# 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 3.920000025629999*${_u_distance}
variable latticeconst_converted equal 3.920000025629999*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92000002563
Lattice spacing in x,y,z = 3.92 3.92 3.92
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2 39.2 39.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000443935 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pt__MO_388062184209_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60236.2891815225    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2891815225/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2891815225/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2891815225/(1*1*${_u_distance})
variable      V0_metal equal 60236.2891815225/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60236.2891815225*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60236.2891815225 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22938.806   -22938.806       -23080       -23080       273.15       273.15    60236.289    60236.289    2503.7399    2503.7399 
    1000   -22785.494   -22785.494   -22933.174   -22933.174    285.69638    285.69638    60544.496    60544.496    2893.7975    2893.7975 
Loop time of 18.3155 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.717 ns/day, 5.088 hours/ns, 54.598 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.63      | 17.63      | 17.63      |   0.0 | 96.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17962    | 0.17962    | 0.17962    |   0.0 |  0.98
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.44586    | 0.44586    | 0.44586    |   0.0 |  2.43
Other   |            | 0.05961    |            |       |  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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22785.494   -22785.494   -22933.174   -22933.174    285.69638    285.69638    60544.496    60544.496    2893.7975    2893.7975 
    2000   -22792.657   -22792.657   -22938.403   -22938.403    281.95556    281.95556    60613.932    60613.932   -488.02416   -488.02416 
Loop time of 23.5863 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.663 ns/day, 6.552 hours/ns, 42.397 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.906     | 22.906     | 22.906     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12017    | 0.12017    | 0.12017    |   0.0 |  0.51
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.48003    | 0.48003    | 0.48003    |   0.0 |  2.04
Other   |            | 0.07972    |            |       |  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:  407488 ave 407488 max 407488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407488
Ave neighs/atom = 101.872
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22792.657   -22792.657   -22938.403   -22938.403    281.95556    281.95556    60613.932    60613.932   -488.02416   -488.02416 
    3000   -22794.706   -22794.706   -22931.798   -22931.798    265.21477    265.21477    60635.433    60635.433   -1043.0325   -1043.0325 
Loop time of 23.9123 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.613 ns/day, 6.642 hours/ns, 41.820 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.237     | 23.237     | 23.237     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11915    | 0.11915    | 0.11915    |   0.0 |  0.50
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.47621    | 0.47621    | 0.47621    |   0.0 |  1.99
Other   |            | 0.07964    |            |       |  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:  404236 ave 404236 max 404236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404236
Ave neighs/atom = 101.059
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22794.706   -22794.706   -22931.798   -22931.798    265.21477    265.21477    60635.433    60635.433   -1043.0325   -1043.0325 
    4000   -22792.229   -22792.229   -22935.262   -22935.262    276.70672    276.70672    60607.801    60607.801    -15.63537    -15.63537 
Loop time of 23.0539 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.748 ns/day, 6.404 hours/ns, 43.377 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.469     | 22.469     | 22.469     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099177   | 0.099177   | 0.099177   |   0.0 |  0.43
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.42633    | 0.42633    | 0.42633    |   0.0 |  1.85
Other   |            | 0.05955    |            |       |  0.26

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:  404710 ave 404710 max 404710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404710
Ave neighs/atom = 101.177
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22792.229   -22792.229   -22935.262   -22935.262    276.70672    276.70672    60607.801    60607.801    -15.63537    -15.63537 
    5000   -22796.827   -22796.827   -22935.408   -22935.408    268.09322    268.09322    60593.915    60593.915    512.06087    512.06087 
Loop time of 22.8648 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.779 ns/day, 6.351 hours/ns, 43.735 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.399     | 22.399     | 22.399     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038898   | 0.038898   | 0.038898   |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40685    | 0.40685    | 0.40685    |   0.0 |  1.78
Other   |            | 0.01981    |            |       |  0.09

