572    -1191.572 
    5000   -16031.591   -16031.591   -16114.087   -16114.087    319.26762    319.26762    36464.229    36464.229    716.53869    716.53869 
Loop time of 9.82127 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.797 ns/day, 2.728 hours/ns, 101.820 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    | 9.6336     | 9.6336     | 9.6336     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032613   | 0.032613   | 0.032613   |   0.0 |  0.33
Output  | 9.0204e-05 | 9.0204e-05 | 9.0204e-05 |   0.0 |  0.00
Modify  | 0.13652    | 0.13652    | 0.13652    |   0.0 |  1.39
Other   |            | 0.01842    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222788.0 ave      222788 max      222788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222788
Ave neighs/atom = 111.39400
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 = 321.466232003637, Press = -42.0641087107985
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16031.591   -16031.591   -16114.087   -16114.087    319.26762    319.26762    36464.229    36464.229    716.53869    716.53869 
    6000    -16027.33    -16027.33   -16113.006   -16113.006    331.57214    331.57214    36457.687    36457.687    1205.9838    1205.9838 
Loop time of 9.82787 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.791 ns/day, 2.730 hours/ns, 101.751 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    | 9.636      | 9.636      | 9.636      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032682   | 0.032682   | 0.032682   |   0.0 |  0.33
Output  | 0.00016658 | 0.00016658 | 0.00016658 |   0.0 |  0.00
Modify  | 0.1404     | 0.1404     | 0.1404     |   0.0 |  1.43
Other   |            | 0.01866    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222680.0 ave      222680 max      222680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222680
Ave neighs/atom = 111.34000
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 = 332.27865024685, Press = -17.8621375646594
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -16027.33    -16027.33   -16113.006   -16113.006    331.57214    331.57214    36457.687    36457.687    1205.9838    1205.9838 
    7000   -16031.792   -16031.792   -16115.904   -16115.904    325.52107    325.52107    36429.742    36429.742    2092.1324    2092.1324 
Loop time of 9.83586 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.784 ns/day, 2.732 hours/ns, 101.669 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    | 9.6447     | 9.6447     | 9.6447     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032713   | 0.032713   | 0.032713   |   0.0 |  0.33
Output  | 4.8891e-05 | 4.8891e-05 | 4.8891e-05 |   0.0 |  0.00
Modify  | 0.13975    | 0.13975    | 0.13975    |   0.0 |  1.42
Other   |            | 0.01861    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222720.0 ave      222720 max      222720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222720
Ave neighs/atom = 111.36000
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 = 331.508815111722, Press = -10.8762493588667
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16031.792   -16031.792   -16115.904   -16115.904    325.52107    325.52107    36429.742    36429.742    2092.1324    2092.1324 
    8000   -16024.308   -16024.308   -16112.132   -16112.132    339.88546    339.88546    36521.716    36521.716   -1958.8572   -1958.8572 
Loop time of 9.865 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.758 ns/day, 2.740 hours/ns, 101.368 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    | 9.6738     | 9.6738     | 9.6738     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032764   | 0.032764   | 0.032764   |   0.0 |  0.33
Output  | 5.6659e-05 | 5.6659e-05 | 5.6659e-05 |   0.0 |  0.00
Modify  | 0.1397     | 0.1397     | 0.1397     |   0.0 |  1.42
Other   |            | 0.01864    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222956.0 ave      222956 max      222956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222956
Ave neighs/atom = 111.47800
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 = 332.171556417448, Press = -19.7018991902856
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16024.308   -16024.308   -16112.132   -16112.132    339.88546    339.88546    36521.716    36521.716   -1958.8572   -1958.8572 
    9000   -16029.143   -16029.143   -16115.479   -16115.479    334.12873    334.12873    36440.671    36440.671    1807.4736    1807.4736 
Loop time of 9.83266 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.787 ns/day, 2.731 hours/ns, 101.702 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    | 9.6412     | 9.6412     | 9.6412     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032732   | 0.032732   | 0.032732   |   0.0 |  0.33
Output  | 7.9837e-05 | 7.9837e-05 | 7.9837e-05 |   0.0 |  0.00
Modify  | 0.13996    | 0.13996    | 0.13996    |   0.0 |  1.42
Other   |            | 0.01868    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222640.0 ave      222640 max      222640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222640
Ave neighs/atom = 111.32000
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 = 332.90654961968, Press = 15.8513255591398
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16029.143   -16029.143   -16115.479   -16115.479    334.12873    334.12873    36440.671    36440.671    1807.4736    1807.4736 
   10000   -16023.805   -16023.805   -16111.419   -16111.419    339.07402    339.07402    36463.287    36463.287    1645.1733    1645.1733 
Loop time of 9.84572 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.775 ns/day, 2.735 hours/ns, 101.567 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    | 9.6544     | 9.6544     | 9.6544     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032876   | 0.032876   | 0.032876   |   0.0 |  0.33
Output  | 7.1479e-05 | 7.1479e-05 | 7.1479e-05 |   0.0 |  0.00
Modify  | 0.13967    | 0.13967    | 0.13967    |   0.0 |  1.42
