# 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 3.613315634429455*${_u_distance}
variable latticeconst_converted equal 3.613315634429455*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331563442945
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6291336593    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6291336593*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6291336593 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_063626065437_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -14029.144     -14029.144     -14160         -14160          253.15         253.15         47175.629      47175.629      2962.7617      2962.7617    
      1000  -13891.154     -13891.154     -14025.485     -14025.485      259.87077      259.87077      47819.315      47819.315      442.31471      442.31471    
Loop time of 189.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.672 hours/ns, 5.274 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    | 188.71     | 188.71     | 188.71     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14561    | 0.14561    | 0.14561    |   0.0 |  0.08
Output  | 0.00024147 | 0.00024147 | 0.00024147 |   0.0 |  0.00
Modify  | 0.66501    | 0.66501    | 0.66501    |   0.0 |  0.35
Other   |            | 0.1007     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13891.154     -13891.154     -14025.485     -14025.485      259.87077      259.87077      47819.315      47819.315      442.31471      442.31471    
      2000  -13900.169     -13900.169     -14032.673     -14032.673      256.33861      256.33861      47811.972      47811.972     -61.728914     -61.728914    
Loop time of 195.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.421 hours/ns, 5.104 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.03     | 195.03     | 195.03     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13996    | 0.13996    | 0.13996    |   0.0 |  0.07
Output  | 0.00023726 | 0.00023726 | 0.00023726 |   0.0 |  0.00
Modify  | 0.64265    | 0.64265    | 0.64265    |   0.0 |  0.33
Other   |            | 0.1001     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311486 ave      311486 max      311486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311486
Ave neighs/atom = 77.8715
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13900.169     -13900.169     -14032.673     -14032.673      256.33861      256.33861      47811.972      47811.972     -61.728914     -61.728914    
      3000  -13897.662     -13897.662     -14031.622     -14031.622      259.15446      259.15446      47835.404      47835.404     -463.39869     -463.39869    
Loop time of 196.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.568 hours/ns, 5.090 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.56     | 195.56     | 195.56     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14016    | 0.14016    | 0.14016    |   0.0 |  0.07
Output  | 0.00023104 | 0.00023104 | 0.00023104 |   0.0 |  0.00
Modify  | 0.64349    | 0.64349    | 0.64349    |   0.0 |  0.33
Other   |            | 0.09882    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311608 ave      311608 max      311608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311608
Ave neighs/atom = 77.902
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13897.662     -13897.662     -14031.622     -14031.622      259.15446      259.15446      47835.404      47835.404     -463.39869     -463.39869    
      4000  -13897.892     -13897.892     -14028.238     -14028.238      252.16278      252.16278      47854.41       47854.41      -787.92374     -787.92374    
Loop time of 196.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.543 hours/ns, 5.093 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.47     | 195.47     | 195.47     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13981    | 0.13981    | 0.13981    |   0.0 |  0.07
Output  | 0.00027127 | 0.00027127 | 0.00027127 |   0.0 |  0.00
Modify  | 0.64277    | 0.64277    | 0.64277    |   0.0 |  0.33
Other   |            | 0.1011     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311556 ave      311556 max      311556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311556
Ave neighs/atom = 77.889
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13897.892     -13897.892     -14028.238     -14028.238      252.16278      252.16278      47854.41       47854.41      -787.92374     -787.92374    
      5000  -13900.495     -13900.495     -14027.377     -14027.377      245.46265      245.46265      47857.258      47857.258     -765.09354     -765.09354    
Loop time of 196.059 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.461 hours/ns, 5.100 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.18     | 195.18     | 195.18     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13913    | 0.13913    | 0.13913    |   0.0 |  0.07
Output  | 0.00019185 | 0.00019185 | 0.00019185 |   0.0 |  0.00
Modify  | 0.64448    | 0.64448    | 0.64448    |   0.0 |  0.33
Other   |            | 0.09984    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311446 ave      311446 max      311446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311446
