# 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 3.5222107768058777*${_u_distance}
variable latticeconst_converted equal 3.5222107768058777*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52221077680588
Lattice spacing in x,y,z = 3.52221 3.52221 3.52221
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2221 35.2221 35.2221)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00464201 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim SNAP_LiHuChen_2018_NiMo__MO_468686727341_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43696.4368499719    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*1*${_u_distance})
variable      V0_metal equal 43696.4368499719/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43696.4368499719*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43696.4368499719 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22992.781   -22992.781   -23123.637   -23123.637       253.15       253.15    43696.437    43696.437    3198.6382    3198.6382 
    1000   -22850.574   -22850.574   -22979.191   -22979.191    248.81902    248.81902    44153.577    44153.577   -666.80235   -666.80235 
Loop time of 1618.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.053 ns/day, 449.655 hours/ns, 0.618 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1618.4     | 1618.4     | 1618.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038173   | 0.038173   | 0.038173   |   0.0 |  0.00
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.27139    | 0.27139    | 0.27139    |   0.0 |  0.02
Other   |            | 0.01868    |            |       |  0.00

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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22850.574   -22850.574   -22979.191   -22979.191    248.81902    248.81902    44153.577    44153.577   -666.80235   -666.80235 
    2000   -22860.443   -22860.443   -22984.825   -22984.825    240.62519    240.62519    44099.568    44099.568      932.586      932.586 
Loop time of 1589.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 441.572 hours/ns, 0.629 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1589.3     | 1589.3     | 1589.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057165   | 0.057165   | 0.057165   |   0.0 |  0.00
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.30817    | 0.30817    | 0.30817    |   0.0 |  0.02
Other   |            | 0.01834    |            |       |  0.00

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:  427162 ave 427162 max 427162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427162
Ave neighs/atom = 106.79
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22860.443   -22860.443   -22984.825   -22984.825    240.62519    240.62519    44099.568    44099.568      932.586      932.586 
    3000   -22857.096   -22857.096   -22991.175   -22991.175    259.38513    259.38513    44113.515    44113.515   -182.80468   -182.80468 
Loop time of 1579.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.055 ns/day, 438.795 hours/ns, 0.633 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1579.3     | 1579.3     | 1579.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097266   | 0.097266   | 0.097266   |   0.0 |  0.01
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28999    | 0.28999    | 0.28999    |   0.0 |  0.02
Other   |            | 0.01838    |            |       |  0.00

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:  429902 ave 429902 max 429902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429902
Ave neighs/atom = 107.475
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22857.096   -22857.096   -22991.175   -22991.175    259.38513    259.38513    44113.515    44113.515   -182.80468   -182.80468 
    4000   -22857.407   -22857.407   -22995.221   -22995.221    266.61026    266.61026    44138.538    44138.538   -1530.4619   -1530.4619 
Loop time of 1585.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 440.553 hours/ns, 0.631 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1585.6     | 1585.6     | 1585.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077146   | 0.077146   | 0.077146   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29189    | 0.29189    | 0.29189    |   0.0 |  0.02
Other   |            | 0.01834    |            |       |  0.00

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:  428750 ave 428750 max 428750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428750
Ave neighs/atom = 107.188
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22857.407   -22857.407   -22995.221   -22995.221    266.61026    266.61026    44138.538    44138.538   -1530.4619   -1530.4619 
    5000   -22859.252   -22859.252   -22990.283   -22990.283    253.48866    253.48866    44099.174    44099.174    524.37669    524.37669 
Loop time of 1587.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 441.018 hours/ns, 0.630 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1587.3     | 1587.3     | 1587.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077064   | 0.077064   | 0.077064   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25027    | 0.25027    | 0.25027    |   0.0 |  0.02
Other   |            | 0.05843    |            |       |  0.00

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:  427694 ave 427694 max 427694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427694
Ave neighs/atom = 106.924
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 = 250.696322613053, Press = -582.447492810878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22859.252   -22859.252   -22990.283   -22990.283    253.48866    253.48866    44099.174    44099.174    524.37669    524.37669 
    6000   -22855.978   -22855.978   -22985.039   -22985.039    249.67709    249.67709     44156.09     44156.09     -1375.14     -1375.14 
Loop time of 1602.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 445.255 hours/ns, 0.624 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1602.6     | 1602.6     | 1602.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056863   | 0.056863   | 0.056863   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23473    | 0.23473    | 0.23473    |   0.0 |  0.01
Other   |            | 0.05827    |            |       |  0.00

