# 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 3.975674146413804*${_u_distance}
variable latticeconst_converted equal 3.975674146413804*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.9756741464138
Lattice spacing in x,y,z = 3.97567 3.97567 3.97567
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.7567 39.7567 39.7567)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000364065 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_OBrienBarrPrice_2018_PtAu__MO_946831081299_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 62839.4455989402    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*1*${_u_distance})
variable      V0_metal equal 62839.4455989402/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 62839.4455989402*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 62839.4455989402 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 = 7.75
  ghost atom cutoff = 7.75
  binsize = 3.875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -21882.988   -21882.988   -22024.183   -22024.183       273.15       273.15    62839.446    62839.446    2399.9405    2399.9405 
    1000   -21734.621   -21734.621   -21878.297   -21878.297    277.95224    277.95224    63234.196    63234.196    3483.7614    3483.7614 
Loop time of 24.6595 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.504 ns/day, 6.850 hours/ns, 40.552 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.931     | 23.931     | 23.931     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19032    | 0.19032    | 0.19032    |   0.0 |  0.77
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.4658     | 0.4658     | 0.4658     |   0.0 |  1.89
Other   |            | 0.07277    |            |       |  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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -21734.621   -21734.621   -21878.297   -21878.297    277.95224    277.95224    63234.196    63234.196    3483.7614    3483.7614 
    2000    -21748.93    -21748.93    -21889.09    -21889.09    271.14898    271.14898    63288.759    63288.759    782.81252    782.81252 
Loop time of 27.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.100 ns/day, 7.742 hours/ns, 35.881 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.261     | 27.261     | 27.261     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13004    | 0.13004    | 0.13004    |   0.0 |  0.47
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.39913    | 0.39913    | 0.39913    |   0.0 |  1.43
Other   |            | 0.07969    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  536180 ave 536180 max 536180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536180
Ave neighs/atom = 134.045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -21748.93    -21748.93    -21889.09    -21889.09    271.14898    271.14898    63288.759    63288.759    782.81252    782.81252 
    3000   -21737.644   -21737.644   -21880.716   -21880.716    276.78355    276.78355    63337.661    63337.661    46.235629    46.235629 
Loop time of 29.2561 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.953 ns/day, 8.127 hours/ns, 34.181 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    | 28.542     | 28.542     | 28.542     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13983    | 0.13983    | 0.13983    |   0.0 |  0.48
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.51409    | 0.51409    | 0.51409    |   0.0 |  1.76
Other   |            | 0.05976    |            |       |  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:  536164 ave 536164 max 536164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536164
Ave neighs/atom = 134.041
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -21737.644   -21737.644   -21880.716   -21880.716    276.78355    276.78355    63337.661    63337.661    46.235629    46.235629 
    4000   -21743.678   -21743.678   -21887.879   -21887.879    278.96537    278.96537    63293.454    63293.454    1013.9105    1013.9105 
Loop time of 28.055 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.080 ns/day, 7.793 hours/ns, 35.644 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.544     | 27.544     | 27.544     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11131    | 0.11131    | 0.11131    |   0.0 |  0.40
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37949    | 0.37949    | 0.37949    |   0.0 |  1.35
Other   |            | 0.01972    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  536104 ave 536104 max 536104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536104
Ave neighs/atom = 134.026
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -21743.678   -21743.678   -21887.879   -21887.879    278.96537    278.96537    63293.454    63293.454    1013.9105    1013.9105 
    5000   -21739.558   -21739.558   -21883.776   -21883.776     278.9981     278.9981    63300.566    63300.566    966.14678    966.14678 
Loop time of 28.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.044 ns/day, 7.884 hours/ns, 35.232 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    | 27.763     | 27.763     | 27.763     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15947    | 0.15947    | 0.15947    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37895    | 0.37895    | 0.37895    |   0.0 |  1.34
Other   |            | 0.08137    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  536056 ave 536056 max 536056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536056
