# 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 = 0.000 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_000
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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.68
  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   -12901.278   -12901.278   -12977.026   -12977.026       293.15       293.15    29301.502    29301.502     2761.233     2761.233 
    1000   -12890.486   -12890.486   -12967.084   -12967.084    296.44036    296.44036    29469.755    29469.755   -1621.0718   -1621.0718 
Loop time of 287.236 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.301 ns/day, 79.788 hours/ns, 3.481 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    | 287.12     | 287.12     | 287.12     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024672   | 0.024672   | 0.024672   |   0.0 |  0.01
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.083721   | 0.083721   | 0.083721   |   0.0 |  0.03
Other   |            | 0.01112    |            |       |  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   -12890.486   -12890.486   -12967.084   -12967.084    296.44036    296.44036    29469.755    29469.755   -1621.0718   -1621.0718 
    2000   -12887.541   -12887.541   -12963.642   -12963.642    294.51855    294.51855    29468.834    29468.834   -1909.1333   -1909.1333 
Loop time of 279.298 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.309 ns/day, 77.583 hours/ns, 3.580 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    | 279.18     | 279.18     | 279.18     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024327   | 0.024327   | 0.024327   |   0.0 |  0.01
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.082272   | 0.082272   | 0.082272   |   0.0 |  0.03
Other   |            | 0.01096    |            |       |  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:      152802.0 ave      152802 max      152802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152802
Ave neighs/atom = 76.401000
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) = 4.518 | 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 
    2000   -12887.541   -12887.541   -12963.642   -12963.642    294.51855    294.51855    29468.834    29468.834   -1909.1333   -1909.1333 
    3000   -12886.298   -12886.298   -12962.629   -12962.629    295.40657    295.40657    29445.471    29445.471     1828.889     1828.889 
Loop time of 277.829 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.175 hours/ns, 3.599 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    | 277.71     | 277.71     | 277.71     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024435   | 0.024435   | 0.024435   |   0.0 |  0.01
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.082232   | 0.082232   | 0.082232   |   0.0 |  0.03
Other   |            | 0.01087    |            |       |  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:      151664.0 ave      151664 max      151664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151664
Ave neighs/atom = 75.832000
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   -12886.298   -12886.298   -12962.629   -12962.629    295.40657    295.40657    29445.471    29445.471     1828.889     1828.889 
    4000   -12887.394   -12887.394   -12961.556   -12961.556    287.01357    287.01357    29450.943    29450.943    462.88532    462.88532 
Loop time of 276.424 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.784 hours/ns, 3.618 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    | 276.31     | 276.31     | 276.31     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024251   | 0.024251   | 0.024251   |   0.0 |  0.01
Output  | 4.1e-05    | 4.1e-05    | 4.1e-05    |   0.0 |  0.00
Modify  | 0.081568   | 0.081568   | 0.081568   |   0.0 |  0.03
Other   |            | 0.01087    |            |       |  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:      152726.0 ave      152726 max      152726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152726
Ave neighs/atom = 76.363000
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   -12887.394   -12887.394   -12961.556   -12961.556    287.01357    287.01357    29450.943    29450.943    462.88532    462.88532 
    5000   -12885.769   -12885.769   -12961.696   -12961.696     293.8451     293.8451     29508.63     29508.63    -2638.386    -2638.386 
Loop time of 278.388 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.310 ns/day, 77.330 hours/ns, 3.592 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    | 278.27     | 278.27     | 278.27     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024619   | 0.024619   | 0.024619   |   0.0 |  0.01
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.082921   | 0.082921   | 0.082921   |   0.0 |  0.03
Other   |            | 0.01098    |            |       |  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:      152200.0 ave      152200 max      152200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152200
Ave neighs/atom = 76.100000
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 = 297.259314760356, Press = 384.809173459343
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   -12885.769   -12885.769   -12961.696   -12961.696     293.8451     293.8451     29508.63     29508.63    -2638.386    -2638.386 
    6000   -12892.771   -12892.771   -12965.609   -12965.609    281.88939    281.88939    29446.883    29446.883    470.72701    470.72701 
