# 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 4.078000083565712*${_u_distance}
variable latticeconst_converted equal 4.078000083565712*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07800008356571
Lattice spacing in x,y,z = 4.078 4.078 4.078
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.78 40.78 40.78)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000454903 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67817.4867211144    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67817.4867211144*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67817.4867211144 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.99451
  ghost atom cutoff = 6.99451
  binsize = 3.49725, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.99451
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15014.987   -15014.987   -15156.181   -15156.181       273.15       273.15    67817.487    67817.487    2224.6569    2224.6569 
    1000   -14871.676   -14871.676   -15013.308   -15013.308    273.99664    273.99664    69276.828    69276.828     191.6663     191.6663 
Loop time of 13.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.567 ns/day, 3.654 hours/ns, 76.011 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.661     | 12.661     | 12.661     |   0.0 | 96.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11867    | 0.11867    | 0.11867    |   0.0 |  0.90
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.29653    | 0.29653    | 0.29653    |   0.0 |  2.25
Other   |            | 0.07957    |            |       |  0.60

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

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14871.676   -14871.676   -15013.308   -15013.308    273.99664    273.99664    69276.828    69276.828     191.6663     191.6663 
    2000   -14881.941   -14881.941   -15024.159   -15024.159    275.13007    275.13007    69156.914    69156.914    656.95953    656.95953 
Loop time of 13.0863 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.602 ns/day, 3.635 hours/ns, 76.416 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.692     | 12.692     | 12.692     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058547   | 0.058547   | 0.058547   |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3163     | 0.3163     | 0.3163     |   0.0 |  2.42
Other   |            | 0.01963    |            |       |  0.15

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:  316612 ave 316612 max 316612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316612
Ave neighs/atom = 79.153
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14881.941   -14881.941   -15024.159   -15024.159    275.13007    275.13007    69156.914    69156.914    656.95953    656.95953 
    3000   -14875.117   -14875.117   -15018.094   -15018.094    276.59967    276.59967    69212.858    69212.858    396.40696    396.40696 
Loop time of 13.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.379 ns/day, 3.762 hours/ns, 73.833 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.926     | 12.926     | 12.926     |   0.0 | 95.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079404   | 0.079404   | 0.079404   |   0.0 |  0.59
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.41734    | 0.41734    | 0.41734    |   0.0 |  3.08
Other   |            | 0.1208     |            |       |  0.89

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:  316494 ave 316494 max 316494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316494
Ave neighs/atom = 79.1235
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14875.117   -14875.117   -15018.094   -15018.094    276.59967    276.59967    69212.858    69212.858    396.40696    396.40696 
    4000   -14883.385   -14883.385   -15021.361   -15021.361    266.92456    266.92456    69229.817    69229.817   -824.66121   -824.66121 
Loop time of 11.5921 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.453 ns/day, 3.220 hours/ns, 86.266 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.195     | 11.195     | 11.195     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039427   | 0.039427   | 0.039427   |   0.0 |  0.34
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31758    | 0.31758    | 0.31758    |   0.0 |  2.74
Other   |            | 0.03985    |            |       |  0.34

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:  316480 ave 316480 max 316480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316480
Ave neighs/atom = 79.12
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14883.385   -14883.385   -15021.361   -15021.361    266.92456    266.92456    69229.817    69229.817   -824.66121   -824.66121 
    5000   -14876.285   -14876.285   -15018.652   -15018.652    275.41942    275.41942    69217.273    69217.273    367.86645    367.86645 
Loop time of 12.8842 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.706 ns/day, 3.579 hours/ns, 77.614 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.333     | 12.333     | 12.333     |   0.0 | 95.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07947    | 0.07947    | 0.07947    |   0.0 |  0.62
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43726    | 0.43726    | 0.43726    |   0.0 |  3.39
Other   |            | 0.03428    |            |       |  0.27

