# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.210718545317654*${_u_distance}
variable latticeconst_converted equal 4.210718545317654*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.21071854531765
Lattice spacing in x,y,z = 4.21072 4.21072 4.21072
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.1072 42.1072 42.1072)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000494957 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 74656.6742285268    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*1*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 74656.6742285268*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 74656.6742285268 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14763.931   -14763.931   -14905.125   -14905.125       273.15       273.15    74656.674    74656.674    2020.0878    2020.0878 
    1000   -14594.306   -14594.306   -14743.549   -14743.549    288.72038    288.72038    78291.806    78291.806   -502.51827   -502.51827 
Loop time of 19.9617 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.328 ns/day, 5.545 hours/ns, 50.096 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.392     | 19.392     | 19.392     |   0.0 | 97.15
Neigh   | 0.22661    | 0.22661    | 0.22661    |   0.0 |  1.14
Comm    | 0.076079   | 0.076079   | 0.076079   |   0.0 |  0.38
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.2262     | 0.2262     | 0.2262     |   0.0 |  1.13
Other   |            | 0.04055    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  612520 ave 612520 max 612520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612520
Ave neighs/atom = 153.13
Neighbor list builds = 9
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14594.306   -14594.306   -14743.549   -14743.549    288.72038    288.72038    78291.806    78291.806   -502.51827   -502.51827 
    2000   -14611.016   -14611.016   -14750.658   -14750.658    270.14585    270.14585    78109.155    78109.155   -580.58076   -580.58076 
Loop time of 19.2973 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.477 ns/day, 5.360 hours/ns, 51.821 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.705     | 18.705     | 18.705     |   0.0 | 96.93
Neigh   | 0.22844    | 0.22844    | 0.22844    |   0.0 |  1.18
Comm    | 0.095284   | 0.095284   | 0.095284   |   0.0 |  0.49
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.24793    | 0.24793    | 0.24793    |   0.0 |  1.28
Other   |            | 0.02064    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  614440 ave 614440 max 614440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614440
Ave neighs/atom = 153.61
Neighbor list builds = 10
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14611.016   -14611.016   -14750.658   -14750.658    270.14585    270.14585    78109.155    78109.155   -580.58076   -580.58076 
    3000   -14607.322   -14607.322   -14749.642   -14749.642    275.32707    275.32707    78060.295    78060.295   -123.16378   -123.16378 
Loop time of 19.0286 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.541 ns/day, 5.286 hours/ns, 52.553 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.33      | 18.33      | 18.33      |   0.0 | 96.33
Neigh   | 0.27568    | 0.27568    | 0.27568    |   0.0 |  1.45
Comm    | 0.09572    | 0.09572    | 0.09572    |   0.0 |  0.50
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2861     | 0.2861     | 0.2861     |   0.0 |  1.50
Other   |            | 0.04093    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  614406 ave 614406 max 614406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614406
Ave neighs/atom = 153.601
Neighbor list builds = 10
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14607.322   -14607.322   -14749.642   -14749.642    275.32707    275.32707    78060.295    78060.295   -123.16378   -123.16378 
    4000   -14607.703   -14607.703   -14749.387   -14749.387    274.09814    274.09814    78025.464    78025.464  -0.74705089  -0.74705089 
Loop time of 21.2675 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.063 ns/day, 5.908 hours/ns, 47.020 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.676     | 20.676     | 20.676     |   0.0 | 97.22
Neigh   | 0.30774    | 0.30774    | 0.30774    |   0.0 |  1.45
Comm    | 0.075225   | 0.075225   | 0.075225   |   0.0 |  0.35
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.16755    | 0.16755    | 0.16755    |   0.0 |  0.79
Other   |            | 0.04084    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  614512 ave 614512 max 614512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614512
Ave neighs/atom = 153.628
Neighbor list builds = 9
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14607.703   -14607.703   -14749.387   -14749.387    274.09814    274.09814    78025.464    78025.464  -0.74705089  -0.74705089 
    5000   -14608.478   -14608.478   -14750.576   -14750.576    274.89882    274.89882    78059.022    78059.022   -236.89342   -236.89342 