Loop time of 278.306 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.310 ns/day, 77.307 hours/ns, 3.593 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    | 278.18     | 278.18     | 278.18     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024405   | 0.024405   | 0.024405   |   0.0 |  0.01
Output  | 2.39e-05   | 2.39e-05   | 2.39e-05   |   0.0 |  0.00
Modify  | 0.086182   | 0.086182   | 0.086182   |   0.0 |  0.03
Other   |            | 0.01099    |            |       |  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:      151968.0 ave      151968 max      151968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151968
Ave neighs/atom = 75.984000
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 = 293.41021592006, Press = 114.635267259219
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   -12892.771   -12892.771   -12965.609   -12965.609    281.88939    281.88939    29446.883    29446.883    470.72701    470.72701 
    7000   -12886.967   -12886.967   -12963.196   -12963.196    295.01402    295.01402    29433.603    29433.603    2667.0731    2667.0731 
Loop time of 277.596 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.110 hours/ns, 3.602 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    | 277.48     | 277.48     | 277.48     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024391   | 0.024391   | 0.024391   |   0.0 |  0.01
Output  | 2.39e-05   | 2.39e-05   | 2.39e-05   |   0.0 |  0.00
Modify  | 0.086138   | 0.086138   | 0.086138   |   0.0 |  0.03
Other   |            | 0.01085    |            |       |  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:      152122.0 ave      152122 max      152122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152122
Ave neighs/atom = 76.061000
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 = 292.555937405961, Press = 13.844378903038
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   -12886.967   -12886.967   -12963.196   -12963.196    295.01402    295.01402    29433.603    29433.603    2667.0731    2667.0731 
    8000   -12886.214   -12886.214   -12963.256   -12963.256    298.15853    298.15853    29477.675    29477.675   -1216.5463   -1216.5463 
Loop time of 278.019 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.227 hours/ns, 3.597 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    | 277.9      | 277.9      | 277.9      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024349   | 0.024349   | 0.024349   |   0.0 |  0.01
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.086176   | 0.086176   | 0.086176   |   0.0 |  0.03
Other   |            | 0.01083    |            |       |  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:      152620.0 ave      152620 max      152620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152620
Ave neighs/atom = 76.310000
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 = 292.442795245812, Press = 9.79701869132902
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   -12886.214   -12886.214   -12963.256   -12963.256    298.15853    298.15853    29477.675    29477.675   -1216.5463   -1216.5463 
    9000   -12887.635   -12887.635   -12963.263   -12963.263    292.68921    292.68921    29474.532    29474.532   -502.84547   -502.84547 
Loop time of 276.349 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.764 hours/ns, 3.619 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    | 276.23     | 276.23     | 276.23     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024169   | 0.024169   | 0.024169   |   0.0 |  0.01
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.08687    | 0.08687    | 0.08687    |   0.0 |  0.03
Other   |            | 0.01078    |            |       |  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:      151800.0 ave      151800 max      151800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151800
Ave neighs/atom = 75.900000
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 = 292.383255926354, Press = 21.1308371189713
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   -12887.635   -12887.635   -12963.263   -12963.263    292.68921    292.68921    29474.532    29474.532   -502.84547   -502.84547 
   10000    -12888.39    -12888.39   -12965.067   -12965.067    296.75076    296.75076    29437.742    29437.742    1605.2893    1605.2893 
Loop time of 276.683 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.856 hours/ns, 3.614 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    | 276.56     | 276.56     | 276.56     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024153   | 0.024153   | 0.024153   |   0.0 |  0.01
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.08603    | 0.08603    | 0.08603    |   0.0 |  0.03
Other   |            | 0.01077    |            |       |  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:      152098.0 ave      152098 max      152098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152098
Ave neighs/atom = 76.049000
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 = 292.609408087101, Press = 11.1251648016431
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    -12888.39    -12888.39   -12965.067   -12965.067    296.75076    296.75076    29437.742    29437.742    1605.2893    1605.2893 
   11000   -12889.232   -12889.232   -12962.883   -12962.883      285.035      285.035    29471.263    29471.263   -290.57137   -290.57137 
