# 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 = 0.000350237 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -22907.791   -22907.791       -23080       -23080       333.15       333.15    60236.289    60236.289    3053.6962    3053.6962 
    1000   -22717.999   -22717.999   -22894.433   -22894.433     341.3244     341.3244    60574.659    60574.659    5925.6926    5925.6926 
Loop time of 18.9799 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.552 ns/day, 5.272 hours/ns, 52.687 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.403     | 18.403     | 18.403     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12815    | 0.12815    | 0.12815    |   0.0 |  0.68
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.42723    | 0.42723    | 0.42723    |   0.0 |  2.25
Other   |            | 0.02133    |            |       |  0.11

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   -22717.999   -22717.999   -22894.433   -22894.433     341.3244     341.3244    60574.659    60574.659    5925.6926    5925.6926 
    2000   -22729.681   -22729.681   -22905.942   -22905.942    340.98901    340.98901    60713.353    60713.353   -1258.9243   -1258.9243 
Loop time of 21.8353 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.957 ns/day, 6.065 hours/ns, 45.797 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.314     | 21.314     | 21.314     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11018    | 0.11018    | 0.11018    |   0.0 |  0.50
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36546    | 0.36546    | 0.36546    |   0.0 |  1.67
Other   |            | 0.0453     |            |       |  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:  409854 ave 409854 max 409854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409854
Ave neighs/atom = 102.463
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   -22729.681   -22729.681   -22905.942   -22905.942    340.98901    340.98901    60713.353    60713.353   -1258.9243   -1258.9243 
    3000   -22730.792   -22730.792   -22900.409   -22900.409    328.13687    328.13687    60686.325    60686.325    340.68382    340.68382 
Loop time of 22.1877 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.894 ns/day, 6.163 hours/ns, 45.070 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.562     | 21.562     | 21.562     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13947    | 0.13947    | 0.13947    |   0.0 |  0.63
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.44656    | 0.44656    | 0.44656    |   0.0 |  2.01
Other   |            | 0.0396     |            |       |  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:  404994 ave 404994 max 404994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404994
Ave neighs/atom = 101.249
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   -22730.792   -22730.792   -22900.409   -22900.409    328.13687    328.13687    60686.325    60686.325    340.68382    340.68382 
    4000   -22724.657   -22724.657   -22904.377   -22904.377    347.68067    347.68067    60650.673    60650.673    1760.7195    1760.7195 
Loop time of 22.8859 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.775 ns/day, 6.357 hours/ns, 43.695 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    | 22.17      | 22.17      | 22.17      |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1197     | 0.1197     | 0.1197     |   0.0 |  0.52
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.5559     | 0.5559     | 0.5559     |   0.0 |  2.43
Other   |            | 0.03976    |            |       |  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:  406398 ave 406398 max 406398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406398
Ave neighs/atom = 101.6
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   -22724.657   -22724.657   -22904.377   -22904.377    347.68067    347.68067    60650.673    60650.673    1760.7195    1760.7195 
    5000   -22732.825   -22732.825   -22906.927   -22906.927    336.81328    336.81328    60681.303    60681.303    66.150041    66.150041 
Loop time of 23.6703 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.650 ns/day, 6.575 hours/ns, 42.247 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.974     | 22.974     | 22.974     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099357   | 0.099357   | 0.099357   |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.55711    | 0.55711    | 0.55711    |   0.0 |  2.35
Other   |            | 0.03972    |            |       |  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:  406874 ave 406874 max 406874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406874
Ave neighs/atom = 101.719
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 341.202021053219, Press = -32.8478884679133
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   -22732.825   -22732.825   -22906.927   -22906.927    336.81328    336.81328    60681.303    60681.303    66.150041    66.150041 
    6000   -22723.844   -22723.844   -22901.026   -22901.026    342.77009    342.77009    60680.976    60680.976     759.9477     759.9477 
Loop time of 22.1076 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.908 ns/day, 6.141 hours/ns, 45.233 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    | 21.532     | 21.532     | 21.532     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13929    | 0.13929    | 0.13929    |   0.0 |  0.63
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.41662    | 0.41662    | 0.41662    |   0.0 |  1.88
Other   |            | 0.01968    |            |       |  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:  405664 ave 405664 max 405664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405664
Ave neighs/atom = 101.416
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 = 333.692935885423, Press = 43.0218717200307
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   -22723.844   -22723.844   -22901.026   -22901.026    342.77009    342.77009    60680.976    60680.976     759.9477     759.9477 
    7000   -22734.417   -22734.417   -22905.391   -22905.391    330.76014    330.76014    60726.666    60726.666   -1934.2955   -1934.2955 