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:  429690 ave 429690 max 429690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429690
Ave neighs/atom = 107.422
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 = 252.733763130474, Press = -26.5644479841472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22855.978   -22855.978   -22985.039   -22985.039    249.67709    249.67709     44156.09     44156.09     -1375.14     -1375.14 
    7000   -22859.594   -22859.594   -22992.548   -22992.548    257.20826    257.20826    44083.365    44083.365    917.45462    917.45462 
Loop time of 1587.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 440.900 hours/ns, 0.630 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1586.9     | 1586.9     | 1586.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037256   | 0.037256   | 0.037256   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24475    | 0.24475    | 0.24475    |   0.0 |  0.02
Other   |            | 0.01835    |            |       |  0.00

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:  427236 ave 427236 max 427236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427236
Ave neighs/atom = 106.809
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 = 253.024607241354, Press = -8.0662832051612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22859.594   -22859.594   -22992.548   -22992.548    257.20826    257.20826    44083.365    44083.365    917.45462    917.45462 
    8000   -22857.629   -22857.629   -22988.061   -22988.061    252.32826    252.32826    44128.358    44128.358   -513.99096   -513.99096 
Loop time of 1544.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.056 ns/day, 428.907 hours/ns, 0.648 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1543.7     | 1543.7     | 1543.7     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047306   | 0.047306   | 0.047306   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28787    | 0.28787    | 0.28787    |   0.0 |  0.02
Other   |            | 0.05833    |            |       |  0.00

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:  430200 ave 430200 max 430200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430200
Ave neighs/atom = 107.55
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 = 252.870517809323, Press = -14.9987949960289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22857.629   -22857.629   -22988.061   -22988.061    252.32826    252.32826    44128.358    44128.358   -513.99096   -513.99096 
    9000   -22863.166   -22863.166   -22995.836   -22995.836    256.65997    256.65997    44126.079    44126.079   -1211.1131   -1211.1131 
Loop time of 1496.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 415.639 hours/ns, 0.668 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1495.9     | 1495.9     | 1495.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056907   | 0.056907   | 0.056907   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28953    | 0.28953    | 0.28953    |   0.0 |  0.02
Other   |            | 0.0183     |            |       |  0.00

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:  427916 ave 427916 max 427916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427916
Ave neighs/atom = 106.979
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 = 252.607054746152, Press = 1.22369566434723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22863.166   -22863.166   -22995.836   -22995.836    256.65997    256.65997    44126.079    44126.079   -1211.1131   -1211.1131 
   10000    -22858.22    -22858.22   -22991.109   -22991.109    257.08346    257.08346    44079.918    44079.918    1244.5725    1244.5725 
Loop time of 1496.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 415.781 hours/ns, 0.668 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1496.5     | 1496.5     | 1496.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036921   | 0.036921   | 0.036921   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.22086    | 0.22086    | 0.22086    |   0.0 |  0.01
Other   |            | 0.01829    |            |       |  0.00

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:  428124 ave 428124 max 428124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428124
Ave neighs/atom = 107.031
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 = 252.723844754165, Press = -8.82328192142365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -22858.22    -22858.22   -22991.109   -22991.109    257.08346    257.08346    44079.918    44079.918    1244.5725    1244.5725 
   11000   -22858.079   -22858.079   -22987.847   -22987.847    251.04569    251.04569    44153.443    44153.443   -1549.5988   -1549.5988 
Loop time of 1486.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.058 ns/day, 413.026 hours/ns, 0.673 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1486.6     | 1486.6     | 1486.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048345   | 0.048345   | 0.048345   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25548    | 0.25548    | 0.25548    |   0.0 |  0.02
Other   |            | 0.01825    |            |       |  0.00