Loop time of 278.329 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.310 ns/day, 77.314 hours/ns, 3.593 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    | 278.21     | 278.21     | 278.21     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02433    | 0.02433    | 0.02433    |   0.0 |  0.01
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.085397   | 0.085397   | 0.085397   |   0.0 |  0.03
Other   |            | 0.01167    |            |       |  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:      152154.0 ave      152154 max      152154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152154
Ave neighs/atom = 76.077000
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 = 292.093535719211, Press = -1.83910895165701
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   -12889.232   -12889.232   -12962.883   -12962.883      285.035      285.035    29471.263    29471.263   -290.57137   -290.57137 
   12000   -12886.968   -12886.968   -12962.197   -12962.197    291.14612    291.14612    29550.268    29550.268   -6269.7478   -6269.7478 
Loop time of 276.2 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.722 hours/ns, 3.621 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    | 276.08     | 276.08     | 276.08     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024187   | 0.024187   | 0.024187   |   0.0 |  0.01
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.085749   | 0.085749   | 0.085749   |   0.0 |  0.03
Other   |            | 0.01092    |            |       |  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:      152090.0 ave      152090 max      152090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152090
Ave neighs/atom = 76.045000
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 = 292.291556054967, Press = 11.2767503523575
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) = 4.518 | 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 
   12000   -12886.968   -12886.968   -12962.197   -12962.197    291.14612    291.14612    29550.268    29550.268   -6269.7478   -6269.7478 
   13000   -12885.947   -12885.947   -12963.029   -12963.029    298.31647    298.31647    29441.264    29441.264    1927.3778    1927.3778 
Loop time of 281.644 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.307 ns/day, 78.235 hours/ns, 3.551 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    | 281.52     | 281.52     | 281.52     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025228   | 0.025228   | 0.025228   |   0.0 |  0.01
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.088064   | 0.088064   | 0.088064   |   0.0 |  0.03
Other   |            | 0.01111    |            |       |  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:      151142.0 ave      151142 max      151142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151142
Ave neighs/atom = 75.571000
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 = 292.144629523448, Press = 15.3525817906396
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   -12885.947   -12885.947   -12963.029   -12963.029    298.31647    298.31647    29441.264    29441.264    1927.3778    1927.3778 
   14000   -12890.315   -12890.315   -12965.595   -12965.595    291.34067    291.34067    29441.346    29441.346    1475.6281    1475.6281 
Loop time of 276.06 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.683 hours/ns, 3.622 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    | 275.94     | 275.94     | 275.94     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024172   | 0.024172   | 0.024172   |   0.0 |  0.01
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.08502    | 0.08502    | 0.08502    |   0.0 |  0.03
Other   |            | 0.01067    |            |       |  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:      152262.0 ave      152262 max      152262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152262
Ave neighs/atom = 76.131000
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 = 292.232278814116, Press = 3.66063156781668
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   -12890.315   -12890.315   -12965.595   -12965.595    291.34067    291.34067    29441.346    29441.346    1475.6281    1475.6281 
   15000   -12886.992   -12886.992   -12964.243   -12964.243    298.96904    298.96904    29487.285    29487.285   -1743.3609   -1743.3609 
Loop time of 277.443 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.311 ns/day, 77.067 hours/ns, 3.604 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    | 277.32     | 277.32     | 277.32     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024148   | 0.024148   | 0.024148   |   0.0 |  0.01
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.085282   | 0.085282   | 0.085282   |   0.0 |  0.03
Other   |            | 0.0109     |            |       |  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:      152016.0 ave      152016 max      152016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152016
Ave neighs/atom = 76.008000
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 = 292.145536505292, Press = 4.68426644263185
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) = 4.518 | 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 
   15000   -12886.992   -12886.992   -12964.243   -12964.243    298.96904    298.96904    29487.285    29487.285   -1743.3609   -1743.3609 