Loop time of 23.0607 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.747 ns/day, 6.406 hours/ns, 43.364 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    | 22.309     | 22.309     | 22.309     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21187    | 0.21187    | 0.21187    |   0.0 |  0.92
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.46014    | 0.46014    | 0.46014    |   0.0 |  2.00
Other   |            | 0.07964    |            |       |  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:  406434 ave 406434 max 406434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406434
Ave neighs/atom = 101.609
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 = 333.426722428064, Press = 5.86797075081844
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   -22734.417   -22734.417   -22905.391   -22905.391    330.76014    330.76014    60726.666    60726.666   -1934.2955   -1934.2955 
    8000   -22730.005   -22730.005   -22899.667   -22899.667      328.222      328.222    60709.556    60709.556   -593.60322   -593.60322 
Loop time of 22.9164 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.770 ns/day, 6.366 hours/ns, 43.637 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    | 22.398     | 22.398     | 22.398     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099113   | 0.099113   | 0.099113   |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35985    | 0.35985    | 0.35985    |   0.0 |  1.57
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:  404454 ave 404454 max 404454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404454
Ave neighs/atom = 101.114
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.331275242788, Press = 4.7372425262303
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   -22730.005   -22730.005   -22899.667   -22899.667      328.222      328.222    60709.556    60709.556   -593.60322   -593.60322 
    9000   -22735.696   -22735.696   -22907.733   -22907.733    332.81651    332.81651    60695.284    60695.284   -740.84807   -740.84807 
Loop time of 22.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.785 ns/day, 6.340 hours/ns, 43.814 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    | 22.262     | 22.262     | 22.262     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12028    | 0.12028    | 0.12028    |   0.0 |  0.53
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.36164    | 0.36164    | 0.36164    |   0.0 |  1.58
Other   |            | 0.07983    |            |       |  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:  405766 ave 405766 max 405766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405766
Ave neighs/atom = 101.442
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 = 332.96335145068, Press = -1.62522293824756
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   -22735.696   -22735.696   -22907.733   -22907.733    332.81651    332.81651    60695.284    60695.284   -740.84807   -740.84807 
   10000   -22728.165   -22728.165   -22897.584   -22897.584    327.75103    327.75103    60693.699    60693.699    377.64965    377.64965 
Loop time of 22.9706 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.761 ns/day, 6.381 hours/ns, 43.534 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    | 22.236     | 22.236     | 22.236     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.193      | 0.193      | 0.193      |   0.0 |  0.84
Output  | 0.020122   | 0.020122   | 0.020122   |   0.0 |  0.09
Modify  | 0.46256    | 0.46256    | 0.46256    |   0.0 |  2.01
Other   |            | 0.05888    |            |       |  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:  405472 ave 405472 max 405472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405472
Ave neighs/atom = 101.368
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 = 332.745624579164, Press = 1.7595854301653
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   -22728.165   -22728.165   -22897.584   -22897.584    327.75103    327.75103    60693.699    60693.699    377.64965    377.64965 
   11000   -22734.596   -22734.596   -22905.583   -22905.583    330.78696    330.78696    60706.526    60706.526   -1078.3893   -1078.3893 
Loop time of 22.9521 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.764 ns/day, 6.376 hours/ns, 43.569 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    | 22.253     | 22.253     | 22.253     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15162    | 0.15162    | 0.15162    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50831    | 0.50831    | 0.50831    |   0.0 |  2.21
Other   |            | 0.0393     |            |       |  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:  406110 ave 406110 max 406110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406110
Ave neighs/atom = 101.528
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 = 332.900923511006, Press = 3.22011810254182
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   -22734.596   -22734.596   -22905.583   -22905.583    330.78696    330.78696    60706.526    60706.526   -1078.3893   -1078.3893 
   12000   -22730.567   -22730.567   -22903.097   -22903.097    333.77056    333.77056    60682.022    60682.022     403.3454     403.3454 
Loop time of 23.4815 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.679 ns/day, 6.523 hours/ns, 42.587 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.703     | 22.703     | 22.703     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099388   | 0.099388   | 0.099388   |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53946    | 0.53946    | 0.53946    |   0.0 |  2.30
Other   |            | 0.1397     |            |       |  0.60

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  405684 ave 405684 max 405684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405684
Ave neighs/atom = 101.421
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 = 332.62136049831, Press = 1.1294511635872
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   -22730.567   -22730.567   -22903.097   -22903.097    333.77056    333.77056    60682.022    60682.022     403.3454     403.3454 