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:  430876 ave 430876 max 430876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430876
Ave neighs/atom = 107.719
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 = 252.958145410885, Press = -6.22832511345387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22858.079   -22858.079   -22987.847   -22987.847    251.04569    251.04569    44153.443    44153.443   -1549.5988   -1549.5988 
   12000   -22855.523   -22855.523   -22985.044   -22985.044    250.56577    250.56577    44096.303    44096.303    1112.0595    1112.0595 
Loop time of 1333.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.065 ns/day, 370.280 hours/ns, 0.750 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1332.7     | 1332.7     | 1332.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059823   | 0.059823   | 0.059823   |   0.0 |  0.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22634    | 0.22634    | 0.22634    |   0.0 |  0.02
Other   |            | 0.01851    |            |       |  0.00

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:  427394 ave 427394 max 427394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427394
Ave neighs/atom = 106.849
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 = 253.228054083658, Press = -0.289632929872705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22855.523   -22855.523   -22985.044   -22985.044    250.56577    250.56577    44096.303    44096.303    1112.0595    1112.0595 
   13000   -22857.785   -22857.785   -22990.301   -22990.301    256.36128    256.36128    44113.218    44113.218   -154.33115   -154.33115 
Loop time of 1304.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 362.402 hours/ns, 0.766 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1304.3     | 1304.3     | 1304.3     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058787   | 0.058787   | 0.058787   |   0.0 |  0.00
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29618    | 0.29618    | 0.29618    |   0.0 |  0.02
Other   |            | 0.01825    |            |       |  0.00

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:  430162 ave 430162 max 430162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430162
Ave neighs/atom = 107.54
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 = 253.292954955572, Press = -5.60788937016235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22857.785   -22857.785   -22990.301   -22990.301    256.36128    256.36128    44113.218    44113.218   -154.33115   -154.33115 
   14000   -22860.464   -22860.464   -22989.863   -22989.863    250.33155    250.33155    44118.263    44118.263   -368.73424   -368.73424 
Loop time of 1302.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.066 ns/day, 361.699 hours/ns, 0.768 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1301.8     | 1301.8     | 1301.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077388   | 0.077388   | 0.077388   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2144     | 0.2144     | 0.2144     |   0.0 |  0.02
Other   |            | 0.0182     |            |       |  0.00

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:  428968 ave 428968 max 428968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428968
Ave neighs/atom = 107.242
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 = 253.288113754027, Press = -0.540552968841015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22860.464   -22860.464   -22989.863   -22989.863    250.33155    250.33155    44118.263    44118.263   -368.73424   -368.73424 
   15000   -22860.543   -22860.543   -22989.848   -22989.848    250.14817    250.14817    44099.654    44099.654    469.14985    469.14985 
Loop time of 1231.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.070 ns/day, 341.993 hours/ns, 0.812 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1230.9     | 1230.9     | 1230.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037032   | 0.037032   | 0.037032   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21445    | 0.21445    | 0.21445    |   0.0 |  0.02
Other   |            | 0.01826    |            |       |  0.00

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:  428812 ave 428812 max 428812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428812
Ave neighs/atom = 107.203
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 = 253.05123082742, Press = -3.41483195400693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22860.543   -22860.543   -22989.848   -22989.848    250.14817    250.14817    44099.654    44099.654    469.14985    469.14985 
   16000    -22856.41    -22856.41   -22984.473   -22984.473    247.74645    247.74645     44120.57     44120.57    84.216809    84.216809 
Loop time of 1228.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.070 ns/day, 341.142 hours/ns, 0.814 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1227.8     | 1227.8     | 1227.8     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067355   | 0.067355   | 0.067355   |   0.0 |  0.01
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23567    | 0.23567    | 0.23567    |   0.0 |  0.02
Other   |            | 0.01836    |            |       |  0.00

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:  429860 ave 429860 max 429860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429860
Ave neighs/atom = 107.465
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 = 253.04942832899, Press = -2.55727577992228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -22856.41    -22856.41   -22984.473   -22984.473    247.74645    247.74645     44120.57     44120.57    84.216809    84.216809 
   17000   -22859.595   -22859.595    -22988.94    -22988.94    250.22714    250.22714    44094.941    44094.941    774.09484    774.09484 
Loop time of 1218.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.071 ns/day, 338.514 hours/ns, 0.821 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1218.4     | 1218.4     | 1218.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037442   | 0.037442   | 0.037442   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19492    | 0.19492    | 0.19492    |   0.0 |  0.02
Other   |            | 0.01831    |            |       |  0.00