Ave neighs/atom = 134.014
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 = 280.83832158436, Press = -60.445883739333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21739.558   -21739.558   -21883.776   -21883.776     278.9981     278.9981    63300.566    63300.566    966.14678    966.14678 
    6000   -21744.564   -21744.564   -21885.355   -21885.355    272.37081    272.37081    63326.434    63326.434   -162.81227   -162.81227 
Loop time of 28.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.054 ns/day, 7.859 hours/ns, 35.347 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.798     | 27.798     | 27.798     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039699   | 0.039699   | 0.039699   |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39317    | 0.39317    | 0.39317    |   0.0 |  1.39
Other   |            | 0.05962    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  536036 ave 536036 max 536036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536036
Ave neighs/atom = 134.009
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 = 274.079505951605, Press = -27.251280884777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -21744.564   -21744.564   -21885.355   -21885.355    272.37081    272.37081    63326.434    63326.434   -162.81227   -162.81227 
    7000   -21744.033   -21744.033   -21885.345   -21885.345    273.37869    273.37869    63311.976    63311.976    371.19204    371.19204 
Loop time of 28.8813 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.023 hours/ns, 34.624 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.356     | 28.356     | 28.356     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12081    | 0.12081    | 0.12081    |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32489    | 0.32489    | 0.32489    |   0.0 |  1.12
Other   |            | 0.07992    |            |       |  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:  536088 ave 536088 max 536088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536088
Ave neighs/atom = 134.022
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 = 273.273179479776, Press = -2.6402171189936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -21744.033   -21744.033   -21885.345   -21885.345    273.37869    273.37869    63311.976    63311.976    371.19204    371.19204 
    8000   -21746.748   -21746.748   -21886.895   -21886.895    271.12288    271.12288    63320.765    63320.765   -251.06187   -251.06187 
Loop time of 28.5296 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.028 ns/day, 7.925 hours/ns, 35.051 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.044     | 28.044     | 28.044     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1106     | 0.1106     | 0.1106     |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31511    | 0.31511    | 0.31511    |   0.0 |  1.10
Other   |            | 0.05978    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  536144 ave 536144 max 536144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536144
Ave neighs/atom = 134.036
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 = 273.412564393123, Press = -0.413613366960669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -21746.748   -21746.748   -21886.895   -21886.895    271.12288    271.12288    63320.765    63320.765   -251.06187   -251.06187 
    9000   -21743.263   -21743.263   -21882.859   -21882.859    270.05919    270.05919    63327.852    63327.852   -122.38487   -122.38487 
Loop time of 27.7901 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.109 ns/day, 7.719 hours/ns, 35.984 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.267     | 27.267     | 27.267     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080175   | 0.080175   | 0.080175   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.384      | 0.384      | 0.384      |   0.0 |  1.38
Other   |            | 0.05881    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  536050 ave 536050 max 536050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536050
Ave neighs/atom = 134.012
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 = 273.016203734037, Press = -9.46417736779822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -21743.263   -21743.263   -21882.859   -21882.859    270.05919    270.05919    63327.852    63327.852   -122.38487   -122.38487 
   10000   -21745.356   -21745.356   -21882.687   -21882.687      265.677      265.677    63300.568    63300.568    835.34874    835.34874 
Loop time of 27.3656 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.157 ns/day, 7.602 hours/ns, 36.542 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.65      | 26.65      | 26.65      |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17031    | 0.17031    | 0.17031    |   0.0 |  0.62
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.43484    | 0.43484    | 0.43484    |   0.0 |  1.59
Other   |            | 0.11       |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535994 ave 535994 max 535994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535994
Ave neighs/atom = 133.999
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 = 273.054887697385, Press = -6.71386145644786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -21745.356   -21745.356   -21882.687   -21882.687      265.677      265.677    63300.568    63300.568    835.34874    835.34874 