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:  404864 ave 404864 max 404864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404864
Ave neighs/atom = 101.216
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 = 278.767992087452, Press = 30.2922628664344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22796.827   -22796.827   -22935.408   -22935.408    268.09322    268.09322    60593.915    60593.915    512.06087    512.06087 
    6000   -22790.376   -22790.376   -22931.692   -22931.692     273.3852     273.3852    60655.447    60655.447   -1842.6589   -1842.6589 
Loop time of 24.0275 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.596 ns/day, 6.674 hours/ns, 41.619 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.332     | 23.332     | 23.332     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11871    | 0.11871    | 0.11871    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49747    | 0.49747    | 0.49747    |   0.0 |  2.07
Other   |            | 0.07971    |            |       |  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:  405146 ave 405146 max 405146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405146
Ave neighs/atom = 101.287
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 = 273.810768629538, Press = -12.908427924914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22790.376   -22790.376   -22931.692   -22931.692     273.3852     273.3852    60655.447    60655.447   -1842.6589   -1842.6589 
    7000   -22797.996   -22797.996   -22935.007   -22935.007    265.05697    265.05697     60591.18     60591.18    623.81365    623.81365 
Loop time of 22.9107 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.771 ns/day, 6.364 hours/ns, 43.648 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.431     | 22.431     | 22.431     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098871   | 0.098871   | 0.098871   |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3412     | 0.3412     | 0.3412     |   0.0 |  1.49
Other   |            | 0.03955    |            |       |  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:  404114 ave 404114 max 404114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404114
Ave neighs/atom = 101.028
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 = 273.243545215231, Press = -20.6091288854054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22797.996   -22797.996   -22935.007   -22935.007    265.05697    265.05697     60591.18     60591.18    623.81365    623.81365 
    8000   -22795.917   -22795.917   -22935.002   -22935.002    269.06799    269.06799    60540.554    60540.554    2985.3565    2985.3565 
Loop time of 22.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.768 ns/day, 6.369 hours/ns, 43.611 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.246     | 22.246     | 22.246     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0792     | 0.0792     | 0.0792     |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56509    | 0.56509    | 0.56509    |   0.0 |  2.46
Other   |            | 0.03971    |            |       |  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:  405182 ave 405182 max 405182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405182
Ave neighs/atom = 101.296
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 = 273.16514967901, Press = 6.26720432335204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22795.917   -22795.917   -22935.002   -22935.002    269.06799    269.06799    60540.554    60540.554    2985.3565    2985.3565 
    9000   -22796.565   -22796.565   -22937.256   -22937.256    272.17566    272.17566    60631.167    60631.167    -1373.411    -1373.411 
Loop time of 22.645 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.815 ns/day, 6.290 hours/ns, 44.160 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.137     | 22.137     | 22.137     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09986    | 0.09986    | 0.09986    |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34868    | 0.34868    | 0.34868    |   0.0 |  1.54
Other   |            | 0.05968    |            |       |  0.26

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:  406630 ave 406630 max 406630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406630
Ave neighs/atom = 101.657
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 = 272.950438028568, Press = 4.68876613859651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22796.565   -22796.565   -22937.256   -22937.256    272.17566    272.17566    60631.167    60631.167    -1373.411    -1373.411 
   10000   -22790.195   -22790.195   -22934.277   -22934.277    278.73763    278.73763    60620.804    60620.804   -580.17872   -580.17872 
Loop time of 23.7402 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.639 ns/day, 6.595 hours/ns, 42.123 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.142     | 23.142     | 23.142     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059549   | 0.059549   | 0.059549   |   0.0 |  0.25
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.49882    | 0.49882    | 0.49882    |   0.0 |  2.10
Other   |            | 0.0396     |            |       |  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:  404396 ave 404396 max 404396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404396
Ave neighs/atom = 101.099
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 = 273.24641128635, Press = -6.59844030507755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22790.195   -22790.195   -22934.277   -22934.277    278.73763    278.73763    60620.804    60620.804   -580.17872   -580.17872 
   11000    -22796.41    -22796.41   -22935.146   -22935.146    268.39473    268.39473    60599.651    60599.651    287.70989    287.70989 
Loop time of 21.7816 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.967 ns/day, 6.050 hours/ns, 45.910 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.292     | 21.292     | 21.292     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07894    | 0.07894    | 0.07894    |   0.0 |  0.36
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.31079    | 0.31079    | 0.31079    |   0.0 |  1.43
Other   |            | 0.09955    |            |       |  0.46

