# 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 3.082927376031875*${_u_distance}
variable latticeconst_converted equal 3.082927376031875*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.08292737603188
Lattice spacing in x,y,z = 3.0829274 3.0829274 3.0829274
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 (30.829274 30.829274 30.829274)
  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 (30.829274 30.829274 30.829274)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 29301.5019875139    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*1*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 29301.5019875139*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 29301.5019875139 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_152208847456_001#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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12890.943   -12890.943   -12977.026   -12977.026       333.15       333.15    29301.502    29301.502    3137.9946    3137.9946 
    1000   -12870.113   -12870.113   -12957.307   -12957.307    337.45181    337.45181    29461.362    29461.362    859.57031    859.57031 
Loop time of 532.124 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.162 ns/day, 147.812 hours/ns, 1.879 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    | 531.9      | 531.9      | 531.9      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035043   | 0.035043   | 0.035043   |   0.0 |  0.01
Output  | 0.00028819 | 0.00028819 | 0.00028819 |   0.0 |  0.00
Modify  | 0.16065    | 0.16065    | 0.16065    |   0.0 |  0.03
Other   |            | 0.02459    |            |       |  0.00

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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12870.113   -12870.113   -12957.307   -12957.307    337.45181    337.45181    29461.362    29461.362    859.57031    859.57031 
    2000   -12865.532   -12865.532   -12953.203   -12953.203    339.29526    339.29526    29484.445    29484.445   -1198.8014   -1198.8014 
Loop time of 556.682 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 154.634 hours/ns, 1.796 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 556.46     | 556.46     | 556.46     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034812   | 0.034812   | 0.034812   |   0.0 |  0.01
Output  | 0.00012736 | 0.00012736 | 0.00012736 |   0.0 |  0.00
Modify  | 0.16058    | 0.16058    | 0.16058    |   0.0 |  0.03
Other   |            | 0.02416    |            |       |  0.00

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:      153174.0 ave      153174 max      153174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 153174
Ave neighs/atom = 76.587000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12865.532   -12865.532   -12953.203   -12953.203    339.29526    339.29526    29484.445    29484.445   -1198.8014   -1198.8014 
    3000    -12865.39    -12865.39   -12952.384   -12952.384    336.67519    336.67519    29501.437    29501.437   -853.39486   -853.39486 
Loop time of 539.475 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.160 ns/day, 149.854 hours/ns, 1.854 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 539.26     | 539.26     | 539.26     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033717   | 0.033717   | 0.033717   |   0.0 |  0.01
Output  | 0.00011583 | 0.00011583 | 0.00011583 |   0.0 |  0.00
Modify  | 0.15345    | 0.15345    | 0.15345    |   0.0 |  0.03
Other   |            | 0.02266    |            |       |  0.00

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:      151900.0 ave      151900 max      151900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151900
Ave neighs/atom = 75.950000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -12865.39    -12865.39   -12952.384   -12952.384    336.67519    336.67519    29501.437    29501.437   -853.39486   -853.39486 
    4000   -12865.293   -12865.293   -12951.257   -12951.257    332.68934    332.68934    29442.778    29442.778    3225.8965    3225.8965 
Loop time of 546.475 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 151.799 hours/ns, 1.830 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    | 546.26     | 546.26     | 546.26     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033994   | 0.033994   | 0.033994   |   0.0 |  0.01
Output  | 0.00011561 | 0.00011561 | 0.00011561 |   0.0 |  0.00
Modify  | 0.15579    | 0.15579    | 0.15579    |   0.0 |  0.03
Other   |            | 0.02301    |            |       |  0.00

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:      152368.0 ave      152368 max      152368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152368
Ave neighs/atom = 76.184000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12865.293   -12865.293   -12951.257   -12951.257    332.68934    332.68934    29442.778    29442.778    3225.8965    3225.8965 
    5000   -12864.718   -12864.718   -12951.256   -12951.256    334.91008    334.91008    29458.109    29458.109    2310.1174    2310.1174 
Loop time of 560.677 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.154 ns/day, 155.744 hours/ns, 1.784 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    | 560.46     | 560.46     | 560.46     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034399   | 0.034399   | 0.034399   |   0.0 |  0.01
Output  | 8.181e-05  | 8.181e-05  | 8.181e-05  |   0.0 |  0.00
Modify  | 0.16107    | 0.16107    | 0.16107    |   0.0 |  0.03
Other   |            | 0.0239     |            |       |  0.00