   13000   -22730.288   -22730.288   -22900.242   -22900.242    328.78638    328.78638     60681.13     60681.13    605.95391    605.95391 
Loop time of 22.5992 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.823 ns/day, 6.278 hours/ns, 44.249 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    | 22.093     | 22.093     | 22.093     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1263     | 0.1263     | 0.1263     |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34038    | 0.34038    | 0.34038    |   0.0 |  1.51
Other   |            | 0.03963    |            |       |  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:  406112 ave 406112 max 406112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406112
Ave neighs/atom = 101.528
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 = 332.714914937693, Press = -6.10222969550215
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   -22730.288   -22730.288   -22900.242   -22900.242    328.78638    328.78638     60681.13     60681.13    605.95391    605.95391 
   14000   -22729.837   -22729.837   -22901.238   -22901.238    331.58713    331.58713     60689.64     60689.64    214.94948    214.94948 
Loop time of 22.3676 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.863 ns/day, 6.213 hours/ns, 44.708 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    | 21.895     | 21.895     | 21.895     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099454   | 0.099454   | 0.099454   |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33295    | 0.33295    | 0.33295    |   0.0 |  1.49
Other   |            | 0.03991    |            |       |  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:  406502 ave 406502 max 406502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406502
Ave neighs/atom = 101.626
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 = 332.932368523647, Press = 1.15567413112626
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   -22729.837   -22729.837   -22901.238   -22901.238    331.58713    331.58713     60689.64     60689.64    214.94948    214.94948 
   15000   -22733.539   -22733.539   -22904.104   -22904.104    329.96816    329.96816    60715.796    60715.796   -1285.0253   -1285.0253 
Loop time of 23.2414 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.718 ns/day, 6.456 hours/ns, 43.027 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    | 22.544     | 22.544     | 22.544     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059322   | 0.059322   | 0.059322   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.53865    | 0.53865    | 0.53865    |   0.0 |  2.32
Other   |            | 0.09961    |            |       |  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:  405896 ave 405896 max 405896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405896
Ave neighs/atom = 101.474
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 = 333.032361409629, Press = 5.67262926901323
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   -22733.539   -22733.539   -22904.104   -22904.104    329.96816    329.96816    60715.796    60715.796   -1285.0253   -1285.0253 
   16000   -22729.665   -22729.665    -22899.78    -22899.78    329.09973    329.09973    60691.287    60691.287    269.04745    269.04745 
Loop time of 22.9152 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.770 ns/day, 6.365 hours/ns, 43.639 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    | 22.347     | 22.347     | 22.347     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13918    | 0.13918    | 0.13918    |   0.0 |  0.61
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34994    | 0.34994    | 0.34994    |   0.0 |  1.53
Other   |            | 0.07949    |            |       |  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:  405396 ave 405396 max 405396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405396
Ave neighs/atom = 101.349
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 = 333.218189360365, Press = -0.650981457911126
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   -22729.665   -22729.665    -22899.78    -22899.78    329.09973    329.09973    60691.287    60691.287    269.04745    269.04745 
   17000   -22729.352   -22729.352   -22903.023   -22903.023    335.97754    335.97754    60735.961    60735.961   -1981.4638   -1981.4638 
Loop time of 23.6552 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.652 ns/day, 6.571 hours/ns, 42.274 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    | 22.877     | 22.877     | 22.877     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15917    | 0.15917    | 0.15917    |   0.0 |  0.67
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.55956    | 0.55956    | 0.55956    |   0.0 |  2.37
Other   |            | 0.05978    |            |       |  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:  406208 ave 406208 max 406208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406208
Ave neighs/atom = 101.552
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 = 333.209703964296, Press = 1.75205741832478
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   -22729.352   -22729.352   -22903.023   -22903.023    335.97754    335.97754    60735.961    60735.961   -1981.4638   -1981.4638 
   18000   -22735.944   -22735.944   -22906.089   -22906.089    329.15663    329.15663    60676.282    60676.282    343.87575    343.87575 
Loop time of 24.198 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.571 ns/day, 6.722 hours/ns, 41.326 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.517     | 23.517     | 23.517     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099511   | 0.099511   | 0.099511   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52159    | 0.52159    | 0.52159    |   0.0 |  2.16
Other   |            | 0.05984    |            |       |  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:  404594 ave 404594 max 404594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404594
Ave neighs/atom = 101.148
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 = 333.134093491591, Press = 2.68153717211008
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   -22735.944   -22735.944   -22906.089   -22906.089    329.15663    329.15663    60676.282    60676.282    343.87575    343.87575 
