# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.316263794898987*${_u_distance}
variable latticeconst_converted equal 3.316263794898987*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.31626379489899
Lattice spacing in x,y,z = 3.31626 3.31626 3.31626
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.1626 33.1626 33.1626)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000264168 secs

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

# specify which KIM Model to use
pair_style    kim SNAP_ThompsonSwilerTrott_2015_Ta__MO_359768485367_000
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36470.9611404458    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36470.9611404458/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36470.9611404458/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36470.9611404458/(1*1*${_u_distance})
variable      V0_metal equal 36470.9611404458/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36470.9611404458*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36470.9611404458 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -23622.226   -23622.226   -23703.141   -23703.141       313.15       313.15    36470.961    36470.961    2369.7321    2369.7321 
    1000   -23538.376   -23538.376   -23624.152   -23624.152     331.9604     331.9604    36484.656    36484.656     4405.609     4405.609 
Loop time of 208.064 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.415 ns/day, 57.795 hours/ns, 4.806 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    | 207.96     | 207.96     | 207.96     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022661   | 0.022661   | 0.022661   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.06854    | 0.06854    | 0.06854    |   0.0 |  0.03
Other   |            | 0.009575   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -23538.376   -23538.376   -23624.152   -23624.152     331.9604     331.9604    36484.656    36484.656     4405.609     4405.609 
    2000   -23542.196   -23542.196   -23620.874   -23620.874    304.49173    304.49173     36528.37     36528.37    2084.0592    2084.0592 
Loop time of 213.001 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.406 ns/day, 59.167 hours/ns, 4.695 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    | 212.9      | 212.9      | 212.9      |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022138   | 0.022138   | 0.022138   |   0.0 |  0.01
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.068959   | 0.068959   | 0.068959   |   0.0 |  0.03
Other   |            | 0.009621   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4111 ave 4111 max 4111 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:  127582 ave 127582 max 127582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127582
Ave neighs/atom = 63.791
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
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -23542.196   -23542.196   -23620.874   -23620.874    304.49173    304.49173     36528.37     36528.37    2084.0592    2084.0592 
    3000   -23538.418   -23538.418   -23623.936   -23623.936    330.96222    330.96222    36554.423    36554.423    522.31003    522.31003 
Loop time of 203.015 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.426 ns/day, 56.393 hours/ns, 4.926 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    | 202.91     | 202.91     | 202.91     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02353    | 0.02353    | 0.02353    |   0.0 |  0.01
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.067843   | 0.067843   | 0.067843   |   0.0 |  0.03
Other   |            | 0.009437   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4106 ave 4106 max 4106 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:  127608 ave 127608 max 127608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127608
Ave neighs/atom = 63.804
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
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -23538.418   -23538.418   -23623.936   -23623.936    330.96222    330.96222    36554.423    36554.423    522.31003    522.31003 
    4000   -23540.381   -23540.381   -23617.691   -23617.691    299.19597    299.19597    36541.413    36541.413    1358.1347    1358.1347 
Loop time of 205.661 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.420 ns/day, 57.128 hours/ns, 4.862 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    | 205.56     | 205.56     | 205.56     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021816   | 0.021816   | 0.021816   |   0.0 |  0.01
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.068264   | 0.068264   | 0.068264   |   0.0 |  0.03
Other   |            | 0.009471   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4108 ave 4108 max 4108 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:  127510 ave 127510 max 127510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127510
Ave neighs/atom = 63.755
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
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -23540.381   -23540.381   -23617.691   -23617.691    299.19597    299.19597    36541.413    36541.413    1358.1347    1358.1347 
    5000   -23540.598   -23540.598    -23625.47    -23625.47    328.46233    328.46233    36583.748    36583.748   -1253.1717   -1253.1717 
Loop time of 206.761 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.418 ns/day, 57.434 hours/ns, 4.836 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    | 206.66     | 206.66     | 206.66     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021865   | 0.021865   | 0.021865   |   0.0 |  0.01
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.068634   | 0.068634   | 0.068634   |   0.0 |  0.03
Other   |            | 0.00942    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4109 ave 4109 max 4109 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:  127542 ave 127542 max 127542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127542
Ave neighs/atom = 63.771
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 = 304.224939643633, Press = 666.893258621206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -23540.598   -23540.598    -23625.47    -23625.47    328.46233    328.46233    36583.748    36583.748   -1253.1717   -1253.1717 
    6000   -23538.428   -23538.428   -23622.167   -23622.167    324.08129    324.08129    36633.356    36633.356   -3904.9893   -3904.9893 
