# 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 3.519999977946282*${_u_distance}
variable latticeconst_converted equal 3.519999977946282*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999997794628
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000495911 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2071802368    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2071802368/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2071802368/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2071802368/(1*1*${_u_distance})
variable      V0_metal equal 43614.2071802368/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2071802368*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2071802368 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43614.207    43614.207    4217.3869    4217.3869 
    1000   -17440.938   -17440.938   -17620.667   -17620.667    347.69862    347.69862    44270.489    44270.489   -1930.9994   -1930.9994 
Loop time of 18.0933 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.775 ns/day, 5.026 hours/ns, 55.269 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.658     | 17.658     | 17.658     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11953    | 0.11953    | 0.11953    |   0.0 |  0.66
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.29581    | 0.29581    | 0.29581    |   0.0 |  1.63
Other   |            | 0.01952    |            |       |  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:  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   -17440.938   -17440.938   -17620.667   -17620.667    347.69862    347.69862    44270.489    44270.489   -1930.9994   -1930.9994 
    2000   -17455.644   -17455.644   -17626.205   -17626.205    329.96078    329.96078    44207.612    44207.612   -131.24295   -131.24295 
Loop time of 19.5552 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.418 ns/day, 5.432 hours/ns, 51.137 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.119     | 19.119     | 19.119     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098868   | 0.098868   | 0.098868   |   0.0 |  0.51
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.31777    | 0.31777    | 0.31777    |   0.0 |  1.62
Other   |            | 0.01978    |            |       |  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:  530630 ave 530630 max 530630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530630
Ave neighs/atom = 132.657
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -17455.644   -17455.644   -17626.205   -17626.205    329.96078    329.96078    44207.612    44207.612   -131.24295   -131.24295 
    3000    -17447.52    -17447.52   -17622.292   -17622.292    338.10867    338.10867    44207.596    44207.596    342.66204    342.66204 
Loop time of 18.5402 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.660 ns/day, 5.150 hours/ns, 53.937 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.037     | 18.037     | 18.037     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069119   | 0.069119   | 0.069119   |   0.0 |  0.37
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.37403    | 0.37403    | 0.37403    |   0.0 |  2.02
Other   |            | 0.0599     |            |       |  0.32

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:  532000 ave 532000 max 532000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532000
Ave neighs/atom = 133
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    -17447.52    -17447.52   -17622.292   -17622.292    338.10867    338.10867    44207.596    44207.596    342.66204    342.66204 
    4000    -17453.13    -17453.13   -17626.393   -17626.393    335.18892    335.18892    44210.036    44210.036   -285.97443   -285.97443 
Loop time of 20.4681 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.221 ns/day, 5.686 hours/ns, 48.856 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.968     | 19.968     | 19.968     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088768   | 0.088768   | 0.088768   |   0.0 |  0.43
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.37112    | 0.37112    | 0.37112    |   0.0 |  1.81
Other   |            | 0.03974    |            |       |  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:  531618 ave 531618 max 531618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531618
Ave neighs/atom = 132.905
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    -17453.13    -17453.13   -17626.393   -17626.393    335.18892    335.18892    44210.036    44210.036   -285.97443   -285.97443 
    5000   -17451.605   -17451.605   -17623.844   -17623.844    333.20798    333.20798    44206.695    44206.695    116.42876    116.42876 
Loop time of 18.856 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.582 ns/day, 5.238 hours/ns, 53.033 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.381     | 18.381     | 18.381     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058621   | 0.058621   | 0.058621   |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39693    | 0.39693    | 0.39693    |   0.0 |  2.11
Other   |            | 0.0196     |            |       |  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:  531446 ave 531446 max 531446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531446
Ave neighs/atom = 132.862
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 = 336.028233358713, Press = 415.90085127269