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:  404870 ave 404870 max 404870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404870
Ave neighs/atom = 101.218
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 = 273.335802424835, Press = -1.88291947548699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -22796.41    -22796.41   -22935.146   -22935.146    268.39473    268.39473    60599.651    60599.651    287.70989    287.70989 
   12000   -22795.055   -22795.055   -22936.421   -22936.421    273.48384    273.48384     60621.81     60621.81   -780.43892   -780.43892 
Loop time of 22.0737 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.914 ns/day, 6.132 hours/ns, 45.303 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.463     | 21.463     | 21.463     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13975    | 0.13975    | 0.13975    |   0.0 |  0.63
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43139    | 0.43139    | 0.43139    |   0.0 |  1.95
Other   |            | 0.03966    |            |       |  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:  405516 ave 405516 max 405516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405516
Ave neighs/atom = 101.379
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 = 273.330118190174, Press = -0.546702748262574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22795.055   -22795.055   -22936.421   -22936.421    273.48384    273.48384     60621.81     60621.81   -780.43892   -780.43892 
   13000   -22790.545   -22790.545    -22933.26    -22933.26    276.09196    276.09196    60599.074    60599.074    553.43593    553.43593 
Loop time of 23.7989 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.630 ns/day, 6.611 hours/ns, 42.019 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.239     | 23.239     | 23.239     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058943   | 0.058943   | 0.058943   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44088    | 0.44088    | 0.44088    |   0.0 |  1.85
Other   |            | 0.06012    |            |       |  0.25

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:  404314 ave 404314 max 404314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404314
Ave neighs/atom = 101.079
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 = 273.203143704495, Press = -2.32378669017004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22790.545   -22790.545    -22933.26    -22933.26    276.09196    276.09196    60599.074    60599.074    553.43593    553.43593 
   14000   -22796.181   -22796.181   -22938.633   -22938.633    275.58303    275.58303    60566.904    60566.904    1558.1544    1558.1544 
Loop time of 22.2504 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.883 ns/day, 6.181 hours/ns, 44.943 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.815     | 21.815     | 21.815     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039214   | 0.039214   | 0.039214   |   0.0 |  0.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31651    | 0.31651    | 0.31651    |   0.0 |  1.42
Other   |            | 0.07957    |            |       |  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:  405464 ave 405464 max 405464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405464
Ave neighs/atom = 101.366
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 = 273.389889008429, Press = 0.806779856193135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22796.181   -22796.181   -22938.633   -22938.633    275.58303    275.58303    60566.904    60566.904    1558.1544    1558.1544 
   15000   -22796.992   -22796.992   -22937.891   -22937.891    272.57778    272.57778    60605.177    60605.177   -216.20709   -216.20709 
Loop time of 22.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.795 ns/day, 6.324 hours/ns, 43.927 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.14      | 22.14      | 22.14      |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07937    | 0.07937    | 0.07937    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46593    | 0.46593    | 0.46593    |   0.0 |  2.05
Other   |            | 0.07955    |            |       |  0.35