Loop time of 18.1565 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.759 ns/day, 5.043 hours/ns, 55.077 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.626     | 17.626     | 17.626     |   0.0 | 97.08
Neigh   | 0.21906    | 0.21906    | 0.21906    |   0.0 |  1.21
Comm    | 0.075148   | 0.075148   | 0.075148   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21607    | 0.21607    | 0.21607    |   0.0 |  1.19
Other   |            | 0.02048    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  614336 ave 614336 max 614336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614336
Ave neighs/atom = 153.584
Neighbor list builds = 10
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 = 270.381234424476, Press = -116.12307108442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14608.478   -14608.478   -14750.576   -14750.576    274.89882    274.89882    78059.022    78059.022   -236.89342   -236.89342 
    6000   -14607.259   -14607.259   -14747.182   -14747.182    270.69225    270.69225    78038.525    78038.525     227.4888     227.4888 
Loop time of 19.6761 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.391 ns/day, 5.466 hours/ns, 50.823 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.162     | 19.162     | 19.162     |   0.0 | 97.39
Neigh   | 0.20859    | 0.20859    | 0.20859    |   0.0 |  1.06
Comm    | 0.05537    | 0.05537    | 0.05537    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20789    | 0.20789    | 0.20789    |   0.0 |  1.06
Other   |            | 0.04184    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  614984 ave 614984 max 614984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614984
Ave neighs/atom = 153.746
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.106014476621, Press = -2.15861359475299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14607.259   -14607.259   -14747.182   -14747.182    270.69225    270.69225    78038.525    78038.525     227.4888     227.4888 
    7000   -14606.581   -14606.581   -14746.864   -14746.864    271.38716    271.38716      77981.3      77981.3    472.41233    472.41233 
Loop time of 23.829 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.626 ns/day, 6.619 hours/ns, 41.966 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.256     | 23.256     | 23.256     |   0.0 | 97.60
Neigh   | 0.26267    | 0.26267    | 0.26267    |   0.0 |  1.10
Comm    | 0.075914   | 0.075914   | 0.075914   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21253    | 0.21253    | 0.21253    |   0.0 |  0.89
Other   |            | 0.02135    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  614658 ave 614658 max 614658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614658
Ave neighs/atom = 153.665
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.048583965317, Press = 1.31086896472296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14606.581   -14606.581   -14746.864   -14746.864    271.38716    271.38716      77981.3      77981.3    472.41233    472.41233 
    8000    -14607.29    -14607.29   -14748.381   -14748.381    272.95165    272.95165     77918.28     77918.28    656.66534    656.66534 
Loop time of 23.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.658 ns/day, 6.561 hours/ns, 42.337 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.951     | 22.951     | 22.951     |   0.0 | 97.17
Neigh   | 0.27283    | 0.27283    | 0.27283    |   0.0 |  1.16
Comm    | 0.055179   | 0.055179   | 0.055179   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28041    | 0.28041    | 0.28041    |   0.0 |  1.19
Other   |            | 0.0606     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  614596 ave 614596 max 614596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614596
Ave neighs/atom = 153.649
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.143546737392, Press = -3.48608716759762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -14607.29    -14607.29   -14748.381   -14748.381    272.95165    272.95165     77918.28     77918.28    656.66534    656.66534 
    9000   -14611.093   -14611.093   -14751.617   -14751.617    271.85301    271.85301    77899.694    77899.694      453.136      453.136 
Loop time of 29.8783 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.892 ns/day, 8.300 hours/ns, 33.469 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.921     | 28.921     | 28.921     |   0.0 | 96.80
Neigh   | 0.3914     | 0.3914     | 0.3914     |   0.0 |  1.31
Comm    | 0.15607    | 0.15607    | 0.15607    |   0.0 |  0.52
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.36884    | 0.36884    | 0.36884    |   0.0 |  1.23
Other   |            | 0.04068    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  613288 ave 613288 max 613288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613288
Ave neighs/atom = 153.322