Ave neighs/atom = 77.8615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.404964434869, Press = -50.0284585803531
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13900.495     -13900.495     -14027.377     -14027.377      245.46265      245.46265      47857.258      47857.258     -765.09354     -765.09354    
      6000  -13895.302     -13895.302     -14030.37      -14030.37       261.29721      261.29721      47874.139      47874.139     -1380.0525     -1380.0525    
Loop time of 196.319 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.533 hours/ns, 5.094 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.41     | 195.41     | 195.41     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14065    | 0.14065    | 0.14065    |   0.0 |  0.07
Output  | 0.00019252 | 0.00019252 | 0.00019252 |   0.0 |  0.00
Modify  | 0.66684    | 0.66684    | 0.66684    |   0.0 |  0.34
Other   |            | 0.09986    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311548 ave      311548 max      311548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311548
Ave neighs/atom = 77.887
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.675427019066, Press = 10.9561410688677
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13895.302     -13895.302     -14030.37      -14030.37       261.29721      261.29721      47874.139      47874.139     -1380.0525     -1380.0525    
      7000  -13900.818     -13900.818     -14030.162     -14030.162      250.22521      250.22521      47860.016      47860.016     -1100.7329     -1100.7329    
Loop time of 196.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.511 hours/ns, 5.096 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.34     | 195.34     | 195.34     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13898    | 0.13898    | 0.13898    |   0.0 |  0.07
Output  | 0.00018813 | 0.00018813 | 0.00018813 |   0.0 |  0.00
Modify  | 0.66702    | 0.66702    | 0.66702    |   0.0 |  0.34
Other   |            | 0.09959    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311596 ave      311596 max      311596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311596
Ave neighs/atom = 77.899
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.062926436546, Press = 8.16225674331408
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13900.818     -13900.818     -14030.162     -14030.162      250.22521      250.22521      47860.016      47860.016     -1100.7329     -1100.7329    
      8000  -13899.619     -13899.619     -14028.371     -14028.371      249.08023      249.08023      47857.003      47857.003     -844.14047     -844.14047    
Loop time of 196.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.453 hours/ns, 5.101 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.13     | 195.13     | 195.13     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13942    | 0.13942    | 0.13942    |   0.0 |  0.07
Output  | 0.00019235 | 0.00019235 | 0.00019235 |   0.0 |  0.00
Modify  | 0.66667    | 0.66667    | 0.66667    |   0.0 |  0.34
Other   |            | 0.1004     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311570 ave      311570 max      311570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311570
Ave neighs/atom = 77.8925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.076892127582, Press = 9.71578375927888
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13899.619     -13899.619     -14028.371     -14028.371      249.08023      249.08023      47857.003      47857.003     -844.14047     -844.14047    
      9000  -13894.193     -13894.193     -14025.313     -14025.313      253.66064      253.66064      47851.931      47851.931     -210.61495     -210.61495    
Loop time of 196.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.545 hours/ns, 5.093 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.46     | 195.46     | 195.46     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13941    | 0.13941    | 0.13941    |   0.0 |  0.07
Output  | 0.000194   | 0.000194   | 0.000194   |   0.0 |  0.00
Modify  | 0.6691     | 0.6691     | 0.6691     |   0.0 |  0.34
Other   |            | 0.09871    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311442 ave      311442 max      311442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311442
Ave neighs/atom = 77.8605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.34249416112, Press = 8.70241776774657
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13894.193     -13894.193     -14025.313     -14025.313      253.66064      253.66064      47851.931      47851.931     -210.61495     -210.61495    
     10000  -13896.962     -13896.962     -14026.68      -14026.68       250.94912      250.94912      47840.66       47840.66      -155.9409      -155.9409     
Loop time of 196.34 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.539 hours/ns, 5.093 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    | 195.43     | 195.43     | 195.43     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13957    | 0.13957    | 0.13957    |   0.0 |  0.07
Output  | 0.0001918  | 0.0001918  | 0.0001918  |   0.0 |  0.00