   11000   -21740.735   -21740.735   -21883.844   -21883.844    276.85566    276.85566    63338.528    63338.528   -599.08866   -599.08866 
Loop time of 26.5308 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.257 ns/day, 7.370 hours/ns, 37.692 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.019     | 26.019     | 26.019     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090227   | 0.090227   | 0.090227   |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38169    | 0.38169    | 0.38169    |   0.0 |  1.44
Other   |            | 0.03963    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536084 ave 536084 max 536084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536084
Ave neighs/atom = 134.021
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 = 273.065481094185, Press = -7.8648107190809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21740.735   -21740.735   -21883.844   -21883.844    276.85566    276.85566    63338.528    63338.528   -599.08866   -599.08866 
   12000   -21747.012   -21747.012   -21886.558   -21886.558    269.96177    269.96177    63341.769    63341.769    -1021.652    -1021.652 
Loop time of 26.3921 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.274 ns/day, 7.331 hours/ns, 37.890 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    | 25.899     | 25.899     | 25.899     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10004    | 0.10004    | 0.10004    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35283    | 0.35283    | 0.35283    |   0.0 |  1.34
Other   |            | 0.03971    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  535980 ave 535980 max 535980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535980
Ave neighs/atom = 133.995
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 = 273.124524820468, Press = 0.661390501890725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -21747.012   -21747.012   -21886.558   -21886.558    269.96177    269.96177    63341.769    63341.769    -1021.652    -1021.652 
   13000   -21746.727   -21746.727   -21890.504   -21890.504    278.14662    278.14662    63294.035    63294.035    539.01847    539.01847 
Loop time of 25.6748 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.365 ns/day, 7.132 hours/ns, 38.949 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.173     | 25.173     | 25.173     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079483   | 0.079483   | 0.079483   |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38307    | 0.38307    | 0.38307    |   0.0 |  1.49
Other   |            | 0.03961    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536084 ave 536084 max 536084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536084
Ave neighs/atom = 134.021
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 = 273.046823867827, Press = 3.18962975814552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21746.727   -21746.727   -21890.504   -21890.504    278.14662    278.14662    63294.035    63294.035    539.01847    539.01847 
   14000   -21738.868   -21738.868   -21883.135   -21883.135    279.09519    279.09519    63271.885    63271.885     2085.411     2085.411 
Loop time of 24.1772 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.574 ns/day, 6.716 hours/ns, 41.361 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    | 23.744     | 23.744     | 23.744     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10023    | 0.10023    | 0.10023    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29349    | 0.29349    | 0.29349    |   0.0 |  1.21
Other   |            | 0.03974    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  536114 ave 536114 max 536114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536114
Ave neighs/atom = 134.029
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 = 273.082646272169, Press = 4.05354788134541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -21738.868   -21738.868   -21883.135   -21883.135    279.09519    279.09519    63271.885    63271.885     2085.411     2085.411 
   15000   -21741.979   -21741.979   -21884.428   -21884.428    275.57726    275.57726    63325.737    63325.737   -99.287641   -99.287641 
Loop time of 23.9385 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.609 ns/day, 6.650 hours/ns, 41.774 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.525     | 23.525     | 23.525     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039568   | 0.039568   | 0.039568   |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33461    | 0.33461    | 0.33461    |   0.0 |  1.40
Other   |            | 0.03968    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536046 ave 536046 max 536046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536046
Ave neighs/atom = 134.012
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 = 273.178639038735, Press = -4.71874972416322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -21741.979   -21741.979   -21884.428   -21884.428    275.57726    275.57726    63325.737    63325.737   -99.287641   -99.287641 
   16000   -21745.999   -21745.999    -21885.19    -21885.19    269.27384    269.27384    63320.002    63320.002   -77.887032   -77.887032 
Loop time of 23.7029 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.645 ns/day, 6.584 hours/ns, 42.189 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.257     | 23.257     | 23.257     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040159   | 0.040159   | 0.040159   |   0.0 |  0.17