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   -17451.605   -17451.605   -17623.844   -17623.844    333.20798    333.20798    44206.695    44206.695    116.42876    116.42876 
    6000   -17449.075   -17449.075   -17623.963   -17623.963     338.3318     338.3318    44193.236    44193.236    691.50436    691.50436 
Loop time of 18.6583 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.631 ns/day, 5.183 hours/ns, 53.596 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.175     | 18.175     | 18.175     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098829   | 0.098829   | 0.098829   |   0.0 |  0.53
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34501    | 0.34501    | 0.34501    |   0.0 |  1.85
Other   |            | 0.03982    |            |       |  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:  531618 ave 531618 max 531618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531618
Ave neighs/atom = 132.905
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 = 332.29961433903, Press = 12.5721788262216
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   -17449.075   -17449.075   -17623.963   -17623.963     338.3318     338.3318    44193.236    44193.236    691.50436    691.50436 
    7000   -17453.949   -17453.949   -17624.063   -17624.063    329.09715    329.09715    44275.293    44275.293    -2606.299    -2606.299 
Loop time of 19.7109 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.383 ns/day, 5.475 hours/ns, 50.733 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    | 19.171     | 19.171     | 19.171     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098835   | 0.098835   | 0.098835   |   0.0 |  0.50
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.40158    | 0.40158    | 0.40158    |   0.0 |  2.04
Other   |            | 0.03959    |            |       |  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:  531592 ave 531592 max 531592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531592
Ave neighs/atom = 132.898
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 = 333.029796903111, Press = 0.814241589793623
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   -17453.949   -17453.949   -17624.063   -17624.063    329.09715    329.09715    44275.293    44275.293    -2606.299    -2606.299 
    8000   -17450.212   -17450.212   -17623.002   -17623.002    334.27439    334.27439    44159.959    44159.959    2083.8793    2083.8793 
Loop time of 19.1442 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.513 ns/day, 5.318 hours/ns, 52.235 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.671     | 18.671     | 18.671     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093575   | 0.093575   | 0.093575   |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33947    | 0.33947    | 0.33947    |   0.0 |  1.77
Other   |            | 0.03986    |            |       |  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:  531314 ave 531314 max 531314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531314
Ave neighs/atom = 132.828
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 = 332.857166575701, Press = 32.842319916198
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   -17450.212   -17450.212   -17623.002   -17623.002    334.27439    334.27439    44159.959    44159.959    2083.8793    2083.8793 
    9000   -17459.684   -17459.684   -17630.073   -17630.073    329.62896    329.62896    44190.024    44190.024    139.76068    139.76068 
Loop time of 18.5638 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.654 ns/day, 5.157 hours/ns, 53.868 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    | 18.113     | 18.113     | 18.113     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058871   | 0.058871   | 0.058871   |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36181    | 0.36181    | 0.36181    |   0.0 |  1.95
Other   |            | 0.02971    |            |       |  0.16

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:  531940 ave 531940 max 531940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531940
Ave neighs/atom = 132.985
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 = 332.516181514862, Press = -4.15464609935349
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   -17459.684   -17459.684   -17630.073   -17630.073    329.62896    329.62896    44190.024    44190.024    139.76068    139.76068 
   10000   -17450.026   -17450.026    -17620.17    -17620.17    329.15668    329.15668    44228.614    44228.614   -324.14897   -324.14897 
Loop time of 19.5335 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.423 ns/day, 5.426 hours/ns, 51.194 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.931     | 18.931     | 18.931     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17903    | 0.17903    | 0.17903    |   0.0 |  0.92
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.34328    | 0.34328    | 0.34328    |   0.0 |  1.76
Other   |            | 0.07982    |            |       |  0.41

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:  532114 ave 532114 max 532114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532114
Ave neighs/atom = 133.029
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 = 332.364960814587, Press = 6.91071801616674
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   -17450.026   -17450.026    -17620.17    -17620.17    329.15668    329.15668    44228.614    44228.614   -324.14897   -324.14897 