Modify  | 0.66963    | 0.66963    | 0.66963    |   0.0 |  0.34
Other   |            | 0.09964    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311548 ave      311548 max      311548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311548
Ave neighs/atom = 77.887
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.253097372056, Press = 8.98708701921199
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13896.962     -13896.962     -14026.68      -14026.68       250.94912      250.94912      47840.66       47840.66      -155.9409      -155.9409     
     11000  -13900.07      -13900.07      -14029.121     -14029.121      249.65844      249.65844      47811.119      47811.119      347.91578      347.91578    
Loop time of 196.176 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.493 hours/ns, 5.097 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.27     | 195.27     | 195.27     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13913    | 0.13913    | 0.13913    |   0.0 |  0.07
Output  | 0.0001909  | 0.0001909  | 0.0001909  |   0.0 |  0.00
Modify  | 0.66831    | 0.66831    | 0.66831    |   0.0 |  0.34
Other   |            | 0.09984    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311500 ave      311500 max      311500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311500
Ave neighs/atom = 77.875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.050301823496, Press = 3.79463398298054
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13900.07      -13900.07      -14029.121     -14029.121      249.65844      249.65844      47811.119      47811.119      347.91578      347.91578    
     12000  -13894.356     -13894.356     -14027.856     -14027.856      258.26533      258.26533      47817.166      47817.166      554.51378      554.51378    
Loop time of 196.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.463 hours/ns, 5.100 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.16     | 195.16     | 195.16     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14024    | 0.14024    | 0.14024    |   0.0 |  0.07
Output  | 0.00023733 | 0.00023733 | 0.00023733 |   0.0 |  0.00
Modify  | 0.66522    | 0.66522    | 0.66522    |   0.0 |  0.34
Other   |            | 0.09931    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311522 ave      311522 max      311522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311522
Ave neighs/atom = 77.8805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.121102190809, Press = 2.2480990333348
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13894.356     -13894.356     -14027.856     -14027.856      258.26533      258.26533      47817.166      47817.166      554.51378      554.51378    
     13000  -13899.103     -13899.103     -14029.904     -14029.904      253.04387      253.04387      47778.239      47778.239      1272.7937      1272.7937    
Loop time of 196.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.563 hours/ns, 5.091 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.52     | 195.52     | 195.52     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13884    | 0.13884    | 0.13884    |   0.0 |  0.07
Output  | 0.00023802 | 0.00023802 | 0.00023802 |   0.0 |  0.00
Modify  | 0.66621    | 0.66621    | 0.66621    |   0.0 |  0.34
Other   |            | 0.09985    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311624 ave      311624 max      311624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311624
Ave neighs/atom = 77.906
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.199243623921, Press = 1.40315968113254
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13899.103     -13899.103     -14029.904     -14029.904      253.04387      253.04387      47778.239      47778.239      1272.7937      1272.7937    
     14000  -13897.676     -13897.676     -14027.659     -14027.659      251.45962      251.45962      47769.824      47769.824      1708.4272      1708.4272    
Loop time of 196.134 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.482 hours/ns, 5.099 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.23     | 195.23     | 195.23     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13917    | 0.13917    | 0.13917    |   0.0 |  0.07
Output  | 0.00053018 | 0.00053018 | 0.00053018 |   0.0 |  0.00
Modify  | 0.66764    | 0.66764    | 0.66764    |   0.0 |  0.34
Other   |            | 0.09881    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311604 ave      311604 max      311604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311604
Ave neighs/atom = 77.901
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.407317607578, Press = -0.95562654085032
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13897.676     -13897.676     -14027.659     -14027.659      251.45962      251.45962      47769.824      47769.824      1708.4272      1708.4272    
     15000  -13898.712     -13898.712     -14029.58      -14029.58       253.17226      253.17226      47774.275      47774.275      1493.0404      1493.0404    
Loop time of 196.434 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.565 hours/ns, 5.091 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    | 195.53     | 195.53     | 195.53     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14099    | 0.14099    | 0.14099    |   0.0 |  0.07