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:      152882.0 ave      152882 max      152882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152882
Ave neighs/atom = 76.441000
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 = 332.586575064284, Press = 446.608490215398
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12864.718   -12864.718   -12951.256   -12951.256    334.91008    334.91008    29458.109    29458.109    2310.1174    2310.1174 
    6000   -12865.045   -12865.045   -12952.318   -12952.318    337.75501    337.75501    29509.909    29509.909   -1592.1118   -1592.1118 
Loop time of 537.923 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.161 ns/day, 149.423 hours/ns, 1.859 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    | 537.71     | 537.71     | 537.71     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033649   | 0.033649   | 0.033649   |   0.0 |  0.01
Output  | 8.2502e-05 | 8.2502e-05 | 8.2502e-05 |   0.0 |  0.00
Modify  | 0.15852    | 0.15852    | 0.15852    |   0.0 |  0.03
Other   |            | 0.02265    |            |       |  0.00

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:      152594.0 ave      152594 max      152594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152594
Ave neighs/atom = 76.297000
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 = 334.304566776749, Press = -4.85789646579163
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12865.045   -12865.045   -12952.318   -12952.318    337.75501    337.75501    29509.909    29509.909   -1592.1118   -1592.1118 
    7000    -12865.02    -12865.02    -12951.09    -12951.09    333.09637    333.09637    29505.438    29505.438   -1225.9513   -1225.9513 
Loop time of 550.578 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.157 ns/day, 152.938 hours/ns, 1.816 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    | 550.35     | 550.35     | 550.35     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034175   | 0.034175   | 0.034175   |   0.0 |  0.01
Output  | 9.5877e-05 | 9.5877e-05 | 9.5877e-05 |   0.0 |  0.00
Modify  | 0.16476    | 0.16476    | 0.16476    |   0.0 |  0.03
Other   |            | 0.0237     |            |       |  0.00

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:      152100.0 ave      152100 max      152100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152100
Ave neighs/atom = 76.050000
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 = 333.991716539533, Press = -10.6339263764934
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -12865.02    -12865.02    -12951.09    -12951.09    333.09637    333.09637    29505.438    29505.438   -1225.9513   -1225.9513 
    8000   -12865.582   -12865.582   -12952.838   -12952.838    337.68707    337.68707    29491.724    29491.724   -182.31368   -182.31368 
Loop time of 552.37 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.156 ns/day, 153.436 hours/ns, 1.810 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    | 552.15     | 552.15     | 552.15     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034158   | 0.034158   | 0.034158   |   0.0 |  0.01
Output  | 8.7305e-05 | 8.7305e-05 | 8.7305e-05 |   0.0 |  0.00
Modify  | 0.16425    | 0.16425    | 0.16425    |   0.0 |  0.03
Other   |            | 0.02346    |            |       |  0.00

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:      152202.0 ave      152202 max      152202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152202
Ave neighs/atom = 76.101000
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 = 333.391323665955, Press = -20.113982064818
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12865.582   -12865.582   -12952.838   -12952.838    337.68707    337.68707    29491.724    29491.724   -182.31368   -182.31368 
    9000   -12866.273   -12866.273    -12951.83    -12951.83    331.11316    331.11316    29437.075    29437.075    3929.5276    3929.5276 
Loop time of 554.156 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.156 ns/day, 153.932 hours/ns, 1.805 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    | 553.93     | 553.93     | 553.93     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03416    | 0.03416    | 0.03416    |   0.0 |  0.01
Output  | 8.6929e-05 | 8.6929e-05 | 8.6929e-05 |   0.0 |  0.00
Modify  | 0.16511    | 0.16511    | 0.16511    |   0.0 |  0.03
Other   |            | 0.02359    |            |       |  0.00