   11000   -17456.086   -17456.086   -17627.328   -17627.328    331.27859    331.27859    44180.554    44180.554    768.63566    768.63566 
Loop time of 19.4622 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.439 ns/day, 5.406 hours/ns, 51.382 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.936     | 18.936     | 18.936     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098802   | 0.098802   | 0.098802   |   0.0 |  0.51
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.40757    | 0.40757    | 0.40757    |   0.0 |  2.09
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:  531126 ave 531126 max 531126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531126
Ave neighs/atom = 132.781
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 = 332.343319957361, Press = 4.02354240166373
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   -17456.086   -17456.086   -17627.328   -17627.328    331.27859    331.27859    44180.554    44180.554    768.63566    768.63566 
   12000   -17450.633   -17450.633   -17622.734   -17622.734    332.93945    332.93945    44258.299    44258.299   -1756.4629   -1756.4629 
Loop time of 19.3303 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.470 ns/day, 5.370 hours/ns, 51.732 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.837     | 18.837     | 18.837     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058939   | 0.058939   | 0.058939   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37474    | 0.37474    | 0.37474    |   0.0 |  1.94
Other   |            | 0.05991    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531964 ave 531964 max 531964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531964
Ave neighs/atom = 132.991
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 = 332.500200805979, Press = -0.403156163245107
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   -17450.633   -17450.633   -17622.734   -17622.734    332.93945    332.93945    44258.299    44258.299   -1756.4629   -1756.4629 
   13000   -17448.506   -17448.506   -17620.877   -17620.877    333.46362    333.46362     44193.43     44193.43    1023.9146    1023.9146 
Loop time of 19.1935 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.502 ns/day, 5.332 hours/ns, 52.101 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.795     | 18.795     | 18.795     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096358   | 0.096358   | 0.096358   |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28222    | 0.28222    | 0.28222    |   0.0 |  1.47
Other   |            | 0.01993    |            |       |  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:  531454 ave 531454 max 531454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531454
Ave neighs/atom = 132.863
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 = 332.687060722327, Press = 13.3807390631636
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   -17448.506   -17448.506   -17620.877   -17620.877    333.46362    333.46362     44193.43     44193.43    1023.9146    1023.9146 
   14000   -17446.656   -17446.656   -17621.026   -17621.026     337.3303     337.3303    44204.441    44204.441    640.25372    640.25372 
Loop time of 19.6556 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.396 ns/day, 5.460 hours/ns, 50.876 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.172     | 19.172     | 19.172     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074792   | 0.074792   | 0.074792   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36891    | 0.36891    | 0.36891    |   0.0 |  1.88
Other   |            | 0.03995    |            |       |  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:  531620 ave 531620 max 531620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531620
Ave neighs/atom = 132.905
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 = 332.837017269246, Press = -2.91361116552352
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   -17446.656   -17446.656   -17621.026   -17621.026     337.3303     337.3303    44204.441    44204.441    640.25372    640.25372 
   15000   -17452.887   -17452.887   -17624.787   -17624.787    332.55195    332.55195    44234.743    44234.743   -1059.3261   -1059.3261 
Loop time of 19.5888 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.411 ns/day, 5.441 hours/ns, 51.050 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    | 19.08      | 19.08      | 19.08      |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16885    | 0.16885    | 0.16885    |   0.0 |  0.86
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30054    | 0.30054    | 0.30054    |   0.0 |  1.53
Other   |            | 0.03961    |            |       |  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:  531702 ave 531702 max 531702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531702
Ave neighs/atom = 132.925
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 = 332.89050075111, Press = 4.41541216982086
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   -17452.887   -17452.887   -17624.787   -17624.787    332.55195    332.55195    44234.743    44234.743   -1059.3261   -1059.3261 
   16000   -17450.098   -17450.098   -17625.774   -17625.774    339.85753    339.85753    44193.394    44193.394    563.47551    563.47551 