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38559    | 0.38559    | 0.38559    |   0.0 |  1.63
Other   |            | 0.01993    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  536056 ave 536056 max 536056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536056
Ave neighs/atom = 134.014
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 = 273.17745144725, Press = -2.49745623740359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -21745.999   -21745.999    -21885.19    -21885.19    269.27384    269.27384    63320.002    63320.002   -77.887032   -77.887032 
   17000   -21740.597   -21740.597   -21882.256   -21882.256    274.04882    274.04882    63335.778    63335.778   -376.38481   -376.38481 
Loop time of 24.5016 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.526 ns/day, 6.806 hours/ns, 40.814 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.998     | 23.998     | 23.998     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080061   | 0.080061   | 0.080061   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38405    | 0.38405    | 0.38405    |   0.0 |  1.57
Other   |            | 0.03964    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  536026 ave 536026 max 536026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536026
Ave neighs/atom = 134.006
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 = 273.261336023593, Press = -1.16031412452017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -21740.597   -21740.597   -21882.256   -21882.256    274.04882    274.04882    63335.778    63335.778   -376.38481   -376.38481 
   18000   -21745.339   -21745.339    -21882.27    -21882.27    264.90224    264.90224    63320.826    63320.826    117.31047    117.31047 
Loop time of 23.9107 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.613 ns/day, 6.642 hours/ns, 41.822 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.376     | 23.376     | 23.376     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060184   | 0.060184   | 0.060184   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4248     | 0.4248     | 0.4248     |   0.0 |  1.78
Other   |            | 0.05       |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536038 ave 536038 max 536038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536038
Ave neighs/atom = 134.01
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 = 273.251764277241, Press = -2.52123619403923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -21745.339   -21745.339    -21882.27    -21882.27    264.90224    264.90224    63320.826    63320.826    117.31047    117.31047 
   19000   -21740.654   -21740.654   -21884.026   -21884.026    277.36304    277.36304    63284.843    63284.843    1527.4807    1527.4807 
Loop time of 24.5288 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.522 ns/day, 6.814 hours/ns, 40.768 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.051     | 24.051     | 24.051     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094151   | 0.094151   | 0.094151   |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3641     | 0.3641     | 0.3641     |   0.0 |  1.48
Other   |            | 0.01988    |            |       |  0.08

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:  536054 ave 536054 max 536054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536054
Ave neighs/atom = 134.013
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 = 273.279538717329, Press = -1.3859620614435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -21740.654   -21740.654   -21884.026   -21884.026    277.36304    277.36304    63284.843    63284.843    1527.4807    1527.4807 
   20000   -21746.042   -21746.042   -21885.247   -21885.247    269.30057    269.30057    63290.367    63290.367    1101.8661    1101.8661 
Loop time of 24.1417 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.579 ns/day, 6.706 hours/ns, 41.422 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.727     | 23.727     | 23.727     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060179   | 0.060179   | 0.060179   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30487    | 0.30487    | 0.30487    |   0.0 |  1.26
Other   |            | 0.04999    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  536088 ave 536088 max 536088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536088
Ave neighs/atom = 134.022
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 = 273.223528878266, Press = -3.69892728155308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -21746.042   -21746.042   -21885.247   -21885.247    269.30057    269.30057    63290.367    63290.367    1101.8661    1101.8661 
   21000    -21741.08    -21741.08   -21883.176   -21883.176    274.89454    274.89454    63365.155    63365.155   -1484.8156   -1484.8156 
Loop time of 23.7174 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.643 ns/day, 6.588 hours/ns, 42.163 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.153     | 23.153     | 23.153     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040038   | 0.040038   | 0.040038   |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46456    | 0.46456    | 0.46456    |   0.0 |  1.96
Other   |            | 0.05972    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  536112 ave 536112 max 536112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536112
Ave neighs/atom = 134.028