Loop time of 208.434 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.415 ns/day, 57.898 hours/ns, 4.798 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    | 208.33     | 208.33     | 208.33     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02198    | 0.02198    | 0.02198    |   0.0 |  0.01
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.071948   | 0.071948   | 0.071948   |   0.0 |  0.03
Other   |            | 0.009459   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4109 ave 4109 max 4109 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:  127506 ave 127506 max 127506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127506
Ave neighs/atom = 63.753
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 = 312.321672932868, Press = -23.580591687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -23538.428   -23538.428   -23622.167   -23622.167    324.08129    324.08129    36633.356    36633.356   -3904.9893   -3904.9893 
    7000   -23537.228   -23537.228   -23618.572   -23618.572    314.80995    314.80995    36577.212    36577.212   -532.54277   -532.54277 
Loop time of 208.055 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.415 ns/day, 57.793 hours/ns, 4.806 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    | 207.95     | 207.95     | 207.95     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022036   | 0.022036   | 0.022036   |   0.0 |  0.01
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.071165   | 0.071165   | 0.071165   |   0.0 |  0.03
Other   |            | 0.009451   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4113 ave 4113 max 4113 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:  127496 ave 127496 max 127496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127496
Ave neighs/atom = 63.748
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 = 313.16900137466, Press = -14.2510943481845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -23537.228   -23537.228   -23618.572   -23618.572    314.80995    314.80995    36577.212    36577.212   -532.54277   -532.54277 
    8000   -23539.752   -23539.752   -23621.909   -23621.909    317.95598    317.95598    36560.242    36560.242    404.11693    404.11693 
Loop time of 210.938 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.410 ns/day, 58.594 hours/ns, 4.741 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    | 210.83     | 210.83     | 210.83     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02212    | 0.02212    | 0.02212    |   0.0 |  0.01
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.071831   | 0.071831   | 0.071831   |   0.0 |  0.03
Other   |            | 0.009492   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4105 ave 4105 max 4105 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:  127550 ave 127550 max 127550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127550
Ave neighs/atom = 63.775
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 = 312.971922129969, Press = 15.6361795267409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -23539.752   -23539.752   -23621.909   -23621.909    317.95598    317.95598    36560.242    36560.242    404.11693    404.11693 
    9000   -23540.154   -23540.154   -23621.774   -23621.774    315.87842    315.87842    36592.054    36592.054   -1399.3788   -1399.3788 
Loop time of 206.634 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.418 ns/day, 57.398 hours/ns, 4.839 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    | 206.53     | 206.53     | 206.53     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021947   | 0.021947   | 0.021947   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.071226   | 0.071226   | 0.071226   |   0.0 |  0.03
Other   |            | 0.009484   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4114 ave 4114 max 4114 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:  127622 ave 127622 max 127622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127622
Ave neighs/atom = 63.811
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 = 313.158373793948, Press = -0.943529075240634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -23540.154   -23540.154   -23621.774   -23621.774    315.87842    315.87842    36592.054    36592.054   -1399.3788   -1399.3788 
   10000   -23541.404   -23541.404   -23621.488   -23621.488    309.93082    309.93082    36608.519    36608.519   -2484.3518   -2484.3518 
Loop time of 210.146 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.411 ns/day, 58.374 hours/ns, 4.759 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    | 210.04     | 210.04     | 210.04     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022236   | 0.022236   | 0.022236   |   0.0 |  0.01
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.07199    | 0.07199    | 0.07199    |   0.0 |  0.03
Other   |            | 0.009408   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4102 ave 4102 max 4102 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:  127470 ave 127470 max 127470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127470
Ave neighs/atom = 63.735
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 = 313.446788776905, Press = 4.83057906875981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -23541.404   -23541.404   -23621.488   -23621.488    309.93082    309.93082    36608.519    36608.519   -2484.3518   -2484.3518 
   11000   -23539.634   -23539.634   -23618.581   -23618.581    305.53088    305.53088    36623.653    36623.653   -3165.7194   -3165.7194 
Loop time of 208.52 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.414 ns/day, 57.922 hours/ns, 4.796 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    | 208.42     | 208.42     | 208.42     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021953   | 0.021953   | 0.021953   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.071873   | 0.071873   | 0.071873   |   0.0 |  0.03
Other   |            | 0.009356   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4107 ave 4107 max 4107 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:  127494 ave 127494 max 127494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127494
Ave neighs/atom = 63.747
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 = 313.358483108558, Press = 2.55681328156827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -23539.634   -23539.634   -23618.581   -23618.581    305.53088    305.53088    36623.653    36623.653   -3165.7194   -3165.7194 
   12000   -23540.396   -23540.396    -23616.53    -23616.53    294.64885    294.64885    36620.452    36620.452    -2810.202    -2810.202 