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:  316414 ave 316414 max 316414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316414
Ave neighs/atom = 79.1035
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 = 274.408496680486, Press = -134.09687911181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14876.285   -14876.285   -15018.652   -15018.652    275.41942    275.41942    69217.273    69217.273    367.86645    367.86645 
    6000   -14882.663   -14882.663   -15021.253   -15021.253    268.11223    268.11223     69224.74     69224.74   -717.31406   -717.31406 
Loop time of 14.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.122 ns/day, 3.920 hours/ns, 70.857 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.649     | 13.649     | 13.649     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079997   | 0.079997   | 0.079997   |   0.0 |  0.57
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.33361    | 0.33361    | 0.33361    |   0.0 |  2.36
Other   |            | 0.05013    |            |       |  0.36

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:  316504 ave 316504 max 316504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316504
Ave neighs/atom = 79.126
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 = 273.676974180102, Press = -39.2026630673168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14882.663   -14882.663   -15021.253   -15021.253    268.11223    268.11223     69224.74     69224.74   -717.31406   -717.31406 
    7000   -14877.901   -14877.901   -15019.912   -15019.912    274.73006    274.73006    69231.672    69231.672   -399.73036   -399.73036 
Loop time of 14.2001 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.084 ns/day, 3.944 hours/ns, 70.422 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.788     | 13.788     | 13.788     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099928   | 0.099928   | 0.099928   |   0.0 |  0.70
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29188    | 0.29188    | 0.29188    |   0.0 |  2.06
Other   |            | 0.01993    |            |       |  0.14

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:  316412 ave 316412 max 316412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316412
Ave neighs/atom = 79.103
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 = 273.193324446363, Press = -4.6877836244387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14877.901   -14877.901   -15019.912   -15019.912    274.73006    274.73006    69231.672    69231.672   -399.73036   -399.73036 
    8000   -14880.644   -14880.644   -15022.524   -15022.524    274.47671    274.47671     69143.65     69143.65    1301.0417    1301.0417 
Loop time of 12.7442 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.780 ns/day, 3.540 hours/ns, 78.467 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.284     | 12.284     | 12.284     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10616    | 0.10616    | 0.10616    |   0.0 |  0.83
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33361    | 0.33361    | 0.33361    |   0.0 |  2.62
Other   |            | 0.02013    |            |       |  0.16

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:  316374 ave 316374 max 316374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316374
Ave neighs/atom = 79.0935
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 = 273.301962125068, Press = -6.36397381303729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14880.644   -14880.644   -15022.524   -15022.524    274.47671    274.47671     69143.65     69143.65    1301.0417    1301.0417 
    9000   -14882.307   -14882.307   -15022.994   -15022.994    272.16727    272.16727    69205.866    69205.866   -538.44784   -538.44784 
Loop time of 12.4701 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.929 ns/day, 3.464 hours/ns, 80.192 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.007     | 12.007     | 12.007     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080154   | 0.080154   | 0.080154   |   0.0 |  0.64
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30265    | 0.30265    | 0.30265    |   0.0 |  2.43
Other   |            | 0.07999    |            |       |  0.64

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:  316462 ave 316462 max 316462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316462
Ave neighs/atom = 79.1155
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 = 272.76731330717, Press = -1.80660397085812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14882.307   -14882.307   -15022.994   -15022.994    272.16727    272.16727    69205.866    69205.866   -538.44784   -538.44784 
   10000   -14881.315   -14881.315   -15022.056   -15022.056    272.27279    272.27279     69182.99     69182.99      376.612      376.612 
Loop time of 12.7306 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.787 ns/day, 3.536 hours/ns, 78.551 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.228     | 12.228     | 12.228     |   0.0 | 96.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089767   | 0.089767   | 0.089767   |   0.0 |  0.71
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.37285    | 0.37285    | 0.37285    |   0.0 |  2.93
Other   |            | 0.03993    |            |       |  0.31