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 = 273.196145682009, Press = -2.53444446052938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -21741.08    -21741.08   -21883.176   -21883.176    274.89454    274.89454    63365.155    63365.155   -1484.8156   -1484.8156 
   22000   -21745.848   -21745.848   -21883.911   -21883.911    267.09326    267.09326    63358.717    63358.717   -1294.4117   -1294.4117 
Loop time of 22.7333 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.801 ns/day, 6.315 hours/ns, 43.988 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.228     | 22.228     | 22.228     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10031    | 0.10031    | 0.10031    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36518    | 0.36518    | 0.36518    |   0.0 |  1.61
Other   |            | 0.03994    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  535844 ave 535844 max 535844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535844
Ave neighs/atom = 133.961
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 = 273.247531988296, Press = -1.29657238535069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -21745.848   -21745.848   -21883.911   -21883.911    267.09326    267.09326    63358.717    63358.717   -1294.4117   -1294.4117 
   23000   -21743.797   -21743.797   -21884.109   -21884.109    271.44388    271.44388    63309.456    63309.456    541.91847    541.91847 
Loop time of 21.8723 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.950 ns/day, 6.076 hours/ns, 45.720 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.528     | 21.528     | 21.528     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040622   | 0.040622   | 0.040622   |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26411    | 0.26411    | 0.26411    |   0.0 |  1.21
Other   |            | 0.03978    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  536012 ave 536012 max 536012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536012
Ave neighs/atom = 134.003
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 = 273.266836471505, Press = -1.38467174706759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -21743.797   -21743.797   -21884.109   -21884.109    271.44388    271.44388    63309.456    63309.456    541.91847    541.91847 
   24000   -21746.578   -21746.578   -21886.091   -21886.091    269.89629    269.89629    63302.539    63302.539    680.48562    680.48562 
Loop time of 21.0245 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.110 ns/day, 5.840 hours/ns, 47.564 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.601     | 20.601     | 20.601     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079969   | 0.079969   | 0.079969   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30347    | 0.30347    | 0.30347    |   0.0 |  1.44
Other   |            | 0.03992    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  536110 ave 536110 max 536110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536110
Ave neighs/atom = 134.028
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 = 273.234075747613, Press = -1.16755825638291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -21746.578   -21746.578   -21886.091   -21886.091    269.89629    269.89629    63302.539    63302.539    680.48562    680.48562 
   25000   -21737.381   -21737.381   -21883.383   -21883.383    282.45215    282.45215    63289.039    63289.039    1457.4463    1457.4463 
Loop time of 20.1569 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.286 ns/day, 5.599 hours/ns, 49.611 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.795     | 19.795     | 19.795     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079895   | 0.079895   | 0.079895   |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26258    | 0.26258    | 0.26258    |   0.0 |  1.30
Other   |            | 0.01991    |            |       |  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:  536070 ave 536070 max 536070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536070
Ave neighs/atom = 134.018
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 = 273.314315335327, Press = -1.65086747147956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -21737.381   -21737.381   -21883.383   -21883.383    282.45215    282.45215    63289.039    63289.039    1457.4463    1457.4463 
   26000   -21745.502   -21745.502   -21885.863   -21885.863    271.53909    271.53909    63340.026    63340.026   -742.25633   -742.25633 
Loop time of 21.5009 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.018 ns/day, 5.972 hours/ns, 46.510 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.035     | 21.035     | 21.035     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12047    | 0.12047    | 0.12047    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30498    | 0.30498    | 0.30498    |   0.0 |  1.42
Other   |            | 0.04027    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536078 ave 536078 max 536078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536078
Ave neighs/atom = 134.019
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 = 273.308495215474, Press = -2.94959815805597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -21745.502   -21745.502   -21885.863   -21885.863    271.53909    271.53909    63340.026    63340.026   -742.25633   -742.25633 
   27000   -21742.292   -21742.292   -21884.897   -21884.897    275.87869    275.87869    63392.228    63392.228   -2634.8334   -2634.8334 