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:  405514 ave 405514 max 405514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405514
Ave neighs/atom = 101.379
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 = 273.395071719861, Press = 0.326832889579065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22796.992   -22796.992   -22937.891   -22937.891    272.57778    272.57778    60605.177    60605.177   -216.20709   -216.20709 
   16000   -22792.574   -22792.574   -22936.068   -22936.068    277.59814    277.59814    60633.823    60633.823   -1300.3765   -1300.3765 
Loop time of 21.9571 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.935 ns/day, 6.099 hours/ns, 45.543 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.352     | 21.352     | 21.352     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17952    | 0.17952    | 0.17952    |   0.0 |  0.82
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34609    | 0.34609    | 0.34609    |   0.0 |  1.58
Other   |            | 0.07973    |            |       |  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:  404920 ave 404920 max 404920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404920
Ave neighs/atom = 101.23
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 = 273.287437191992, Press = -1.84119435579157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22792.574   -22792.574   -22936.068   -22936.068    277.59814    277.59814    60633.823    60633.823   -1300.3765   -1300.3765 
   17000   -22794.761   -22794.761    -22934.71    -22934.71    270.74091    270.74091    60598.858    60598.858    369.84076    369.84076 
Loop time of 22.3294 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.869 ns/day, 6.203 hours/ns, 44.784 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.733     | 21.733     | 21.733     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1062     | 0.1062     | 0.1062     |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4307     | 0.4307     | 0.4307     |   0.0 |  1.93
Other   |            | 0.05968    |            |       |  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:  404108 ave 404108 max 404108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404108
Ave neighs/atom = 101.027
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 = 273.232456876781, Press = -4.43612805968794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22794.761   -22794.761    -22934.71    -22934.71    270.74091    270.74091    60598.858    60598.858    369.84076    369.84076 
   18000   -22796.674   -22796.674   -22937.699   -22937.699     272.8219     272.8219    60545.622    60545.622    2544.5864    2544.5864 
Loop time of 21.8367 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.957 ns/day, 6.066 hours/ns, 45.795 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.287     | 21.287     | 21.287     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05868    | 0.05868    | 0.05868    |   0.0 |  0.27
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.43193    | 0.43193    | 0.43193    |   0.0 |  1.98
Other   |            | 0.05934    |            |       |  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:  405126 ave 405126 max 405126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405126
Ave neighs/atom = 101.281
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 = 273.237858548503, Press = 1.09138240728462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22796.674   -22796.674   -22937.699   -22937.699     272.8219     272.8219    60545.622    60545.622    2544.5864    2544.5864 
   19000   -22796.689   -22796.689   -22937.535   -22937.535    272.47674    272.47674    60622.946    60622.946   -995.60219   -995.60219 
Loop time of 22.1678 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.898 ns/day, 6.158 hours/ns, 45.110 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.479     | 21.479     | 21.479     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14878    | 0.14878    | 0.14878    |   0.0 |  0.67
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47038    | 0.47038    | 0.47038    |   0.0 |  2.12
Other   |            | 0.06948    |            |       |  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:  406290 ave 406290 max 406290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406290
Ave neighs/atom = 101.573
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 = 273.180958593585, Press = 0.45858878775878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22796.689   -22796.689   -22937.535   -22937.535    272.47674    272.47674    60622.946    60622.946   -995.60219   -995.60219 
   20000   -22793.342   -22793.342   -22936.375   -22936.375    276.70623    276.70623    60608.769    60608.769   -148.27783   -148.27783 
Loop time of 22.1317 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.904 ns/day, 6.148 hours/ns, 45.184 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.664     | 21.664     | 21.664     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058755   | 0.058755   | 0.058755   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33977    | 0.33977    | 0.33977    |   0.0 |  1.54
Other   |            | 0.06933    |            |       |  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:  403998 ave 403998 max 403998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403998
Ave neighs/atom = 100.999
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 = 273.164701100151, Press = -0.879406046991604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22793.342   -22793.342   -22936.375   -22936.375    276.70623    276.70623    60608.769    60608.769   -148.27783   -148.27783 
   21000   -22794.856   -22794.856   -22936.827   -22936.827    274.65174    274.65174    60587.455    60587.455    786.28652    786.28652 
Loop time of 20.9383 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.126 ns/day, 5.816 hours/ns, 47.759 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.295     | 20.295     | 20.295     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099161   | 0.099161   | 0.099161   |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46485    | 0.46485    | 0.46485    |   0.0 |  2.22
Other   |            | 0.07974    |            |       |  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:  404436 ave 404436 max 404436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404436
Ave neighs/atom = 101.109
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 = 273.116574708618, Press = 0.442267712893657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22794.856   -22794.856   -22936.827   -22936.827    274.65174    274.65174    60587.455    60587.455    786.28652    786.28652 
   22000    -22796.34    -22796.34   -22937.747   -22937.747    273.56053    273.56053    60588.602    60588.602    595.67567    595.67567 
Loop time of 21.8304 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.958 ns/day, 6.064 hours/ns, 45.808 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.344     | 21.344     | 21.344     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09067    | 0.09067    | 0.09067    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31639    | 0.31639    | 0.31639    |   0.0 |  1.45
Other   |            | 0.07959    |            |       |  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:  404896 ave 404896 max 404896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404896
Ave neighs/atom = 101.224
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 = 273.135369561287, Press = -0.207140458201555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -22796.34    -22796.34   -22937.747   -22937.747    273.56053    273.56053    60588.602    60588.602    595.67567    595.67567 
   23000   -22793.435   -22793.435   -22933.087   -22933.087    270.16594    270.16594    60618.754    60618.754   -447.45257   -447.45257 
Loop time of 21.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.024 ns/day, 5.964 hours/ns, 46.577 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.999     | 20.999     | 20.999     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059265   | 0.059265   | 0.059265   |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39196    | 0.39196    | 0.39196    |   0.0 |  1.83
Other   |            | 0.01981    |            |       |  0.09