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:  316374 ave 316374 max 316374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316374
Ave neighs/atom = 79.0935
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 = 272.681611166971, Press = -1.28940420971417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14881.315   -14881.315   -15022.056   -15022.056    272.27279    272.27279     69182.99     69182.99      376.612      376.612 
   11000   -14884.345   -14884.345   -15023.358   -15023.358    268.92979    268.92979    69213.532    69213.532   -844.53363   -844.53363 
Loop time of 12.8246 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.737 ns/day, 3.562 hours/ns, 77.975 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.493     | 12.493     | 12.493     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039324   | 0.039324   | 0.039324   |   0.0 |  0.31
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.24274    | 0.24274    | 0.24274    |   0.0 |  1.89
Other   |            | 0.04931    |            |       |  0.38

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:  316430 ave 316430 max 316430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316430
Ave neighs/atom = 79.1075
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 = 272.707933076304, Press = -4.89761779930264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14884.345   -14884.345   -15023.358   -15023.358    268.92979    268.92979    69213.532    69213.532   -844.53363   -844.53363 
   12000   -14875.597   -14875.597   -15017.197   -15017.197    273.93473    273.93473    69221.286    69221.286    385.40471    385.40471 
Loop time of 11.9586 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.225 ns/day, 3.322 hours/ns, 83.622 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.554     | 11.554     | 11.554     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059712   | 0.059712   | 0.059712   |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3051     | 0.3051     | 0.3051     |   0.0 |  2.55
Other   |            | 0.03999    |            |       |  0.33

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:  316324 ave 316324 max 316324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316324
Ave neighs/atom = 79.081
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 = 272.725016516835, Press = -3.58397540413708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14875.597   -14875.597   -15017.197   -15017.197    273.93473    273.93473    69221.286    69221.286    385.40471    385.40471 
   13000   -14880.641   -14880.641   -15020.354   -15020.354    270.28444    270.28444    69186.307    69186.307    665.34125    665.34125 
Loop time of 11.3164 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.635 ns/day, 3.143 hours/ns, 88.367 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.853     | 10.853     | 10.853     |   0.0 | 95.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079061   | 0.079061   | 0.079061   |   0.0 |  0.70
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36461    | 0.36461    | 0.36461    |   0.0 |  3.22
Other   |            | 0.01976    |            |       |  0.17

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:  316478 ave 316478 max 316478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316478
Ave neighs/atom = 79.1195
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 = 272.745803367214, Press = 2.10075200047558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14880.641   -14880.641   -15020.354   -15020.354    270.28444    270.28444    69186.307    69186.307    665.34125    665.34125 
   14000   -14879.461   -14879.461   -15019.288   -15019.288    270.50561    270.50561    69243.389    69243.389   -656.80816   -656.80816 
Loop time of 12.7171 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.794 ns/day, 3.533 hours/ns, 78.634 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.312     | 12.312     | 12.312     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10189    | 0.10189    | 0.10189    |   0.0 |  0.80
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28281    | 0.28281    | 0.28281    |   0.0 |  2.22
Other   |            | 0.02007    |            |       |  0.16

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:  316450 ave 316450 max 316450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316450
Ave neighs/atom = 79.1125
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 = 272.715824992462, Press = -3.42074291362284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14879.461   -14879.461   -15019.288   -15019.288    270.50561    270.50561    69243.389    69243.389   -656.80816   -656.80816 
   15000   -14873.909   -14873.909   -15015.491   -15015.491    273.90136    273.90136      69286.9      69286.9   -905.10432   -905.10432 
Loop time of 10.0238 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.619 ns/day, 2.784 hours/ns, 99.762 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.653      | 9.653      | 9.653      |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07928    | 0.07928    | 0.07928    |   0.0 |  0.79
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27193    | 0.27193    | 0.27193    |   0.0 |  2.71
Other   |            | 0.01961    |            |       |  0.20