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:      152172.0 ave      152172 max      152172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152172
Ave neighs/atom = 76.086000
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 = 333.040757729938, Press = -6.07337543748366
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12866.273   -12866.273    -12951.83    -12951.83    331.11316    331.11316    29437.075    29437.075    3929.5276    3929.5276 
   10000   -12866.079   -12866.079   -12952.125   -12952.125     333.0066     333.0066     29474.64     29474.64    1099.1517    1099.1517 
Loop time of 559.697 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.154 ns/day, 155.471 hours/ns, 1.787 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    | 559.47     | 559.47     | 559.47     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034452   | 0.034452   | 0.034452   |   0.0 |  0.01
Output  | 8.8014e-05 | 8.8014e-05 | 8.8014e-05 |   0.0 |  0.00
Modify  | 0.16738    | 0.16738    | 0.16738    |   0.0 |  0.03
Other   |            | 0.02383    |            |       |  0.00

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:      152738.0 ave      152738 max      152738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152738
Ave neighs/atom = 76.369000
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 = 333.387761892839, Press = 14.0586190531621
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12866.079   -12866.079   -12952.125   -12952.125     333.0066     333.0066     29474.64     29474.64    1099.1517    1099.1517 
   11000   -12864.116   -12864.116   -12950.329   -12950.329    333.65417    333.65417    29529.614    29529.614   -2760.1261   -2760.1261 
Loop time of 558.947 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 155.263 hours/ns, 1.789 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    | 558.72     | 558.72     | 558.72     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034431   | 0.034431   | 0.034431   |   0.0 |  0.01
Output  | 9.0867e-05 | 9.0867e-05 | 9.0867e-05 |   0.0 |  0.00
Modify  | 0.16742    | 0.16742    | 0.16742    |   0.0 |  0.03
Other   |            | 0.02418    |            |       |  0.00

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:      152366.0 ave      152366 max      152366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152366
Ave neighs/atom = 76.183000
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 = 333.597032482132, Press = -1.3656299542475
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12864.116   -12864.116   -12950.329   -12950.329    333.65417    333.65417    29529.614    29529.614   -2760.1261   -2760.1261 
   12000   -12868.913   -12868.913   -12953.476   -12953.476    327.26693    327.26693    29502.095    29502.095   -1185.3605   -1185.3605 
Loop time of 557.883 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 154.967 hours/ns, 1.792 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    | 557.66     | 557.66     | 557.66     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034398   | 0.034398   | 0.034398   |   0.0 |  0.01
Output  | 8.662e-05  | 8.662e-05  | 8.662e-05  |   0.0 |  0.00
Modify  | 0.16685    | 0.16685    | 0.16685    |   0.0 |  0.03
Other   |            | 0.0241     |            |       |  0.00

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:      151972.0 ave      151972 max      151972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151972
Ave neighs/atom = 75.986000
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 = 333.868550400009, Press = -10.5123447920833
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12868.913   -12868.913   -12953.476   -12953.476    327.26693    327.26693    29502.095    29502.095   -1185.3605   -1185.3605 
   13000   -12863.426   -12863.426   -12950.634   -12950.634    337.50187    337.50187    29467.732    29467.732    1752.6466    1752.6466 
Loop time of 547.866 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 152.185 hours/ns, 1.825 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    | 547.65     | 547.65     | 547.65     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033934   | 0.033934   | 0.033934   |   0.0 |  0.01
Output  | 8.164e-05  | 8.164e-05  | 8.164e-05  |   0.0 |  0.00
Modify  | 0.16291    | 0.16291    | 0.16291    |   0.0 |  0.03
Other   |            | 0.02318    |            |       |  0.00

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:      152194.0 ave      152194 max      152194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152194
Ave neighs/atom = 76.097000
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 = 333.859417904726, Press = -6.08319563304151
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12863.426   -12863.426   -12950.634   -12950.634    337.50187    337.50187    29467.732    29467.732    1752.6466    1752.6466 
   14000   -12871.787   -12871.787   -12955.619   -12955.619    324.43705    324.43705    29464.225    29464.225    1282.7357    1282.7357 
Loop time of 541.435 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.160 ns/day, 150.399 hours/ns, 1.847 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    | 541.22     | 541.22     | 541.22     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03359    | 0.03359    | 0.03359    |   0.0 |  0.01
Output  | 8.9273e-05 | 8.9273e-05 | 8.9273e-05 |   0.0 |  0.00
Modify  | 0.15991    | 0.15991    | 0.15991    |   0.0 |  0.03
Other   |            | 0.02297    |            |       |  0.00