Loop time of 19.8599 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.350 ns/day, 5.517 hours/ns, 50.353 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.453     | 19.453     | 19.453     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13875    | 0.13875    | 0.13875    |   0.0 |  0.70
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22859    | 0.22859    | 0.22859    |   0.0 |  1.15
Other   |            | 0.03971    |            |       |  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:  531516 ave 531516 max 531516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531516
Ave neighs/atom = 132.879
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 = 332.940276220686, Press = 2.75535435391458
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   -17450.098   -17450.098   -17625.774   -17625.774    339.85753    339.85753    44193.394    44193.394    563.47551    563.47551 
   17000   -17454.852   -17454.852   -17623.866   -17623.866    326.96885    326.96885    44200.991    44200.991    309.10294    309.10294 
Loop time of 19.4106 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.451 ns/day, 5.392 hours/ns, 51.518 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.796     | 18.796     | 18.796     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078966   | 0.078966   | 0.078966   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48266    | 0.48266    | 0.48266    |   0.0 |  2.49
Other   |            | 0.05337    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531698 ave 531698 max 531698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531698
Ave neighs/atom = 132.924
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.990957546766, Press = 1.53794483956282
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   -17454.852   -17454.852   -17623.866   -17623.866    326.96885    326.96885    44200.991    44200.991    309.10294    309.10294 
   18000   -17454.141   -17454.141   -17627.916   -17627.916    336.17981    336.17981    44209.344    44209.344   -331.33558   -331.33558 
Loop time of 19.8617 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.350 ns/day, 5.517 hours/ns, 50.348 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.28      | 19.28      | 19.28      |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07871    | 0.07871    | 0.07871    |   0.0 |  0.40
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.4827     | 0.4827     | 0.4827     |   0.0 |  2.43
Other   |            | 0.02002    |            |       |  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:  531780 ave 531780 max 531780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531780
Ave neighs/atom = 132.945
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 = 332.90918302958, Press = 2.26434876279086
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   -17454.141   -17454.141   -17627.916   -17627.916    336.17981    336.17981    44209.344    44209.344   -331.33558   -331.33558 
   19000    -17453.61    -17453.61   -17624.661   -17624.661    330.90898    330.90898     44198.51     44198.51    357.07417    357.07417 
Loop time of 22.871 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.778 ns/day, 6.353 hours/ns, 43.723 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    | 22.308     | 22.308     | 22.308     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099946   | 0.099946   | 0.099946   |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40293    | 0.40293    | 0.40293    |   0.0 |  1.76
Other   |            | 0.05988    |            |       |  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:  532008 ave 532008 max 532008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532008
Ave neighs/atom = 133.002
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 = 332.867732898304, Press = 1.13893164277073
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    -17453.61    -17453.61   -17624.661   -17624.661    330.90898    330.90898     44198.51     44198.51    357.07417    357.07417 
   20000   -17446.373   -17446.373   -17620.656   -17620.656    337.16195    337.16195    44226.441    44226.441    -247.6804    -247.6804 
Loop time of 22.6656 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.812 ns/day, 6.296 hours/ns, 44.120 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.012     | 22.012     | 22.012     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11938    | 0.11938    | 0.11938    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45414    | 0.45414    | 0.45414    |   0.0 |  2.00
Other   |            | 0.08016    |            |       |  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:  531798 ave 531798 max 531798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531798
Ave neighs/atom = 132.95
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 = 332.871674864855, Press = 1.33716641013984
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   -17446.373   -17446.373   -17620.656   -17620.656    337.16195    337.16195    44226.441    44226.441    -247.6804    -247.6804 
   21000   -17454.142   -17454.142   -17623.245   -17623.245    327.14232    327.14232    44201.289    44201.289    335.26538    335.26538 
Loop time of 23.6013 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.661 ns/day, 6.556 hours/ns, 42.371 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    | 22.973     | 22.973     | 22.973     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10447    | 0.10447    | 0.10447    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48341    | 0.48341    | 0.48341    |   0.0 |  2.05