   16000   -12888.819   -12888.819   -12965.243   -12965.243    295.76793    295.76793    29467.836    29467.836    -322.9721    -322.9721 
Loop time of 275.655 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.571 hours/ns, 3.628 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    | 275.54     | 275.54     | 275.54     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024153   | 0.024153   | 0.024153   |   0.0 |  0.01
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.084925   | 0.084925   | 0.084925   |   0.0 |  0.03
Other   |            | 0.01075    |            |       |  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:      151742.0 ave      151742 max      151742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151742
Ave neighs/atom = 75.871000
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 = 292.200006471605, Press = 8.26062543697972
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   -12888.819   -12888.819   -12965.243   -12965.243    295.76793    295.76793    29467.836    29467.836    -322.9721    -322.9721 
   17000   -12886.295   -12886.295   -12963.593   -12963.593    299.15023    299.15023    29443.276    29443.276    1493.4747    1493.4747 
Loop time of 277.265 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 77.018 hours/ns, 3.607 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    | 277.14     | 277.14     | 277.14     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024271   | 0.024271   | 0.024271   |   0.0 |  0.01
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.08624    | 0.08624    | 0.08624    |   0.0 |  0.03
Other   |            | 0.01085    |            |       |  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:      151818.0 ave      151818 max      151818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151818
Ave neighs/atom = 75.909000
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 = 292.193927873834, Press = 6.32197847774122
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   -12886.295   -12886.295   -12963.593   -12963.593    299.15023    299.15023    29443.276    29443.276    1493.4747    1493.4747 
   18000   -12889.055   -12889.055   -12965.086   -12965.086    294.24951    294.24951    29460.258    29460.258    344.07648    344.07648 
Loop time of 275.678 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.577 hours/ns, 3.627 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    | 275.56     | 275.56     | 275.56     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024305   | 0.024305   | 0.024305   |   0.0 |  0.01
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.085365   | 0.085365   | 0.085365   |   0.0 |  0.03
Other   |            | 0.01072    |            |       |  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:      152314.0 ave      152314 max      152314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152314
Ave neighs/atom = 76.157000
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 = 292.392824493247, Press = -1.61390040470039
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   -12889.055   -12889.055   -12965.086   -12965.086    294.24951    294.24951    29460.258    29460.258    344.07648    344.07648 
   19000   -12886.757   -12886.757   -12963.938   -12963.938    298.69873    298.69873    29510.178    29510.178   -3405.0448   -3405.0448 
Loop time of 276.507 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.807 hours/ns, 3.617 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    | 276.39     | 276.39     | 276.39     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024261   | 0.024261   | 0.024261   |   0.0 |  0.01
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.085596   | 0.085596   | 0.085596   |   0.0 |  0.03
Other   |            | 0.01085    |            |       |  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:      151958.0 ave      151958 max      151958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151958
Ave neighs/atom = 75.979000
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 = 292.524880958147, Press = 3.9947584400822
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) = 4.518 | 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 
   19000   -12886.757   -12886.757   -12963.938   -12963.938    298.69873    298.69873    29510.178    29510.178   -3405.0448   -3405.0448 
   20000   -12888.434   -12888.434   -12964.708   -12964.708    295.18798    295.18798    29464.822    29464.822    38.015631    38.015631 
Loop time of 277.095 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 76.971 hours/ns, 3.609 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    | 276.97     | 276.97     | 276.97     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024302   | 0.024302   | 0.024302   |   0.0 |  0.01
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.085542   | 0.085542   | 0.085542   |   0.0 |  0.03
Other   |            | 0.01086    |            |       |  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:      151214.0 ave      151214 max      151214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151214
Ave neighs/atom = 75.607000
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 = 292.618199006499, Press = 6.30083979116753
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   -12888.434   -12888.434   -12964.708   -12964.708    295.18798    295.18798    29464.822    29464.822    38.015631    38.015631 