Output  | 0.00019167 | 0.00019167 | 0.00019167 |   0.0 |  0.00
Modify  | 0.66762    | 0.66762    | 0.66762    |   0.0 |  0.34
Other   |            | 0.09964    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311626 ave      311626 max      311626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311626
Ave neighs/atom = 77.9065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.362237629885, Press = -1.73349277779172
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13898.712     -13898.712     -14029.58      -14029.58       253.17226      253.17226      47774.275      47774.275      1493.0404      1493.0404    
     16000  -13897.927     -13897.927     -14029.16      -14029.16       253.87958      253.87958      47801.402      47801.402      713.07366      713.07366    
Loop time of 196.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.635 hours/ns, 5.084 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    | 195.78     | 195.78     | 195.78     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14045    | 0.14045    | 0.14045    |   0.0 |  0.07
Output  | 0.00024429 | 0.00024429 | 0.00024429 |   0.0 |  0.00
Modify  | 0.67107    | 0.67107    | 0.67107    |   0.0 |  0.34
Other   |            | 0.09902    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311580 ave      311580 max      311580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311580
Ave neighs/atom = 77.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.356532269756, Press = -2.6619256020373
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13897.927     -13897.927     -14029.16      -14029.16       253.87958      253.87958      47801.402      47801.402      713.07366      713.07366    
     17000  -13900.903     -13900.903     -14028.277     -14028.277      246.41429      246.41429      47820.97       47820.97       209.16751      209.16751    
Loop time of 196.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.589 hours/ns, 5.089 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    | 195.61     | 195.61     | 195.61     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14054    | 0.14054    | 0.14054    |   0.0 |  0.07
Output  | 0.00019204 | 0.00019204 | 0.00019204 |   0.0 |  0.00
Modify  | 0.67151    | 0.67151    | 0.67151    |   0.0 |  0.34
Other   |            | 0.09949    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311568 ave      311568 max      311568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311568
Ave neighs/atom = 77.892
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.345246934016, Press = -1.47187169573949
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13900.903     -13900.903     -14028.277     -14028.277      246.41429      246.41429      47820.97       47820.97       209.16751      209.16751    
     18000  -13898.563     -13898.563     -14028.92      -14028.92       252.18437      252.18437      47834.388      47834.388     -220.77476     -220.77476    
Loop time of 197.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 54.989 hours/ns, 5.052 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    | 197.05     | 197.05     | 197.05     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14222    | 0.14222    | 0.14222    |   0.0 |  0.07
Output  | 0.00024112 | 0.00024112 | 0.00024112 |   0.0 |  0.00
Modify  | 0.67416    | 0.67416    | 0.67416    |   0.0 |  0.34
Other   |            | 0.09782    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311554 ave      311554 max      311554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311554
Ave neighs/atom = 77.8885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.362012144258, Press = -0.465057665665513
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13898.563     -13898.563     -14028.92      -14028.92       252.18437      252.18437      47834.388      47834.388     -220.77476     -220.77476    
     19000  -13898.373     -13898.373     -14026.447     -14026.447      247.76725      247.76725      47827.656      47827.656      203.13297      203.13297    
Loop time of 200.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.777 hours/ns, 4.980 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    | 199.87     | 199.87     | 199.87     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14634    | 0.14634    | 0.14634    |   0.0 |  0.07
Output  | 0.00019675 | 0.00019675 | 0.00019675 |   0.0 |  0.00
Modify  | 0.68608    | 0.68608    | 0.68608    |   0.0 |  0.34
Other   |            | 0.09618    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311622 ave      311622 max      311622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311622
Ave neighs/atom = 77.9055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.302020975769, Press = 0.699763522626003
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13898.373     -13898.373     -14026.447     -14026.447      247.76725      247.76725      47827.656      47827.656      203.13297      203.13297    
     20000  -13900.878     -13900.878     -14029.669     -14029.669      249.15406      249.15406      47825.262      47825.262     -76.302185     -76.302185    