Other   |            | 0.04015    |            |       |  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:  531288 ave 531288 max 531288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531288
Ave neighs/atom = 132.822
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 = 333.012741386688, Press = 1.6951212725338
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   -17454.142   -17454.142   -17623.245   -17623.245    327.14232    327.14232    44201.289    44201.289    335.26538    335.26538 
   22000    -17450.68    -17450.68   -17623.632   -17623.632    334.58637    334.58637    44209.053    44209.053    108.99764    108.99764 
Loop time of 23.4543 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.684 ns/day, 6.515 hours/ns, 42.636 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    | 22.79      | 22.79      | 22.79      |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14035    | 0.14035    | 0.14035    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46356    | 0.46356    | 0.46356    |   0.0 |  1.98
Other   |            | 0.06014    |            |       |  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:  531500 ave 531500 max 531500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531500
Ave neighs/atom = 132.875
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 = 333.119624883908, Press = 0.232259937954781
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    -17450.68    -17450.68   -17623.632   -17623.632    334.58637    334.58637    44209.053    44209.053    108.99764    108.99764 
   23000   -17453.223   -17453.223   -17625.066   -17625.066    332.44095    332.44095    44233.238    44233.238   -1016.3674   -1016.3674 
Loop time of 21.8848 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.948 ns/day, 6.079 hours/ns, 45.694 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.21      | 21.21      | 21.21      |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15155    | 0.15155    | 0.15155    |   0.0 |  0.69
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42308    | 0.42308    | 0.42308    |   0.0 |  1.93
Other   |            | 0.1        |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531592 ave 531592 max 531592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531592
Ave neighs/atom = 132.898
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 = 333.230649227064, Press = 2.35836569656885
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   -17453.223   -17453.223   -17625.066   -17625.066    332.44095    332.44095    44233.238    44233.238   -1016.3674   -1016.3674 
   24000    -17449.04    -17449.04   -17623.817   -17623.817    338.11676    338.11676    44162.773    44162.773     1958.866     1958.866 
Loop time of 23.3326 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.703 ns/day, 6.481 hours/ns, 42.859 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.68      | 22.68      | 22.68      |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15962    | 0.15962    | 0.15962    |   0.0 |  0.68
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45288    | 0.45288    | 0.45288    |   0.0 |  1.94
Other   |            | 0.04002    |            |       |  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:  531532 ave 531532 max 531532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531532
Ave neighs/atom = 132.883
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 = 333.210688450986, Press = 0.368665397895183
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    -17449.04    -17449.04   -17623.817   -17623.817    338.11676    338.11676    44162.773    44162.773     1958.866     1958.866 
   25000   -17454.925   -17454.925   -17627.376   -17627.376    333.61686    333.61686    44246.951    44246.951   -1946.5987   -1946.5987 
Loop time of 26.5921 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.249 ns/day, 7.387 hours/ns, 37.605 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    | 25.805     | 25.805     | 25.805     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15997    | 0.15997    | 0.15997    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.60734    | 0.60734    | 0.60734    |   0.0 |  2.28
Other   |            | 0.02001    |            |       |  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:  531750 ave 531750 max 531750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531750
Ave neighs/atom = 132.938
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 = 333.085111745569, Press = -0.70880945169146
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   -17454.925   -17454.925   -17627.376   -17627.376    333.61686    333.61686    44246.951    44246.951   -1946.5987   -1946.5987 
   26000   -17450.902   -17450.902   -17620.266   -17620.266    327.64641    327.64641    44216.943    44216.943    86.509282    86.509282 
Loop time of 24.5627 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.518 ns/day, 6.823 hours/ns, 40.712 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    | 23.898     | 23.898     | 23.898     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059693   | 0.059693   | 0.059693   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.54418    | 0.54418    | 0.54418    |   0.0 |  2.22