   21000   -12885.581   -12885.581   -12962.343   -12962.343    297.07968    297.07968    29442.346    29442.346    1755.9738    1755.9738 
Loop time of 275.013 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.314 ns/day, 76.392 hours/ns, 3.636 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    | 274.89     | 274.89     | 274.89     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024278   | 0.024278   | 0.024278   |   0.0 |  0.01
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.085679   | 0.085679   | 0.085679   |   0.0 |  0.03
Other   |            | 0.01075    |            |       |  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:      152014.0 ave      152014 max      152014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152014
Ave neighs/atom = 76.007000
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 = 292.635897004284, Press = 4.01877855165752
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   -12885.581   -12885.581   -12962.343   -12962.343    297.07968    297.07968    29442.346    29442.346    1755.9738    1755.9738 
   22000   -12887.027   -12887.027   -12962.207   -12962.207    290.95405    290.95405    29479.423    29479.423    -1052.593    -1052.593 
Loop time of 277.211 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.312 ns/day, 77.003 hours/ns, 3.607 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    | 277.09     | 277.09     | 277.09     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024233   | 0.024233   | 0.024233   |   0.0 |  0.01
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.085956   | 0.085956   | 0.085956   |   0.0 |  0.03
Other   |            | 0.01072    |            |       |  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:      152294.0 ave      152294 max      152294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152294
Ave neighs/atom = 76.147000
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 = 292.860079791909, Press = 1.05285965940094
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   -12887.027   -12887.027   -12962.207   -12962.207    290.95405    290.95405    29479.423    29479.423    -1052.593    -1052.593 
   23000   -12884.796   -12884.796   -12962.267   -12962.267    299.82104    299.82104    29495.993    29495.993   -1957.1837   -1957.1837 
Loop time of 275.62 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.313 ns/day, 76.561 hours/ns, 3.628 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    | 275.5      | 275.5      | 275.5      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024066   | 0.024066   | 0.024066   |   0.0 |  0.01
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.085087   | 0.085087   | 0.085087   |   0.0 |  0.03
Other   |            | 0.01066    |            |       |  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:      151872.0 ave      151872 max      151872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151872
Ave neighs/atom = 75.936000
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 = 292.905771330222, Press = 5.92107991646137
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) = 4.518 | 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 
   23000   -12884.796   -12884.796   -12962.267   -12962.267    299.82104    299.82104    29495.993    29495.993   -1957.1837   -1957.1837 
   24000   -12887.833   -12887.833    -12963.41    -12963.41     292.4932     292.4932    29424.046    29424.046    3098.0392    3098.0392 
Loop time of 264.335 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.327 ns/day, 73.426 hours/ns, 3.783 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    | 264.22     | 264.22     | 264.22     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023772   | 0.023772   | 0.023772   |   0.0 |  0.01
Output  | 2.36e-05   | 2.36e-05   | 2.36e-05   |   0.0 |  0.00
Modify  | 0.084088   | 0.084088   | 0.084088   |   0.0 |  0.03
Other   |            | 0.01045    |            |       |  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:      151608.0 ave      151608 max      151608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151608
Ave neighs/atom = 75.804000
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 = 293.00271861911, Press = 5.49124252564729
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 
   24000   -12887.833   -12887.833    -12963.41    -12963.41     292.4932     292.4932    29424.046    29424.046    3098.0392    3098.0392 
   25000   -12883.443   -12883.443   -12960.365   -12960.365    297.69824    297.69824    29450.815    29450.815    1427.1386    1427.1386 
Loop time of 265.647 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.325 ns/day, 73.791 hours/ns, 3.764 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    | 265.53     | 265.53     | 265.53     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02363    | 0.02363    | 0.02363    |   0.0 |  0.01
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.084511   | 0.084511   | 0.084511   |   0.0 |  0.03
Other   |            | 0.01063    |            |       |  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:      152302.0 ave      152302 max      152302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152302
Ave neighs/atom = 76.151000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
29465.0714200333

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0