Loop time of 207.116 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.417 ns/day, 57.532 hours/ns, 4.828 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    | 207.01     | 207.01     | 207.01     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021828   | 0.021828   | 0.021828   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.071471   | 0.071471   | 0.071471   |   0.0 |  0.03
Other   |            | 0.00935    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4114 ave 4114 max 4114 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:  127482 ave 127482 max 127482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127482
Ave neighs/atom = 63.741
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 = 313.351919880617, Press = 3.14775748018561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -23540.396   -23540.396    -23616.53    -23616.53    294.64885    294.64885    36620.452    36620.452    -2810.202    -2810.202 
   13000   -23539.846   -23539.846   -23617.768   -23617.768    301.56791    301.56791    36565.888    36565.888   -361.04003   -361.04003 
Loop time of 207.937 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.416 ns/day, 57.760 hours/ns, 4.809 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    | 207.83     | 207.83     | 207.83     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02198    | 0.02198    | 0.02198    |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.071488   | 0.071488   | 0.071488   |   0.0 |  0.03
Other   |            | 0.009377   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4108 ave 4108 max 4108 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:  127422 ave 127422 max 127422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127422
Ave neighs/atom = 63.711
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 = 313.099250781701, Press = 3.48821425066625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -23539.846   -23539.846   -23617.768   -23617.768    301.56791    301.56791    36565.888    36565.888   -361.04003   -361.04003 
   14000   -23539.182   -23539.182   -23619.227   -23619.227    309.78326    309.78326    36605.097    36605.097   -2462.4207   -2462.4207 
Loop time of 204.509 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.422 ns/day, 56.808 hours/ns, 4.890 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    | 204.41     | 204.41     | 204.41     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021858   | 0.021858   | 0.021858   |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.071339   | 0.071339   | 0.071339   |   0.0 |  0.03
Other   |            | 0.009425   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4110 ave 4110 max 4110 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:  127554 ave 127554 max 127554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127554
Ave neighs/atom = 63.777
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 = 313.029901331898, Press = -1.58504532085763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -23539.182   -23539.182   -23619.227   -23619.227    309.78326    309.78326    36605.097    36605.097   -2462.4207   -2462.4207 
   15000    -23537.46    -23537.46   -23621.666   -23621.666    325.88616    325.88616    36592.098    36592.098    -1209.273    -1209.273 
Loop time of 210.334 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.411 ns/day, 58.426 hours/ns, 4.754 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    | 210.23     | 210.23     | 210.23     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022026   | 0.022026   | 0.022026   |   0.0 |  0.01
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.07181    | 0.07181    | 0.07181    |   0.0 |  0.03
Other   |            | 0.009394   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4105 ave 4105 max 4105 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:  127476 ave 127476 max 127476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127476
Ave neighs/atom = 63.738
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 = 312.921209634022, Press = -3.70914184724965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -23537.46    -23537.46   -23621.666   -23621.666    325.88616    325.88616    36592.098    36592.098    -1209.273    -1209.273 
   16000   -23541.562   -23541.562    -23622.66    -23622.66    313.85951    313.85951    36579.328    36579.328   -800.12692   -800.12692 
Loop time of 206.192 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.419 ns/day, 57.275 hours/ns, 4.850 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    | 206.09     | 206.09     | 206.09     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022002   | 0.022002   | 0.022002   |   0.0 |  0.01
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.071346   | 0.071346   | 0.071346   |   0.0 |  0.03
Other   |            | 0.009372   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4109 ave 4109 max 4109 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:  127514 ave 127514 max 127514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127514
Ave neighs/atom = 63.757
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 = 312.883019768023, Press = -0.573073065180582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -23541.562   -23541.562    -23622.66    -23622.66    313.85951    313.85951    36579.328    36579.328   -800.12692   -800.12692 
   17000   -23539.873   -23539.873   -23622.519   -23622.519    319.84918    319.84918    36553.871    36553.871    428.17847    428.17847 
Loop time of 209.509 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.412 ns/day, 58.197 hours/ns, 4.773 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    | 209.41     | 209.41     | 209.41     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022219   | 0.022219   | 0.022219   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.072123   | 0.072123   | 0.072123   |   0.0 |  0.03
Other   |            | 0.00946    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4100 ave 4100 max 4100 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:  127558 ave 127558 max 127558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127558
Ave neighs/atom = 63.779
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 = 312.774534046619, Press = -2.55794985402334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -23539.873   -23539.873   -23622.519   -23622.519    319.84918    319.84918    36553.871    36553.871    428.17847    428.17847 