Loop time of 219.538 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.394 ns/day, 60.983 hours/ns, 4.555 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    | 218.5      | 218.5      | 218.5      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15468    | 0.15468    | 0.15468    |   0.0 |  0.07
Output  | 0.00019148 | 0.00019148 | 0.00019148 |   0.0 |  0.00
Modify  | 0.77927    | 0.77927    | 0.77927    |   0.0 |  0.35
Other   |            | 0.1051     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311574 ave      311574 max      311574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311574
Ave neighs/atom = 77.8935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.287123305021, Press = 0.476388912994741
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13900.878     -13900.878     -14029.669     -14029.669      249.15406      249.15406      47825.262      47825.262     -76.302185     -76.302185    
     21000  -13897.601     -13897.601     -14027.788     -14027.788      251.85599      251.85599      47815.575      47815.575      482.29972      482.29972    
Loop time of 196.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.558 hours/ns, 5.091 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    | 195.5      | 195.5      | 195.5      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13972    | 0.13972    | 0.13972    |   0.0 |  0.07
Output  | 0.00023262 | 0.00023262 | 0.00023262 |   0.0 |  0.00
Modify  | 0.66776    | 0.66776    | 0.66776    |   0.0 |  0.34
Other   |            | 0.09927    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311656 ave      311656 max      311656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311656
Ave neighs/atom = 77.914
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.222659119502, Press = 1.44676723620922
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13897.601     -13897.601     -14027.788     -14027.788      251.85599      251.85599      47815.575      47815.575      482.29972      482.29972    
     22000  -13902.554     -13902.554     -14031.74      -14031.74       249.91773      249.91773      47778.818      47778.818      1046.3926      1046.3926    
Loop time of 196.164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.490 hours/ns, 5.098 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    | 195.26     | 195.26     | 195.26     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13955    | 0.13955    | 0.13955    |   0.0 |  0.07
Output  | 0.00019244 | 0.00019244 | 0.00019244 |   0.0 |  0.00
Modify  | 0.66676    | 0.66676    | 0.66676    |   0.0 |  0.34
Other   |            | 0.09968    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311612 ave      311612 max      311612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311612
Ave neighs/atom = 77.903
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.128269047433, Press = 1.68640818993029
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13902.554     -13902.554     -14031.74      -14031.74       249.91773      249.91773      47778.818      47778.818      1046.3926      1046.3926    
     23000  -13895.596     -13895.596     -14028.004     -14028.004      256.15344      256.15344      47783.994      47783.994      1364.2558      1364.2558    
Loop time of 196.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.529 hours/ns, 5.094 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    | 195.39     | 195.39     | 195.39     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13855    | 0.13855    | 0.13855    |   0.0 |  0.07
Output  | 0.00020145 | 0.00020145 | 0.00020145 |   0.0 |  0.00
Modify  | 0.66995    | 0.66995    | 0.66995    |   0.0 |  0.34
Other   |            | 0.1002     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311646 ave      311646 max      311646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311646
Ave neighs/atom = 77.9115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.118242085219, Press = 0.99387800377525
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13895.596     -13895.596     -14028.004     -14028.004      256.15344      256.15344      47783.994      47783.994      1364.2558      1364.2558    
     24000  -13901.569     -13901.569     -14032.716     -14032.716      253.71371      253.71371      47774.694      47774.694      1053.4062      1053.4062    
Loop time of 196.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.529 hours/ns, 5.094 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    | 195.4      | 195.4      | 195.4      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13916    | 0.13916    | 0.13916    |   0.0 |  0.07
Output  | 0.00019295 | 0.00019295 | 0.00019295 |   0.0 |  0.00
Modify  | 0.66759    | 0.66759    | 0.66759    |   0.0 |  0.34
Other   |            | 0.09908    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311568 ave      311568 max      311568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311568
Ave neighs/atom = 77.892
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47826.202357469

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0