Other   |            | 0.06028    |            |       |  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:  531424 ave 531424 max 531424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531424
Ave neighs/atom = 132.856
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 = 333.048231400395, Press = 3.32966909386885
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   -17450.902   -17450.902   -17620.266   -17620.266    327.64641    327.64641    44216.943    44216.943    86.509282    86.509282 
   27000   -17455.391   -17455.391   -17627.091   -17627.091    332.16611    332.16611    44167.779    44167.779    1296.9802    1296.9802 
Loop time of 25.9401 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.331 ns/day, 7.206 hours/ns, 38.550 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    | 25.317     | 25.317     | 25.317     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099561   | 0.099561   | 0.099561   |   0.0 |  0.38
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.46321    | 0.46321    | 0.46321    |   0.0 |  1.79
Other   |            | 0.06014    |            |       |  0.23

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:  531414 ave 531414 max 531414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531414
Ave neighs/atom = 132.853
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 = 332.972929048415, Press = -0.78203942338473
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   -17455.391   -17455.391   -17627.091   -17627.091    332.16611    332.16611    44167.779    44167.779    1296.9802    1296.9802 
   28000   -17451.086   -17451.086   -17622.664   -17622.664    331.92853    331.92853    44241.273    44241.273   -1054.5939   -1054.5939 
Loop time of 25.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.408 ns/day, 7.043 hours/ns, 39.440 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.901     | 24.901     | 24.901     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039638   | 0.039638   | 0.039638   |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39383    | 0.39383    | 0.39383    |   0.0 |  1.55
Other   |            | 0.02013    |            |       |  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:  532002 ave 532002 max 532002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532002
Ave neighs/atom = 133
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 = 333.016671026742, Press = 0.359225453843085
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   -17451.086   -17451.086   -17622.664   -17622.664    331.92853    331.92853    44241.273    44241.273   -1054.5939   -1054.5939 
   29000   -17454.031   -17454.031   -17623.698   -17623.698    328.23265    328.23265    44190.088    44190.088    795.24377    795.24377 
Loop time of 25.7776 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.352 ns/day, 7.160 hours/ns, 38.793 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.891     | 24.891     | 24.891     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24032    | 0.24032    | 0.24032    |   0.0 |  0.93
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58612    | 0.58612    | 0.58612    |   0.0 |  2.27
Other   |            | 0.06047    |            |       |  0.23

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:  531598 ave 531598 max 531598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531598
Ave neighs/atom = 132.899
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 = 333.078847142541, Press = 1.55608945779944
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   -17454.031   -17454.031   -17623.698   -17623.698    328.23265    328.23265    44190.088    44190.088    795.24377    795.24377 
   30000   -17445.269   -17445.269   -17620.899   -17620.899    339.76862    339.76862    44222.034    44222.034   -52.805954   -52.805954 
Loop time of 25.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.376 ns/day, 7.108 hours/ns, 39.078 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.85      | 24.85      | 24.85      |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13999    | 0.13999    | 0.13999    |   0.0 |  0.55
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57988    | 0.57988    | 0.57988    |   0.0 |  2.27
Other   |            | 0.01993    |            |       |  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:  531786 ave 531786 max 531786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531786
Ave neighs/atom = 132.946
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 = 333.122568636512, Press = -0.548823899723237
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   -17445.269   -17445.269   -17620.899   -17620.899    339.76862    339.76862    44222.034    44222.034   -52.805954   -52.805954 
   31000     -17450.8     -17450.8   -17623.122   -17623.122    333.36831    333.36831    44256.315    44256.315   -1726.0804   -1726.0804 
Loop time of 25.2451 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.422 ns/day, 7.013 hours/ns, 39.612 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.442     | 24.442     | 24.442     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092446   | 0.092446   | 0.092446   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.6499     | 0.6499     | 0.6499     |   0.0 |  2.57
Other   |            | 0.06036    |            |       |  0.24