   19000   -22727.596   -22727.596   -22903.641   -22903.641    340.57105    340.57105    60736.718    60736.718   -2096.4323   -2096.4323 
Loop time of 23.8686 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.620 ns/day, 6.630 hours/ns, 41.896 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.138     | 23.138     | 23.138     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079298   | 0.079298   | 0.079298   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57154    | 0.57154    | 0.57154    |   0.0 |  2.39
Other   |            | 0.07989    |            |       |  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:  405834 ave 405834 max 405834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405834
Ave neighs/atom = 101.459
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 = 333.128097153479, Press = -0.484717812172917
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   -22727.596   -22727.596   -22903.641   -22903.641    340.57105    340.57105    60736.718    60736.718   -2096.4323   -2096.4323 
   20000    -22732.67    -22732.67   -22904.082   -22904.082    331.60783    331.60783    60661.263    60661.263    1179.3726    1179.3726 
Loop time of 22.8438 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.782 ns/day, 6.345 hours/ns, 43.776 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    | 22.264     | 22.264     | 22.264     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10952    | 0.10952    | 0.10952    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36065    | 0.36065    | 0.36065    |   0.0 |  1.58
Other   |            | 0.1099     |            |       |  0.48

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 = 333.081839603703, Press = 2.77457121495357
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    -22732.67    -22732.67   -22904.082   -22904.082    331.60783    331.60783    60661.263    60661.263    1179.3726    1179.3726 
   21000   -22728.567   -22728.567   -22901.617   -22901.617    334.77652    334.77652    60704.528    60704.528   -465.16375   -465.16375 
Loop time of 21.1509 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.085 ns/day, 5.875 hours/ns, 47.279 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    | 20.452     | 20.452     | 20.452     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13906    | 0.13906    | 0.13906    |   0.0 |  0.66
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52054    | 0.52054    | 0.52054    |   0.0 |  2.46
Other   |            | 0.03959    |            |       |  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:  406602 ave 406602 max 406602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406602
Ave neighs/atom = 101.65
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 = 333.125929010225, Press = -1.97852666929478
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   -22728.567   -22728.567   -22901.617   -22901.617    334.77652    334.77652    60704.528    60704.528   -465.16375   -465.16375 
   22000   -22732.352   -22732.352   -22905.091   -22905.091    334.17513    334.17513    60656.749    60656.749    1363.4757    1363.4757 
Loop time of 22.3783 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.861 ns/day, 6.216 hours/ns, 44.686 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.63      | 21.63      | 21.63      |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1664     | 0.1664     | 0.1664     |   0.0 |  0.74
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48234    | 0.48234    | 0.48234    |   0.0 |  2.16
Other   |            | 0.09985    |            |       |  0.45

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:  405574 ave 405574 max 405574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405574
Ave neighs/atom = 101.394
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 = 333.130679803283, Press = -2.61217489083581
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   -22732.352   -22732.352   -22905.091   -22905.091    334.17513    334.17513    60656.749    60656.749    1363.4757    1363.4757 
   23000   -22732.428   -22732.428   -22903.136   -22903.136    330.24464    330.24464     60654.21     60654.21    1592.0057    1592.0057 
Loop time of 22.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.924 ns/day, 6.116 hours/ns, 45.417 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.327     | 21.327     | 21.327     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13947    | 0.13947    | 0.13947    |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47185    | 0.47185    | 0.47185    |   0.0 |  2.14
Other   |            | 0.07987    |            |       |  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:  406414 ave 406414 max 406414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406414
Ave neighs/atom = 101.603
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 = 333.210537683172, Press = -1.94710609504048
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   -22732.428   -22732.428   -22903.136   -22903.136    330.24464    330.24464     60654.21     60654.21    1592.0057    1592.0057 
   24000       -22729       -22729   -22903.797   -22903.797    338.15625    338.15625     60686.77     60686.77    139.15689    139.15689 
Loop time of 21.9517 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.936 ns/day, 6.098 hours/ns, 45.555 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    | 21.255     | 21.255     | 21.255     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13966    | 0.13966    | 0.13966    |   0.0 |  0.64
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51712    | 0.51712    | 0.51712    |   0.0 |  2.36
Other   |            | 0.03974    |            |       |  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:  406914 ave 406914 max 406914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406914
Ave neighs/atom = 101.728
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 = 333.219500848371, Press = 2.20455412941715
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       -22729       -22729   -22903.797   -22903.797    338.15625    338.15625     60686.77     60686.77    139.15689    139.15689 