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:      152692.0 ave      152692 max      152692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152692
Ave neighs/atom = 76.346000
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 = 333.615756039249, Press = -1.08814462050249
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12871.787   -12871.787   -12955.619   -12955.619    324.43705    324.43705    29464.225    29464.225    1282.7357    1282.7357 
   15000   -12864.423   -12864.423   -12950.904   -12950.904    334.68976    334.68976    29496.953    29496.953   -402.08703   -402.08703 
Loop time of 559.102 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 155.306 hours/ns, 1.789 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 558.88     | 558.88     | 558.88     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03412    | 0.03412    | 0.03412    |   0.0 |  0.01
Output  | 0.00010228 | 0.00010228 | 0.00010228 |   0.0 |  0.00
Modify  | 0.16695    | 0.16695    | 0.16695    |   0.0 |  0.03
Other   |            | 0.02379    |            |       |  0.00

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:      152540.0 ave      152540 max      152540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152540
Ave neighs/atom = 76.270000
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 = 333.433690420325, Press = 0.442184817031876
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12864.423   -12864.423   -12950.904   -12950.904    334.68976    334.68976    29496.953    29496.953   -402.08703   -402.08703 
   16000    -12867.01    -12867.01    -12951.88    -12951.88    328.45453    328.45453    29515.893    29515.893   -1936.1522   -1936.1522 
Loop time of 547.256 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 152.015 hours/ns, 1.827 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    | 547.03     | 547.03     | 547.03     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03402    | 0.03402    | 0.03402    |   0.0 |  0.01
Output  | 8.8619e-05 | 8.8619e-05 | 8.8619e-05 |   0.0 |  0.00
Modify  | 0.16442    | 0.16442    | 0.16442    |   0.0 |  0.03
Other   |            | 0.0236     |            |       |  0.00

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:      152310.0 ave      152310 max      152310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152310
Ave neighs/atom = 76.155000
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 = 333.528795985717, Press = -2.75628723980811
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -12867.01    -12867.01    -12951.88    -12951.88    328.45453    328.45453    29515.893    29515.893   -1936.1522   -1936.1522 
   17000   -12864.395   -12864.395   -12949.012   -12949.012     327.4769     327.4769    29504.001    29504.001   -746.30852   -746.30852 
Loop time of 558.31 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 155.086 hours/ns, 1.791 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    | 558.08     | 558.08     | 558.08     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03437    | 0.03437    | 0.03437    |   0.0 |  0.01
Output  | 8.9111e-05 | 8.9111e-05 | 8.9111e-05 |   0.0 |  0.00
Modify  | 0.1671     | 0.1671     | 0.1671     |   0.0 |  0.03
Other   |            | 0.02387    |            |       |  0.00

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:      152004.0 ave      152004 max      152004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152004
Ave neighs/atom = 76.002000
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 = 333.755023253918, Press = -7.7289647236451
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12864.395   -12864.395   -12949.012   -12949.012     327.4769     327.4769    29504.001    29504.001   -746.30852   -746.30852 
   18000   -12864.761   -12864.761   -12953.006   -12953.006    341.51755    341.51755    29449.905    29449.905    2799.0771    2799.0771 
Loop time of 558.939 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 155.261 hours/ns, 1.789 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    | 558.71     | 558.71     | 558.71     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03452    | 0.03452    | 0.03452    |   0.0 |  0.01
Output  | 8.9891e-05 | 8.9891e-05 | 8.9891e-05 |   0.0 |  0.00
Modify  | 0.16848    | 0.16848    | 0.16848    |   0.0 |  0.03
Other   |            | 0.0245     |            |       |  0.00

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:      152460.0 ave      152460 max      152460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152460
Ave neighs/atom = 76.230000
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 = 333.772231312868, Press = -4.75024310572256
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12864.761   -12864.761   -12953.006   -12953.006    341.51755    341.51755    29449.905    29449.905    2799.0771    2799.0771 
   19000   -12870.766   -12870.766   -12956.163   -12956.163    330.49514    330.49514    29452.259    29452.259    2165.7321    2165.7321 
Loop time of 547.317 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 152.032 hours/ns, 1.827 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    | 547.1      | 547.1      | 547.1      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034036   | 0.034036   | 0.034036   |   0.0 |  0.01
Output  | 9.2865e-05 | 9.2865e-05 | 9.2865e-05 |   0.0 |  0.00
Modify  | 0.16311    | 0.16311    | 0.16311    |   0.0 |  0.03
Other   |            | 0.02322    |            |       |  0.00