Loop time of 20.1999 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.277 ns/day, 5.611 hours/ns, 49.505 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    | 19.607     | 19.607     | 19.607     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1304     | 0.1304     | 0.1304     |   0.0 |  0.65
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.38314    | 0.38314    | 0.38314    |   0.0 |  1.90
Other   |            | 0.07886    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  536030 ave 536030 max 536030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536030
Ave neighs/atom = 134.007
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 = 273.273795781074, Press = -2.49482890753509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -21742.292   -21742.292   -21884.897   -21884.897    275.87869    275.87869    63392.228    63392.228   -2634.8334   -2634.8334 
   28000   -21744.211   -21744.211   -21886.054   -21886.054    274.40611    274.40611     63340.24     63340.24   -713.43866   -713.43866 
Loop time of 20.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.187 ns/day, 5.732 hours/ns, 48.457 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.3       | 20.3       | 20.3       |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039377   | 0.039377   | 0.039377   |   0.0 |  0.19
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.27765    | 0.27765    | 0.27765    |   0.0 |  1.35
Other   |            | 0.01987    |            |       |  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:  535986 ave 535986 max 535986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535986
Ave neighs/atom = 133.996
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 = 273.256777144616, Press = -1.01960172454794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -21744.211   -21744.211   -21886.054   -21886.054    274.40611    274.40611     63340.24     63340.24   -713.43866   -713.43866 
   29000   -21743.109   -21743.109   -21886.239   -21886.239    276.89509    276.89509    63309.963    63309.963    323.93278    323.93278 
Loop time of 17.8011 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.854 ns/day, 4.945 hours/ns, 56.176 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.428     | 17.428     | 17.428     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08018    | 0.08018    | 0.08018    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25337    | 0.25337    | 0.25337    |   0.0 |  1.42
Other   |            | 0.03981    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536068 ave 536068 max 536068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536068
Ave neighs/atom = 134.017
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 = 273.182388489191, Press = -0.978316055382222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -21743.109   -21743.109   -21886.239   -21886.239    276.89509    276.89509    63309.963    63309.963    323.93278    323.93278 
   30000    -21744.94    -21744.94   -21887.642   -21887.642    276.06602    276.06602    63289.908    63289.908    1038.8002    1038.8002 
Loop time of 18.9887 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.550 ns/day, 5.275 hours/ns, 52.663 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.564     | 18.564     | 18.564     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080794   | 0.080794   | 0.080794   |   0.0 |  0.43
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.32359    | 0.32359    | 0.32359    |   0.0 |  1.70
Other   |            | 0.0201     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536076 ave 536076 max 536076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536076
Ave neighs/atom = 134.019
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 = 273.180970630436, Press = -0.763078392802115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -21744.94    -21744.94   -21887.642   -21887.642    276.06602    276.06602    63289.908    63289.908    1038.8002    1038.8002 
   31000   -21743.142   -21743.142   -21883.607   -21883.607    271.73797    271.73797     63306.05     63306.05    657.53708    657.53708 
Loop time of 16.8277 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.134 ns/day, 4.674 hours/ns, 59.426 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.524     | 16.524     | 16.524     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040552   | 0.040552   | 0.040552   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24345    | 0.24345    | 0.24345    |   0.0 |  1.45
Other   |            | 0.02002    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  536044 ave 536044 max 536044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536044
Ave neighs/atom = 134.011
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 = 273.092766671057, Press = -0.580403717791385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -21743.142   -21743.142   -21883.607   -21883.607    271.73797    271.73797     63306.05     63306.05    657.53708    657.53708 
   32000   -21745.227   -21745.227   -21886.306   -21886.306    272.92677    272.92677    63313.812    63313.812    150.62192    150.62192 
Loop time of 21.6682 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.987 ns/day, 6.019 hours/ns, 46.151 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.19      | 21.19      | 21.19      |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10055    | 0.10055    | 0.10055    |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35774    | 0.35774    | 0.35774    |   0.0 |  1.65