Other   |            | 0.01867    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222932.0 ave      222932 max      222932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222932
Ave neighs/atom = 111.46600
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 = 333.469290975006, Press = -13.4223228687346
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16023.805   -16023.805   -16111.419   -16111.419    339.07402    339.07402    36463.287    36463.287    1645.1733    1645.1733 
   11000   -16028.353   -16028.353   -16112.893   -16112.893    327.18107    327.18107     36501.25     36501.25   -865.22321   -865.22321 
Loop time of 9.86857 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.755 ns/day, 2.741 hours/ns, 101.332 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    | 9.6774     | 9.6774     | 9.6774     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032702   | 0.032702   | 0.032702   |   0.0 |  0.33
Output  | 5.7157e-05 | 5.7157e-05 | 5.7157e-05 |   0.0 |  0.00
Modify  | 0.1398     | 0.1398     | 0.1398     |   0.0 |  1.42
Other   |            | 0.01862    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222878.0 ave      222878 max      222878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222878
Ave neighs/atom = 111.43900
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 = 333.649967688226, Press = 0.898994111902079
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16028.353   -16028.353   -16112.893   -16112.893    327.18107    327.18107     36501.25     36501.25   -865.22321   -865.22321 
   12000   -16027.571   -16027.571   -16113.181   -16113.181    331.32092    331.32092    36446.512    36446.512    1855.8338    1855.8338 
Loop time of 9.83026 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.789 ns/day, 2.731 hours/ns, 101.727 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    | 9.6392     | 9.6392     | 9.6392     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032748   | 0.032748   | 0.032748   |   0.0 |  0.33
Output  | 7.6491e-05 | 7.6491e-05 | 7.6491e-05 |   0.0 |  0.00
Modify  | 0.13957    | 0.13957    | 0.13957    |   0.0 |  1.42
Other   |            | 0.01865    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222678.0 ave      222678 max      222678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222678
Ave neighs/atom = 111.33900
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 = 333.277142360425, Press = -9.08381765734676
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16027.571   -16027.571   -16113.181   -16113.181    331.32092    331.32092    36446.512    36446.512    1855.8338    1855.8338 
   13000   -16032.837   -16032.837   -16115.948   -16115.948    321.64665    321.64665    36465.061    36465.061    348.92824    348.92824 
Loop time of 9.84546 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.776 ns/day, 2.735 hours/ns, 101.570 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    | 9.6545     | 9.6545     | 9.6545     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032693   | 0.032693   | 0.032693   |   0.0 |  0.33
Output  | 4.8042e-05 | 4.8042e-05 | 4.8042e-05 |   0.0 |  0.00
Modify  | 0.13958    | 0.13958    | 0.13958    |   0.0 |  1.42
Other   |            | 0.01863    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222740.0 ave      222740 max      222740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222740
Ave neighs/atom = 111.37000
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 = 333.036586888242, Press = -2.1570459481336
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16032.837   -16032.837   -16115.948   -16115.948    321.64665    321.64665    36465.061    36465.061    348.92824    348.92824 
   14000   -16027.738   -16027.738   -16112.789   -16112.789    329.15706    329.15706    36473.762    36473.762    438.24271    438.24271 
Loop time of 9.85108 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.771 ns/day, 2.736 hours/ns, 101.512 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    | 9.6597     | 9.6597     | 9.6597     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032691   | 0.032691   | 0.032691   |   0.0 |  0.33
Output  | 7.9102e-05 | 7.9102e-05 | 7.9102e-05 |   0.0 |  0.00
Modify  | 0.13991    | 0.13991    | 0.13991    |   0.0 |  1.42
Other   |            | 0.01875    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222808.0 ave      222808 max      222808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222808
Ave neighs/atom = 111.40400
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 = 332.773248941766, Press = -4.42420839334438
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16027.738   -16027.738   -16112.789   -16112.789    329.15706    329.15706    36473.762    36473.762    438.24271    438.24271 
   15000   -16029.347   -16029.347   -16115.779   -16115.779    334.49804    334.49804    36440.309    36440.309    1522.5236    1522.5236 
Loop time of 9.83821 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.782 ns/day, 2.733 hours/ns, 101.644 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    | 9.6473     | 9.6473     | 9.6473     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032729   | 0.032729   | 0.032729   |   0.0 |  0.33
Output  | 6.637e-05  | 6.637e-05  | 6.637e-05  |   0.0 |  0.00
Modify  | 0.13951    | 0.13951    | 0.13951    |   0.0 |  1.42
Other   |            | 0.01863    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222708.0 ave      222708 max      222708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222708
Ave neighs/atom = 111.35400
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 = 332.769408477747, Press = -2.38134434250353
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16029.347   -16029.347   -16115.779   -16115.779    334.49804    334.49804    36440.309    36440.309    1522.5236    1522.5236 
   16000   -16028.756   -16028.756   -16117.019   -16117.019    341.59032    341.59032    36500.114    36500.114   -2099.6752   -2099.6752 