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:  531630 ave 531630 max 531630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531630
Ave neighs/atom = 132.907
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 = 333.152432593455, Press = 1.91215465894528
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     -17450.8     -17450.8   -17623.122   -17623.122    333.36831    333.36831    44256.315    44256.315   -1726.0804   -1726.0804 
   32000    -17450.74    -17450.74   -17625.799   -17625.799    338.66411    338.66411    44137.585    44137.585    2729.0405    2729.0405 
Loop time of 24.314 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.554 ns/day, 6.754 hours/ns, 41.128 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    | 23.78      | 23.78      | 23.78      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07981    | 0.07981    | 0.07981    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4336     | 0.4336     | 0.4336     |   0.0 |  1.78
Other   |            | 0.02013    |            |       |  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:  531352 ave 531352 max 531352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531352
Ave neighs/atom = 132.838
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 = 333.159170706703, Press = 0.841943729781423
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    -17450.74    -17450.74   -17625.799   -17625.799    338.66411    338.66411    44137.585    44137.585    2729.0405    2729.0405 
   33000   -17452.963   -17452.963   -17624.671   -17624.671    332.17921    332.17921     44247.59     44247.59   -1584.1603   -1584.1603 
Loop time of 25.4111 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.400 ns/day, 7.059 hours/ns, 39.353 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.807     | 24.807     | 24.807     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079812   | 0.079812   | 0.079812   |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50408    | 0.50408    | 0.50408    |   0.0 |  1.98
Other   |            | 0.02017    |            |       |  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:  532280 ave 532280 max 532280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532280
Ave neighs/atom = 133.07
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 = 333.175944192273, Press = -0.822934832294633
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   -17452.963   -17452.963   -17624.671   -17624.671    332.17921    332.17921     44247.59     44247.59   -1584.1603   -1584.1603 
   34000   -17446.903   -17446.903   -17620.412   -17620.412    335.66541    335.66541    44218.395    44218.395    75.123434    75.123434 
Loop time of 25.0887 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.444 ns/day, 6.969 hours/ns, 39.859 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    | 24.375     | 24.375     | 24.375     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19406    | 0.19406    | 0.19406    |   0.0 |  0.77
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4794     | 0.4794     | 0.4794     |   0.0 |  1.91
Other   |            | 0.04008    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531510 ave 531510 max 531510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531510
Ave neighs/atom = 132.877
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 = 333.243688978675, Press = 1.81572035511599
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   -17446.903   -17446.903   -17620.412   -17620.412    335.66541    335.66541    44218.395    44218.395    75.123434    75.123434 
   35000   -17452.146   -17452.146   -17622.422   -17622.422    329.41052    329.41052    44199.582    44199.582    496.25638    496.25638 
Loop time of 24.7633 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.489 ns/day, 6.879 hours/ns, 40.382 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.097     | 24.097     | 24.097     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13169    | 0.13169    | 0.13169    |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49469    | 0.49469    | 0.49469    |   0.0 |  2.00
Other   |            | 0.04022    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531284 ave 531284 max 531284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531284
Ave neighs/atom = 132.821
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 = 333.285162444995, Press = 0.43768357547621
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   -17452.146   -17452.146   -17622.422   -17622.422    329.41052    329.41052    44199.582    44199.582    496.25638    496.25638 
   36000   -17450.449   -17450.449     -17620.1     -17620.1    328.20124    328.20124    44224.016    44224.016    -139.4485    -139.4485 
Loop time of 25.4952 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.389 ns/day, 7.082 hours/ns, 39.223 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.769     | 24.769     | 24.769     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080026   | 0.080026   | 0.080026   |   0.0 |  0.31
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.60591    | 0.60591    | 0.60591    |   0.0 |  2.38
Other   |            | 0.04039    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  531354 ave 531354 max 531354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531354
Ave neighs/atom = 132.839
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
44212.3534934118

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0