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:  428742 ave 428742 max 428742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428742
Ave neighs/atom = 107.186
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 = 253.128252919987, Press = -0.685260685720319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22859.595   -22859.595    -22988.94    -22988.94    250.22714    250.22714    44094.941    44094.941    774.09484    774.09484 
   18000   -22860.873   -22860.873   -22990.735   -22990.735     251.2279     251.2279    44122.448    44122.448   -593.50042   -593.50042 
Loop time of 1225.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.070 ns/day, 340.535 hours/ns, 0.816 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1225.6     | 1225.6     | 1225.6     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057112   | 0.057112   | 0.057112   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21555    | 0.21555    | 0.21555    |   0.0 |  0.02
Other   |            | 0.03842    |            |       |  0.00

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:  429856 ave 429856 max 429856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429856
Ave neighs/atom = 107.464
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 = 253.18409801735, Press = -3.8022378684553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22860.873   -22860.873   -22990.735   -22990.735     251.2279     251.2279    44122.448    44122.448   -593.50042   -593.50042 
   19000   -22857.302   -22857.302    -22989.98    -22989.98    256.67537    256.67537    44144.542    44144.542   -1338.2514   -1338.2514 
Loop time of 1205.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.072 ns/day, 334.736 hours/ns, 0.830 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1204.8     | 1204.8     | 1204.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057081   | 0.057081   | 0.057081   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18937    | 0.18937    | 0.18937    |   0.0 |  0.02
Other   |            | 0.01833    |            |       |  0.00

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:  428382 ave 428382 max 428382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428382
Ave neighs/atom = 107.096
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 = 253.129177115406, Press = 2.02004461987124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22857.302   -22857.302    -22989.98    -22989.98    256.67537    256.67537    44144.542    44144.542   -1338.2514   -1338.2514 
   20000   -22859.005   -22859.005   -22991.685   -22991.685    256.67879    256.67879    44046.284    44046.284    2517.2498    2517.2498 
Loop time of 1426.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.061 ns/day, 396.384 hours/ns, 0.701 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1426.6     | 1426.6     | 1426.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037426   | 0.037426   | 0.037426   |   0.0 |  0.00
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.27545    | 0.27545    | 0.27545    |   0.0 |  0.02
Other   |            | 0.03857    |            |       |  0.00

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:  427816 ave 427816 max 427816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427816
Ave neighs/atom = 106.954
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 = 253.00869444278, Press = -2.71741332770623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22859.005   -22859.005   -22991.685   -22991.685    256.67879    256.67879    44046.284    44046.284    2517.2498    2517.2498 
   21000   -22860.456   -22860.456   -22989.811   -22989.811    250.24611    250.24611    44137.331    44137.331   -1137.5926   -1137.5926 
Loop time of 1573.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.055 ns/day, 437.188 hours/ns, 0.635 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1573.6     | 1573.6     | 1573.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07721    | 0.07721    | 0.07721    |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21483    | 0.21483    | 0.21483    |   0.0 |  0.01
Other   |            | 0.01908    |            |       |  0.00

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:  431900 ave 431900 max 431900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431900
Ave neighs/atom = 107.975
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 = 253.015427799235, Press = -2.26213060005296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22860.456   -22860.456   -22989.811   -22989.811    250.24611    250.24611    44137.331    44137.331   -1137.5926   -1137.5926 
   22000   -22858.602   -22858.602   -22987.299   -22987.299    248.97257    248.97257    44100.506    44100.506    650.53551    650.53551 
Loop time of 1594.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.054 ns/day, 443.033 hours/ns, 0.627 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1594.5     | 1594.5     | 1594.5     |   0.0 | 99.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078095   | 0.078095   | 0.078095   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30634    | 0.30634    | 0.30634    |   0.0 |  0.02
Other   |            | 0.01827    |            |       |  0.00

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:  427704 ave 427704 max 427704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427704
Ave neighs/atom = 106.926
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
44112.9652584242

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0