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:  316496 ave 316496 max 316496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316496
Ave neighs/atom = 79.124
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 = 272.802658156878, Press = 0.303775064870634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14873.909   -14873.909   -15015.491   -15015.491    273.90136    273.90136      69286.9      69286.9   -905.10432   -905.10432 
   16000   -14879.818   -14879.818   -15021.034   -15021.034    273.19206    273.19206    69230.961    69230.961   -736.82549   -736.82549 
Loop time of 11.5071 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.508 ns/day, 3.196 hours/ns, 86.903 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.126     | 11.126     | 11.126     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099455   | 0.099455   | 0.099455   |   0.0 |  0.86
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26219    | 0.26219    | 0.26219    |   0.0 |  2.28
Other   |            | 0.01986    |            |       |  0.17

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:  316456 ave 316456 max 316456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316456
Ave neighs/atom = 79.114
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 = 272.941868115044, Press = -0.535102550327381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14879.818   -14879.818   -15021.034   -15021.034    273.19206    273.19206    69230.961    69230.961   -736.82549   -736.82549 
   17000   -14877.417   -14877.417     -15021.6     -15021.6    278.93189    278.93189    69183.729    69183.729    566.46657    566.46657 
Loop time of 9.67875 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.927 ns/day, 2.689 hours/ns, 103.319 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4155     | 9.4155     | 9.4155     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040286   | 0.040286   | 0.040286   |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2027     | 0.2027     | 0.2027     |   0.0 |  2.09
Other   |            | 0.02023    |            |       |  0.21

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:  316418 ave 316418 max 316418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316418
Ave neighs/atom = 79.1045
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 = 272.963911789777, Press = -0.807288192061133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14877.417   -14877.417     -15021.6     -15021.6    278.93189    278.93189    69183.729    69183.729    566.46657    566.46657 
   18000   -14881.053   -14881.053   -15022.271   -15022.271    273.19451    273.19451    69173.888    69173.888    697.16099    697.16099 
Loop time of 9.43724 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.155 ns/day, 2.621 hours/ns, 105.963 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0462     | 9.0462     | 9.0462     |   0.0 | 95.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039176   | 0.039176   | 0.039176   |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33164    | 0.33164    | 0.33164    |   0.0 |  3.51
Other   |            | 0.02021    |            |       |  0.21

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:  316586 ave 316586 max 316586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316586
Ave neighs/atom = 79.1465
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 = 273.096198710166, Press = -2.89548413022772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14881.053   -14881.053   -15022.271   -15022.271    273.19451    273.19451    69173.888    69173.888    697.16099    697.16099 
   19000   -14880.423   -14880.423   -15020.948   -15020.948    271.85611    271.85611    69255.295    69255.295   -1416.6388   -1416.6388 
Loop time of 11.3446 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.616 ns/day, 3.151 hours/ns, 88.148 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.922     | 10.922     | 10.922     |   0.0 | 96.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05919    | 0.05919    | 0.05919    |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34384    | 0.34384    | 0.34384    |   0.0 |  3.03
Other   |            | 0.01977    |            |       |  0.17

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:  316450 ave 316450 max 316450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316450
Ave neighs/atom = 79.1125
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 = 273.140151889657, Press = -1.25099877565673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14880.423   -14880.423   -15020.948   -15020.948    271.85611    271.85611    69255.295    69255.295   -1416.6388   -1416.6388 
   20000   -14881.408   -14881.408   -15020.889   -15020.889    269.83454    269.83454    69203.913    69203.913    47.438621    47.438621 
Loop time of 10.4032 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.305 ns/day, 2.890 hours/ns, 96.124 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.084     | 10.084     | 10.084     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058683   | 0.058683   | 0.058683   |   0.0 |  0.56
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22103    | 0.22103    | 0.22103    |   0.0 |  2.12
Other   |            | 0.03976    |            |       |  0.38