   18000   -23538.293   -23538.293   -23618.429   -23618.429    310.13625    310.13625    36539.182    36539.182    1471.3997    1471.3997 
Loop time of 209.525 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.412 ns/day, 58.201 hours/ns, 4.773 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    | 209.42     | 209.42     | 209.42     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022005   | 0.022005   | 0.022005   |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.071712   | 0.071712   | 0.071712   |   0.0 |  0.03
Other   |            | 0.009466   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4112 ave 4112 max 4112 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:  127574 ave 127574 max 127574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127574
Ave neighs/atom = 63.787
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 = 312.8553018284, Press = 3.10063902684444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -23538.293   -23538.293   -23618.429   -23618.429    310.13625    310.13625    36539.182    36539.182    1471.3997    1471.3997 
   19000   -23543.644   -23543.644   -23622.063   -23622.063    303.49109    303.49109    36574.892    36574.892   -659.10325   -659.10325 
Loop time of 205.689 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.420 ns/day, 57.136 hours/ns, 4.862 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    | 205.59     | 205.59     | 205.59     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021423   | 0.021423   | 0.021423   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.070491   | 0.070491   | 0.070491   |   0.0 |  0.03
Other   |            | 0.009141   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4109 ave 4109 max 4109 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:  127560 ave 127560 max 127560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127560
Ave neighs/atom = 63.78
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 = 312.743824616625, Press = -0.819888713999616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -23543.644   -23543.644   -23622.063   -23622.063    303.49109    303.49109    36574.892    36574.892   -659.10325   -659.10325 
   20000   -23538.223   -23538.223   -23620.147   -23620.147    317.05504    317.05504    36564.777    36564.777   -126.75297   -126.75297 
Loop time of 204.583 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.422 ns/day, 56.829 hours/ns, 4.888 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    | 204.48     | 204.48     | 204.48     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021347   | 0.021347   | 0.021347   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.06997    | 0.06997    | 0.06997    |   0.0 |  0.03
Other   |            | 0.009194   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4118 ave 4118 max 4118 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:  127530 ave 127530 max 127530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127530
Ave neighs/atom = 63.765
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 = 312.847715317776, Press = -1.57594038378361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -23538.223   -23538.223   -23620.147   -23620.147    317.05504    317.05504    36564.777    36564.777   -126.75297   -126.75297 
   21000   -23538.687   -23538.687   -23622.286   -23622.286    323.53676    323.53676    36602.371    36602.371   -2069.7635   -2069.7635 
Loop time of 203.836 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.621 hours/ns, 4.906 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    | 203.74     | 203.74     | 203.74     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021218   | 0.021218   | 0.021218   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.070058   | 0.070058   | 0.070058   |   0.0 |  0.03
Other   |            | 0.009104   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4099 ave 4099 max 4099 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:  127528 ave 127528 max 127528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127528
Ave neighs/atom = 63.764
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 = 312.782616156256, Press = -1.99530335053674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -23538.687   -23538.687   -23622.286   -23622.286    323.53676    323.53676    36602.371    36602.371   -2069.7635   -2069.7635 
   22000   -23538.017   -23538.017   -23615.736   -23615.736    300.78067    300.78067    36547.603    36547.603    1478.2852    1478.2852 
Loop time of 202.115 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.427 ns/day, 56.143 hours/ns, 4.948 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    | 202.01     | 202.01     | 202.01     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021268   | 0.021268   | 0.021268   |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.070002   | 0.070002   | 0.070002   |   0.0 |  0.03
Other   |            | 0.009109   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4106 ave 4106 max 4106 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:  127514 ave 127514 max 127514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127514
Ave neighs/atom = 63.757
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 = 312.790424127138, Press = -1.38308582910876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -23538.017   -23538.017   -23615.736   -23615.736    300.78067    300.78067    36547.603    36547.603    1478.2852    1478.2852 
   23000   -23542.907   -23542.907   -23623.559   -23623.559    312.12834    312.12834    36509.263    36509.263    2985.1729    2985.1729 
Loop time of 205.467 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.421 ns/day, 57.074 hours/ns, 4.867 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    | 205.37     | 205.37     | 205.37     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0213     | 0.0213     | 0.0213     |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.070095   | 0.070095   | 0.070095   |   0.0 |  0.03
Other   |            | 0.009181   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4116 ave 4116 max 4116 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:  127426 ave 127426 max 127426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127426
Ave neighs/atom = 63.713
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 = 312.86465246173, Press = -0.663337742203511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -23542.907   -23542.907   -23623.559   -23623.559    312.12834    312.12834    36509.263    36509.263    2985.1729    2985.1729 