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:  405012 ave 405012 max 405012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405012
Ave neighs/atom = 101.253
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 = 273.210628306747, Press = 0.485240043584912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22793.435   -22793.435   -22933.087   -22933.087    270.16594    270.16594    60618.754    60618.754   -447.45257   -447.45257 
   24000    -22793.91    -22793.91   -22935.341   -22935.341    273.60655    273.60655    60654.444    60654.444   -2230.4393   -2230.4393 
Loop time of 21.1217 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.091 ns/day, 5.867 hours/ns, 47.345 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.541     | 20.541     | 20.541     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059127   | 0.059127   | 0.059127   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48128    | 0.48128    | 0.48128    |   0.0 |  2.28
Other   |            | 0.03986    |            |       |  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:  405056 ave 405056 max 405056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405056
Ave neighs/atom = 101.264
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 = 273.230783524621, Press = -2.19750079033785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -22793.91    -22793.91   -22935.341   -22935.341    273.60655    273.60655    60654.444    60654.444   -2230.4393   -2230.4393 
   25000   -22798.126   -22798.126   -22939.613   -22939.613    273.71666    273.71666    60539.033    60539.033    2637.9379    2637.9379 
Loop time of 21.1968 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.076 ns/day, 5.888 hours/ns, 47.177 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.505     | 20.505     | 20.505     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099322   | 0.099322   | 0.099322   |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.55219    | 0.55219    | 0.55219    |   0.0 |  2.61
Other   |            | 0.03983    |            |       |  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:  403836 ave 403836 max 403836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403836
Ave neighs/atom = 100.959
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 = 273.20976009005, Press = -1.22488173605836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22798.126   -22798.126   -22939.613   -22939.613    273.71666    273.71666    60539.033    60539.033    2637.9379    2637.9379 
   26000   -22793.015   -22793.015   -22937.205   -22937.205    278.94687    278.94687    60586.601    60586.601    731.84983    731.84983 
Loop time of 21.3606 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.045 ns/day, 5.933 hours/ns, 46.815 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.68      | 20.68      | 20.68      |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099441   | 0.099441   | 0.099441   |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52151    | 0.52151    | 0.52151    |   0.0 |  2.44
Other   |            | 0.05965    |            |       |  0.28

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:  406474 ave 406474 max 406474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406474
Ave neighs/atom = 101.618
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 = 273.152622323967, Press = 0.589107811389951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22793.015   -22793.015   -22937.205   -22937.205    278.94687    278.94687    60586.601    60586.601    731.84983    731.84983 
   27000   -22800.088   -22800.088   -22938.406   -22938.406    267.58705    267.58705    60611.901    60611.901   -687.04623   -687.04623 
Loop time of 20.7692 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.160 ns/day, 5.769 hours/ns, 48.148 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.163     | 20.163     | 20.163     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099124   | 0.099124   | 0.099124   |   0.0 |  0.48
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.4477     | 0.4477     | 0.4477     |   0.0 |  2.16
Other   |            | 0.05964    |            |       |  0.29