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:      152528.0 ave      152528 max      152528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152528
Ave neighs/atom = 76.264000
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 = 333.837303678208, Press = 0.690476828970109
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12870.766   -12870.766   -12956.163   -12956.163    330.49514    330.49514    29452.259    29452.259    2165.7321    2165.7321 
   20000   -12865.831   -12865.831   -12952.976   -12952.976    337.26028    337.26028    29499.816    29499.816   -836.42046   -836.42046 
Loop time of 547.409 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 152.058 hours/ns, 1.827 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    | 547.19     | 547.19     | 547.19     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03397    | 0.03397    | 0.03397    |   0.0 |  0.01
Output  | 8.9818e-05 | 8.9818e-05 | 8.9818e-05 |   0.0 |  0.00
Modify  | 0.16263    | 0.16263    | 0.16263    |   0.0 |  0.03
Other   |            | 0.02315    |            |       |  0.00

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:      152390.0 ave      152390 max      152390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152390
Ave neighs/atom = 76.195000
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 = 333.66922321356, Press = -0.642923699036107
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12865.831   -12865.831   -12952.976   -12952.976    337.26028    337.26028    29499.816    29499.816   -836.42046   -836.42046 
   21000   -12868.419   -12868.419   -12954.702   -12954.702    333.92368    333.92368    29498.535    29498.535   -1100.9779   -1100.9779 
Loop time of 554.603 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.156 ns/day, 154.056 hours/ns, 1.803 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 554.38     | 554.38     | 554.38     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034427   | 0.034427   | 0.034427   |   0.0 |  0.01
Output  | 8.9028e-05 | 8.9028e-05 | 8.9028e-05 |   0.0 |  0.00
Modify  | 0.16694    | 0.16694    | 0.16694    |   0.0 |  0.03
Other   |            | 0.02393    |            |       |  0.00

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:      152182.0 ave      152182 max      152182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152182
Ave neighs/atom = 76.091000
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 = 333.434433841072, Press = -2.2214511957594
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12868.419   -12868.419   -12954.702   -12954.702    333.92368    333.92368    29498.535    29498.535   -1100.9779   -1100.9779 
   22000   -12867.337   -12867.337   -12953.079   -12953.079    331.83105    331.83105    29486.789    29486.789    208.61151    208.61151 
Loop time of 553.949 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.156 ns/day, 153.875 hours/ns, 1.805 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    | 553.72     | 553.72     | 553.72     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034391   | 0.034391   | 0.034391   |   0.0 |  0.01
Output  | 7.9659e-05 | 7.9659e-05 | 7.9659e-05 |   0.0 |  0.00
Modify  | 0.16569    | 0.16569    | 0.16569    |   0.0 |  0.03
Other   |            | 0.02383    |            |       |  0.00

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:      152092.0 ave      152092 max      152092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152092
Ave neighs/atom = 76.046000
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 = 333.395554837964, Press = -2.68358614792288
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12867.337   -12867.337   -12953.079   -12953.079    331.83105    331.83105    29486.789    29486.789    208.61151    208.61151 
   23000   -12865.533   -12865.533   -12951.302   -12951.302    331.93392    331.93392    29468.321    29468.321    1618.8478    1618.8478 
Loop time of 547.173 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 151.992 hours/ns, 1.828 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 546.95     | 546.95     | 546.95     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033914   | 0.033914   | 0.033914   |   0.0 |  0.01
Output  | 8.8428e-05 | 8.8428e-05 | 8.8428e-05 |   0.0 |  0.00
Modify  | 0.16359    | 0.16359    | 0.16359    |   0.0 |  0.03
Other   |            | 0.02366    |            |       |  0.00

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:      152182.0 ave      152182 max      152182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152182
Ave neighs/atom = 76.091000
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
29489.0474718714

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0