   24000   -23539.165   -23539.165   -23619.657   -23619.657    311.51096    311.51096    36537.142    36537.142     1577.944     1577.944 
Loop time of 203.69 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.424 ns/day, 56.581 hours/ns, 4.909 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    | 203.59     | 203.59     | 203.59     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021339   | 0.021339   | 0.021339   |   0.0 |  0.01
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.070062   | 0.070062   | 0.070062   |   0.0 |  0.03
Other   |            | 0.009052   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127564 ave 127564 max 127564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127564
Ave neighs/atom = 63.782
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 = 312.747159422607, Press = 1.32240451267834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -23539.165   -23539.165   -23619.657   -23619.657    311.51096    311.51096    36537.142    36537.142     1577.944     1577.944 
   25000   -23542.666   -23542.666   -23623.522   -23623.522    312.92231    312.92231     36551.93     36551.93    636.35611    636.35611 
Loop time of 204.739 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.422 ns/day, 56.872 hours/ns, 4.884 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    | 204.64     | 204.64     | 204.64     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021433   | 0.021433   | 0.021433   |   0.0 |  0.01
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.070321   | 0.070321   | 0.070321   |   0.0 |  0.03
Other   |            | 0.009107   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4102 ave 4102 max 4102 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:  127482 ave 127482 max 127482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127482
Ave neighs/atom = 63.741
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 = 312.741338558326, Press = 3.19540746458562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -23542.666   -23542.666   -23623.522   -23623.522    312.92231    312.92231     36551.93     36551.93    636.35611    636.35611 
   26000   -23539.493   -23539.493   -23624.443   -23624.443     328.7664     328.7664    36538.202    36538.202    1346.0851    1346.0851 
Loop time of 207.086 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.417 ns/day, 57.524 hours/ns, 4.829 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    | 206.98     | 206.98     | 206.98     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021597   | 0.021597   | 0.021597   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.070924   | 0.070924   | 0.070924   |   0.0 |  0.03
Other   |            | 0.009219   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4102 ave 4102 max 4102 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:  127544 ave 127544 max 127544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127544
Ave neighs/atom = 63.772
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 = 312.764602427644, Press = 3.46617293020815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -23539.493   -23539.493   -23624.443   -23624.443     328.7664     328.7664    36538.202    36538.202    1346.0851    1346.0851 
   27000   -23540.539   -23540.539   -23622.713   -23622.713    318.01999    318.01999     36547.67     36547.67    685.76261    685.76261 
Loop time of 210.146 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.411 ns/day, 58.374 hours/ns, 4.759 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    | 210.04     | 210.04     | 210.04     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021613   | 0.021613   | 0.021613   |   0.0 |  0.01
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.07084    | 0.07084    | 0.07084    |   0.0 |  0.03
Other   |            | 0.009277   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4115 ave 4115 max 4115 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:  127558 ave 127558 max 127558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127558
Ave neighs/atom = 63.779
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 = 312.898548771016, Press = 2.30886606211413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -23540.539   -23540.539   -23622.713   -23622.713    318.01999    318.01999     36547.67     36547.67    685.76261    685.76261 
   28000    -23537.83    -23537.83   -23618.532   -23618.532    312.32779    312.32779    36532.969    36532.969    1697.4814    1697.4814 
Loop time of 202.241 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.427 ns/day, 56.178 hours/ns, 4.945 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    | 202.14     | 202.14     | 202.14     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021124   | 0.021124   | 0.021124   |   0.0 |  0.01
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.069754   | 0.069754   | 0.069754   |   0.0 |  0.03
Other   |            | 0.0091     |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4107 ave 4107 max 4107 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:  127594 ave 127594 max 127594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127594
Ave neighs/atom = 63.797
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 = 312.949006235015, Press = 2.2727568882794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -23537.83    -23537.83   -23618.532   -23618.532    312.32779    312.32779    36532.969    36532.969    1697.4814    1697.4814 
   29000   -23539.645   -23539.645   -23617.842   -23617.842    302.63016    302.63016    36554.551    36554.551    679.08657    679.08657 
Loop time of 206.032 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.419 ns/day, 57.231 hours/ns, 4.854 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    | 205.93     | 205.93     | 205.93     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022523   | 0.022523   | 0.022523   |   0.0 |  0.01
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.070535   | 0.070535   | 0.070535   |   0.0 |  0.03
Other   |            | 0.009158   |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4115 ave 4115 max 4115 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:  127516 ave 127516 max 127516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127516
Ave neighs/atom = 63.758
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
36563.6144130822

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0