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:  316276 ave 316276 max 316276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316276
Ave neighs/atom = 79.069
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 = 273.201686665694, Press = -0.613613062861632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14881.408   -14881.408   -15020.889   -15020.889    269.83454    269.83454    69203.913    69203.913    47.438621    47.438621 
   21000   -14879.862   -14879.862   -15017.407   -15017.407    266.09131    266.09131    69234.453    69234.453    8.1247355    8.1247355 
Loop time of 10.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.277 ns/day, 2.900 hours/ns, 95.795 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.095     | 10.095     | 10.095     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053443   | 0.053443   | 0.053443   |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2507     | 0.2507     | 0.2507     |   0.0 |  2.40
Other   |            | 0.03966    |            |       |  0.38

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:  316486 ave 316486 max 316486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316486
Ave neighs/atom = 79.1215
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 = 273.279952661573, Press = 1.86084928734445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14879.862   -14879.862   -15017.407   -15017.407    266.09131    266.09131    69234.453    69234.453    8.1247355    8.1247355 
   22000   -14884.572   -14884.572   -15023.013   -15023.013    267.82243    267.82243    69225.774    69225.774   -1067.8992   -1067.8992 
Loop time of 10.0498 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.597 ns/day, 2.792 hours/ns, 99.504 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6782     | 9.6782     | 9.6782     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079313   | 0.079313   | 0.079313   |   0.0 |  0.79
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.27263    | 0.27263    | 0.27263    |   0.0 |  2.71
Other   |            | 0.01969    |            |       |  0.20

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:  316572 ave 316572 max 316572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316572
Ave neighs/atom = 79.143
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 = 273.227398025962, Press = -1.90072195200342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14884.572   -14884.572   -15023.013   -15023.013    267.82243    267.82243    69225.774    69225.774   -1067.8992   -1067.8992 
   23000    -14878.56    -14878.56   -15021.513   -15021.513    276.55258    276.55258    69171.417    69171.417    795.72644    795.72644 
Loop time of 11.8635 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.283 ns/day, 3.295 hours/ns, 84.293 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.28      | 11.28      | 11.28      |   0.0 | 95.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15998    | 0.15998    | 0.15998    |   0.0 |  1.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38312    | 0.38312    | 0.38312    |   0.0 |  3.23
Other   |            | 0.04012    |            |       |  0.34

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:  316308 ave 316308 max 316308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316308
Ave neighs/atom = 79.077
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 = 273.190231026431, Press = -1.04546840570862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -14878.56    -14878.56   -15021.513   -15021.513    276.55258    276.55258    69171.417    69171.417    795.72644    795.72644 
   24000    -14878.96    -14878.96   -15019.235   -15019.235    271.37332    271.37332     69250.57     69250.57   -807.00299   -807.00299 
Loop time of 10.0372 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.608 ns/day, 2.788 hours/ns, 99.629 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6601     | 9.6601     | 9.6601     |   0.0 | 96.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039844   | 0.039844   | 0.039844   |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3174     | 0.3174     | 0.3174     |   0.0 |  3.16
Other   |            | 0.01986    |            |       |  0.20

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:  316408 ave 316408 max 316408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316408
Ave neighs/atom = 79.102
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 = 273.208692075102, Press = -1.70875206005478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -14878.96    -14878.96   -15019.235   -15019.235    271.37332    271.37332     69250.57     69250.57   -807.00299   -807.00299 
   25000   -14877.425   -14877.425   -15019.645   -15019.645     275.1334     275.1334    69214.499    69214.499    78.563947    78.563947 
Loop time of 10.7005 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.074 ns/day, 2.972 hours/ns, 93.453 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.317     | 10.317     | 10.317     |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079525   | 0.079525   | 0.079525   |   0.0 |  0.74
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28307    | 0.28307    | 0.28307    |   0.0 |  2.65
Other   |            | 0.021      |            |       |  0.20