Loop time of 9.96057 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.674 ns/day, 2.767 hours/ns, 100.396 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    | 9.7633     | 9.7633     | 9.7633     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033263   | 0.033263   | 0.033263   |   0.0 |  0.33
Output  | 6.4138e-05 | 6.4138e-05 | 6.4138e-05 |   0.0 |  0.00
Modify  | 0.14456    | 0.14456    | 0.14456    |   0.0 |  1.45
Other   |            | 0.01935    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222850.0 ave      222850 max      222850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222850
Ave neighs/atom = 111.42500
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 = 333.056334725422, Press = -0.906741817591716
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16028.756   -16028.756   -16117.019   -16117.019    341.59032    341.59032    36500.114    36500.114   -2099.6752   -2099.6752 
   17000   -16026.964   -16026.964   -16113.981   -16113.981    336.76688    336.76688    36450.712    36450.712    1600.6484    1600.6484 
Loop time of 9.83006 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.789 ns/day, 2.731 hours/ns, 101.729 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    | 9.638      | 9.638      | 9.638      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032614   | 0.032614   | 0.032614   |   0.0 |  0.33
Output  | 9.9545e-05 | 9.9545e-05 | 9.9545e-05 |   0.0 |  0.00
Modify  | 0.14051    | 0.14051    | 0.14051    |   0.0 |  1.43
Other   |            | 0.01886    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222730.0 ave      222730 max      222730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222730
Ave neighs/atom = 111.36500
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 = 333.006384826178, Press = -2.63874401037535
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16026.964   -16026.964   -16113.981   -16113.981    336.76688    336.76688    36450.712    36450.712    1600.6484    1600.6484 
   18000   -16030.942   -16030.942   -16116.113   -16116.113    329.61994    329.61994    36514.584    36514.584    -2331.223    -2331.223 
Loop time of 9.83225 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.787 ns/day, 2.731 hours/ns, 101.706 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    | 9.6407     | 9.6407     | 9.6407     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032618   | 0.032618   | 0.032618   |   0.0 |  0.33
Output  | 6.9627e-05 | 6.9627e-05 | 6.9627e-05 |   0.0 |  0.00
Modify  | 0.14018    | 0.14018    | 0.14018    |   0.0 |  1.43
Other   |            | 0.01872    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222732.0 ave      222732 max      222732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222732
Ave neighs/atom = 111.36600
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 = 332.975875772124, Press = -3.41812130712871
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16030.942   -16030.942   -16116.113   -16116.113    329.61994    329.61994    36514.584    36514.584    -2331.223    -2331.223 
   19000   -16029.913   -16029.913   -16115.134   -16115.134    329.81416    329.81416    36488.347    36488.347     -818.727     -818.727 
Loop time of 9.84727 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.774 ns/day, 2.735 hours/ns, 101.551 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    | 9.6556     | 9.6556     | 9.6556     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03261    | 0.03261    | 0.03261    |   0.0 |  0.33
Output  | 6.2253e-05 | 6.2253e-05 | 6.2253e-05 |   0.0 |  0.00
Modify  | 0.14028    | 0.14028    | 0.14028    |   0.0 |  1.42
Other   |            | 0.01873    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222748.0 ave      222748 max      222748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222748
Ave neighs/atom = 111.37400
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 = 332.988582711195, Press = -3.55303623093359
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16029.913   -16029.913   -16115.134   -16115.134    329.81416    329.81416    36488.347    36488.347     -818.727     -818.727 
   20000   -16025.117   -16025.117   -16112.866   -16112.866    339.60079    339.60079    36512.708    36512.708   -1473.2881   -1473.2881 
Loop time of 9.84098 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.780 ns/day, 2.734 hours/ns, 101.616 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    | 9.6487     | 9.6487     | 9.6487     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032934   | 0.032934   | 0.032934   |   0.0 |  0.33
Output  | 6.4821e-05 | 6.4821e-05 | 6.4821e-05 |   0.0 |  0.00
Modify  | 0.1405     | 0.1405     | 0.1405     |   0.0 |  1.43
Other   |            | 0.01876    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222740.0 ave      222740 max      222740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222740
Ave neighs/atom = 111.37000
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 = 333.173533896702, Press = -0.344924111046987
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16025.117   -16025.117   -16112.866   -16112.866    339.60079    339.60079    36512.708    36512.708   -1473.2881   -1473.2881 
   21000   -16031.131   -16031.131   -16115.608   -16115.608    326.93737    326.93737    36481.754    36481.754   -671.20866   -671.20866 
Loop time of 9.83912 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.781 ns/day, 2.733 hours/ns, 101.635 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    | 9.6472     | 9.6472     | 9.6472     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032685   | 0.032685   | 0.032685   |   0.0 |  0.33
Output  | 6.3611e-05 | 6.3611e-05 | 6.3611e-05 |   0.0 |  0.00
Modify  | 0.14036    | 0.14036    | 0.14036    |   0.0 |  1.43
Other   |            | 0.01876    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222584.0 ave      222584 max      222584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222584
Ave neighs/atom = 111.29200
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
36477.4663494312

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0