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:  405668 ave 405668 max 405668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405668
Ave neighs/atom = 101.417
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 = 273.119311195305, Press = -0.331448903045797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22800.088   -22800.088   -22938.406   -22938.406    267.58705    267.58705    60611.901    60611.901   -687.04623   -687.04623 
   28000   -22793.382   -22793.382   -22934.878   -22934.878     273.7338     273.7338    60618.584    60618.584   -526.31909   -526.31909 
Loop time of 19.8682 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.349 ns/day, 5.519 hours/ns, 50.332 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.347     | 19.347     | 19.347     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13938    | 0.13938    | 0.13938    |   0.0 |  0.70
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34199    | 0.34199    | 0.34199    |   0.0 |  1.72
Other   |            | 0.03966    |            |       |  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:  404626 ave 404626 max 404626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404626
Ave neighs/atom = 101.156
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 = 273.07540670977, Press = -1.21096100884591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22793.382   -22793.382   -22934.878   -22934.878     273.7338     273.7338    60618.584    60618.584   -526.31909   -526.31909 
   29000    -22799.42    -22799.42   -22938.082   -22938.082    268.25042    268.25042    60571.822    60571.822    1349.2467    1349.2467 
Loop time of 19.3628 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.462 ns/day, 5.379 hours/ns, 51.645 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.982     | 18.982     | 18.982     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059207   | 0.059207   | 0.059207   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30204    | 0.30204    | 0.30204    |   0.0 |  1.56
Other   |            | 0.01944    |            |       |  0.10

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:  404510 ave 404510 max 404510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404510
Ave neighs/atom = 101.127
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 = 273.032619187551, Press = -0.336485623134547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -22799.42    -22799.42   -22938.082   -22938.082    268.25042    268.25042    60571.822    60571.822    1349.2467    1349.2467 
   30000   -22791.878   -22791.878   -22934.243   -22934.243    275.41469    275.41469    60616.182    60616.182   -320.51134   -320.51134 
Loop time of 20.1381 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.290 ns/day, 5.594 hours/ns, 49.657 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.657     | 19.657     | 19.657     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079125   | 0.079125   | 0.079125   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34213    | 0.34213    | 0.34213    |   0.0 |  1.70
Other   |            | 0.05976    |            |       |  0.30

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:  405174 ave 405174 max 405174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405174
Ave neighs/atom = 101.293
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 = 273.013357836542, Press = 1.1476507377302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22791.878   -22791.878   -22934.243   -22934.243    275.41469    275.41469    60616.182    60616.182   -320.51134   -320.51134 
   31000   -22793.494   -22793.494   -22935.331   -22935.331    274.39308    274.39308    60632.381    60632.381   -1182.0526   -1182.0526 
Loop time of 18.5699 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.653 ns/day, 5.158 hours/ns, 53.850 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.037     | 18.037     | 18.037     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071494   | 0.071494   | 0.071494   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38144    | 0.38144    | 0.38144    |   0.0 |  2.05
Other   |            | 0.07961    |            |       |  0.43

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:  404684 ave 404684 max 404684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404684
Ave neighs/atom = 101.171
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 = 272.983570333812, Press = -0.615464137866575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22793.494   -22793.494   -22935.331   -22935.331    274.39308    274.39308    60632.381    60632.381   -1182.0526   -1182.0526 
   32000   -22798.633   -22798.633   -22938.338   -22938.338    270.26922    270.26922    60594.581    60594.581    271.97627    271.97627 
Loop time of 17.7625 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.864 ns/day, 4.934 hours/ns, 56.298 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    | 17.342     | 17.342     | 17.342     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079436   | 0.079436   | 0.079436   |   0.0 |  0.45
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.30147    | 0.30147    | 0.30147    |   0.0 |  1.70
Other   |            | 0.03979    |            |       |  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:  404378 ave 404378 max 404378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404378
Ave neighs/atom = 101.094
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 = 273.009547265882, Press = -0.634067331335548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22798.633   -22798.633   -22938.338   -22938.338    270.26922    270.26922    60594.581    60594.581    271.97627    271.97627 
   33000   -22790.727   -22790.727   -22932.853   -22932.853    274.95317    274.95317    60598.818    60598.818    642.67864    642.67864 
Loop time of 17.5389 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.926 ns/day, 4.872 hours/ns, 57.016 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.043     | 17.043     | 17.043     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040082   | 0.040082   | 0.040082   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41858    | 0.41858    | 0.41858    |   0.0 |  2.39
Other   |            | 0.03755    |            |       |  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:  404450 ave 404450 max 404450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404450
Ave neighs/atom = 101.112
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
60605.3812559725

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0