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:  316290 ave 316290 max 316290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316290
Ave neighs/atom = 79.0725
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 = 273.215895947195, Press = -2.06409102285903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14877.425   -14877.425   -15019.645   -15019.645     275.1334     275.1334    69214.499    69214.499    78.563947    78.563947 
   26000    -14877.23    -14877.23   -15020.803   -15020.803    277.75175    277.75175    69199.949    69199.949    102.39209    102.39209 
Loop time of 10.1613 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.503 ns/day, 2.823 hours/ns, 98.413 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8622     | 9.8622     | 9.8622     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039154   | 0.039154   | 0.039154   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24038    | 0.24038    | 0.24038    |   0.0 |  2.37
Other   |            | 0.01948    |            |       |  0.19

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:  316454 ave 316454 max 316454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316454
Ave neighs/atom = 79.1135
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 = 273.172247149378, Press = -1.33787101943596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -14877.23    -14877.23   -15020.803   -15020.803    277.75175    277.75175    69199.949    69199.949    102.39209    102.39209 
   27000   -14879.777   -14879.777   -15019.462   -15019.462    270.22979    270.22979    69235.063    69235.063   -585.04876   -585.04876 
Loop time of 9.14512 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.448 ns/day, 2.540 hours/ns, 109.348 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8925     | 8.8925     | 8.8925     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039577   | 0.039577   | 0.039577   |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.19294    | 0.19294    | 0.19294    |   0.0 |  2.11
Other   |            | 0.02008    |            |       |  0.22

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:  316494 ave 316494 max 316494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316494
Ave neighs/atom = 79.1235
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 = 273.267829690239, Press = -0.411133766024534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14879.777   -14879.777   -15019.462   -15019.462    270.22979    270.22979    69235.063    69235.063   -585.04876   -585.04876 
   28000   -14878.819   -14878.819   -15020.045   -15020.045    273.21176    273.21176    69257.852    69257.852    -1104.331    -1104.331 
Loop time of 10.2524 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.427 ns/day, 2.848 hours/ns, 97.538 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9275     | 9.9275     | 9.9275     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039463   | 0.039463   | 0.039463   |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26576    | 0.26576    | 0.26576    |   0.0 |  2.59
Other   |            | 0.01968    |            |       |  0.19

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:  316396 ave 316396 max 316396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316396
Ave neighs/atom = 79.099
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 = 273.291600853643, Press = -1.77547620602042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14878.819   -14878.819   -15020.045   -15020.045    273.21176    273.21176    69257.852    69257.852    -1104.331    -1104.331 
   29000   -14879.224   -14879.224   -15020.574   -15020.574    273.45133    273.45133    69201.463    69201.463    231.29955    231.29955 
Loop time of 10.4131 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.297 ns/day, 2.893 hours/ns, 96.032 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.094     | 10.094     | 10.094     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078908   | 0.078908   | 0.078908   |   0.0 |  0.76
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22056    | 0.22056    | 0.22056    |   0.0 |  2.12
Other   |            | 0.01974    |            |       |  0.19

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:  316306 ave 316306 max 316306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316306
Ave neighs/atom = 79.0765
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 = 273.292576146292, Press = -0.492176783738108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -14879.224   -14879.224   -15020.574   -15020.574    273.45133    273.45133    69201.463    69201.463    231.29955    231.29955 
   30000    -14878.62    -14878.62   -15019.752   -15019.752    273.02814    273.02814    69195.679    69195.679    561.75734    561.75734 
Loop time of 11.1434 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.753 ns/day, 3.095 hours/ns, 89.739 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.704     | 10.704     | 10.704     |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099407   | 0.099407   | 0.099407   |   0.0 |  0.89
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.32029    | 0.32029    | 0.32029    |   0.0 |  2.87
Other   |            | 0.01981    |            |       |  0.18

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:  316380 ave 316380 max 316380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316380
Ave neighs/atom = 79.095
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
69206.303343049

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0