   25000   -22732.257   -22732.257   -22905.318   -22905.318    334.79722    334.79722    60709.625    60709.625   -1155.4918   -1155.4918 
Loop time of 21.1916 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.077 ns/day, 5.887 hours/ns, 47.188 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.73      | 20.73      | 20.73      |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03949    | 0.03949    | 0.03949    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40157    | 0.40157    | 0.40157    |   0.0 |  1.89
Other   |            | 0.02046    |            |       |  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:  406066 ave 406066 max 406066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406066
Ave neighs/atom = 101.516
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 = 333.262062669187, Press = -1.548044741773
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   -22732.257   -22732.257   -22905.318   -22905.318    334.79722    334.79722    60709.625    60709.625   -1155.4918   -1155.4918 
   26000   -22728.352   -22728.352   -22904.297   -22904.297    340.37598    340.37598     60649.41     60649.41    1730.2011    1730.2011 
Loop time of 21.3452 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.048 ns/day, 5.929 hours/ns, 46.849 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.756     | 20.756     | 20.756     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1196     | 0.1196     | 0.1196     |   0.0 |  0.56
Output  | 0.02008    | 0.02008    | 0.02008    |   0.0 |  0.09
Modify  | 0.37029    | 0.37029    | 0.37029    |   0.0 |  1.73
Other   |            | 0.07963    |            |       |  0.37

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:  405530 ave 405530 max 405530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405530
Ave neighs/atom = 101.382
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 = 333.345899854444, Press = 0.235945507537269
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   -22728.352   -22728.352   -22904.297   -22904.297    340.37598    340.37598     60649.41     60649.41    1730.2011    1730.2011 
   27000   -22730.616   -22730.616   -22904.567   -22904.567    336.51965    336.51965    60670.677    60670.677    815.93085    815.93085 
Loop time of 20.2907 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.258 ns/day, 5.636 hours/ns, 49.284 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    | 19.811     | 19.811     | 19.811     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079205   | 0.079205   | 0.079205   |   0.0 |  0.39
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.36146    | 0.36146    | 0.36146    |   0.0 |  1.78
Other   |            | 0.03942    |            |       |  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:  406920 ave 406920 max 406920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406920
Ave neighs/atom = 101.73
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 = 333.419707456604, Press = 0.0894285357390849
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   -22730.616   -22730.616   -22904.567   -22904.567    336.51965    336.51965    60670.677    60670.677    815.93085    815.93085 
   28000   -22733.461   -22733.461   -22901.743   -22901.743    325.55352    325.55352    60655.049    60655.049    1649.2638    1649.2638 
Loop time of 19.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.372 ns/day, 5.490 hours/ns, 50.600 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    | 19.224     | 19.224     | 19.224     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10929    | 0.10929    | 0.10929    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41059    | 0.41059    | 0.41059    |   0.0 |  2.08
Other   |            | 0.01948    |            |       |  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:  406380 ave 406380 max 406380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406380
Ave neighs/atom = 101.595
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 = 333.400136789878, Press = 0.769202000126517
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   -22733.461   -22733.461   -22901.743   -22901.743    325.55352    325.55352    60655.049    60655.049    1649.2638    1649.2638 
   29000   -22730.282   -22730.282   -22901.927   -22901.927     332.0575     332.0575    60771.814    60771.814   -3643.8885   -3643.8885 
Loop time of 19.4984 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.431 ns/day, 5.416 hours/ns, 51.286 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.905     | 18.905     | 18.905     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099501   | 0.099501   | 0.099501   |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47392    | 0.47392    | 0.47392    |   0.0 |  2.43
Other   |            | 0.01967    |            |       |  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:  407260 ave 407260 max 407260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407260
Ave neighs/atom = 101.815
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 = 333.405551824687, Press = 0.449256614747825
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   -22730.282   -22730.282   -22901.927   -22901.927     332.0575     332.0575    60771.814    60771.814   -3643.8885   -3643.8885 
   30000   -22736.555   -22736.555    -22905.43    -22905.43    326.70136    326.70136    60616.858    60616.858    3064.8387    3064.8387 
Loop time of 19.8856 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.345 ns/day, 5.524 hours/ns, 50.288 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.305     | 19.305     | 19.305     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099955   | 0.099955   | 0.099955   |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4213     | 0.4213     | 0.4213     |   0.0 |  2.12
Other   |            | 0.05966    |            |       |  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:  404494 ave 404494 max 404494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404494
Ave neighs/atom = 101.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
60690.1315102749

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0