Other   |            | 0.02005    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  535996 ave 535996 max 535996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535996
Ave neighs/atom = 133.999
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 = 273.097359724418, Press = -1.44296782702751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -21745.227   -21745.227   -21886.306   -21886.306    272.92677    272.92677    63313.812    63313.812    150.62192    150.62192 
   33000    -21740.21    -21740.21   -21883.391   -21883.391    276.99309    276.99309     63333.31     63333.31   -255.98137   -255.98137 
Loop time of 21.8841 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.948 ns/day, 6.079 hours/ns, 45.695 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.449     | 21.449     | 21.449     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060222   | 0.060222   | 0.060222   |   0.0 |  0.28
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.31437    | 0.31437    | 0.31437    |   0.0 |  1.44
Other   |            | 0.06004    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  536052 ave 536052 max 536052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536052
Ave neighs/atom = 134.013
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 = 273.167540828433, Press = -0.230624988308766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -21740.21    -21740.21   -21883.391   -21883.391    276.99309    276.99309     63333.31     63333.31   -255.98137   -255.98137 
   34000   -21742.903   -21742.903   -21884.709   -21884.709    274.33467    274.33467    63329.359    63329.359   -263.36135   -263.36135 
Loop time of 17.1394 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.041 ns/day, 4.761 hours/ns, 58.345 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.752     | 16.752     | 16.752     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061103   | 0.061103   | 0.061103   |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30661    | 0.30661    | 0.30661    |   0.0 |  1.79
Other   |            | 0.02013    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  536044 ave 536044 max 536044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536044
Ave neighs/atom = 134.011
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 = 273.147835440707, Press = -0.619027803072074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -21742.903   -21742.903   -21884.709   -21884.709    274.33467    274.33467    63329.359    63329.359   -263.36135   -263.36135 
   35000     -21745.2     -21745.2   -21885.247   -21885.247    270.93161    270.93161    63337.563    63337.563   -640.15522   -640.15522 
Loop time of 20.7279 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.168 ns/day, 5.758 hours/ns, 48.244 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.323     | 20.323     | 20.323     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099996   | 0.099996   | 0.099996   |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2845     | 0.2845     | 0.2845     |   0.0 |  1.37
Other   |            | 0.02011    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536024 ave 536024 max 536024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536024
Ave neighs/atom = 134.006
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 = 273.175697279747, Press = -0.429755365520177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000     -21745.2     -21745.2   -21885.247   -21885.247    270.93161    270.93161    63337.563    63337.563   -640.15522   -640.15522 
   36000   -21742.162   -21742.162   -21880.791   -21880.791    268.18737    268.18737    63360.592    63360.592   -1301.7546   -1301.7546 
Loop time of 19.8556 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.351 ns/day, 5.515 hours/ns, 50.364 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.419     | 19.419     | 19.419     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080268   | 0.080268   | 0.080268   |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31641    | 0.31641    | 0.31641    |   0.0 |  1.59
Other   |            | 0.04015    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536016 ave 536016 max 536016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536016
Ave neighs/atom = 134.004
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 = 273.208887553658, Press = -0.357381691781805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -21742.162   -21742.162   -21880.791   -21880.791    268.18737    268.18737    63360.592    63360.592   -1301.7546   -1301.7546 
   37000   -21746.098   -21746.098   -21885.394   -21885.394    269.47588    269.47588    63284.224    63284.224    1366.2872    1366.2872 
Loop time of 20.428 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.229 ns/day, 5.674 hours/ns, 48.952 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.02      | 20.02      | 20.02      |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060624   | 0.060624   | 0.060624   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30676    | 0.30676    | 0.30676    |   0.0 |  1.50
Other   |            | 0.04023    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  535882 ave 535882 max 535882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535882
Ave neighs/atom = 133.97
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
63322.7342395429

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0