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.965299977805, Press = -13.8958516005929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14611.093   -14611.093   -14751.617   -14751.617    271.85301    271.85301    77899.694    77899.694      453.136      453.136 
   10000   -14613.329   -14613.329   -14751.653   -14751.653      267.597      267.597    78112.525    78112.525   -639.22779   -639.22779 
Loop time of 29.3017 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.949 ns/day, 8.139 hours/ns, 34.128 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    | 28.366     | 28.366     | 28.366     |   0.0 | 96.81
Neigh   | 0.42605    | 0.42605    | 0.42605    |   0.0 |  1.45
Comm    | 0.098804   | 0.098804   | 0.098804   |   0.0 |  0.34
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.39045    | 0.39045    | 0.39045    |   0.0 |  1.33
Other   |            | 0.02074    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  614054 ave 614054 max 614054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614054
Ave neighs/atom = 153.513
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.743589312179, Press = -4.82969315327803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14613.329   -14613.329   -14751.653   -14751.653      267.597      267.597    78112.525    78112.525   -639.22779   -639.22779 
   11000   -14602.584   -14602.584   -14746.146   -14746.146    277.73053    277.73053    78137.484    78137.484   -141.62586   -141.62586 
Loop time of 28.0123 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.084 ns/day, 7.781 hours/ns, 35.699 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.168     | 27.168     | 27.168     |   0.0 | 96.99
Neigh   | 0.318      | 0.318      | 0.318      |   0.0 |  1.14
Comm    | 0.16426    | 0.16426    | 0.16426    |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32154    | 0.32154    | 0.32154    |   0.0 |  1.15
Other   |            | 0.04041    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 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:  613996 ave 613996 max 613996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613996
Ave neighs/atom = 153.499
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.833810787452, Press = 0.607977444455254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14602.584   -14602.584   -14746.146   -14746.146    277.73053    277.73053    78137.484    78137.484   -141.62586   -141.62586 
   12000   -14609.381   -14609.381   -14751.566   -14751.566    275.06629    275.06629    77983.031    77983.031    107.65461    107.65461 
Loop time of 27.9026 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.096 ns/day, 7.751 hours/ns, 35.839 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.003     | 27.003     | 27.003     |   0.0 | 96.78
Neigh   | 0.42129    | 0.42129    | 0.42129    |   0.0 |  1.51
Comm    | 0.12612    | 0.12612    | 0.12612    |   0.0 |  0.45
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33146    | 0.33146    | 0.33146    |   0.0 |  1.19
Other   |            | 0.02084    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  615428 ave 615428 max 615428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 615428
Ave neighs/atom = 153.857
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.037521092183, Press = -2.68894107574575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14609.381   -14609.381   -14751.566   -14751.566    275.06629    275.06629    77983.031    77983.031    107.65461    107.65461 
   13000   -14602.698   -14602.698   -14743.848   -14743.848    273.06375    273.06375    78182.274    78182.274   -82.119785   -82.119785 
Loop time of 28.9275 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.987 ns/day, 8.035 hours/ns, 34.569 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.175     | 28.175     | 28.175     |   0.0 | 97.40
Neigh   | 0.35065    | 0.35065    | 0.35065    |   0.0 |  1.21
Comm    | 0.095884   | 0.095884   | 0.095884   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26501    | 0.26501    | 0.26501    |   0.0 |  0.92
Other   |            | 0.04086    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  613276 ave 613276 max 613276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613276
Ave neighs/atom = 153.319
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.104984212364, Press = -2.3327573400044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14602.698   -14602.698   -14743.848   -14743.848    273.06375    273.06375    78182.274    78182.274   -82.119785   -82.119785 
   14000   -14610.127   -14610.127   -14749.291   -14749.291     269.2231     269.2231    78007.692    78007.692    152.28776    152.28776 
Loop time of 25.9707 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.327 ns/day, 7.214 hours/ns, 38.505 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.192     | 25.192     | 25.192     |   0.0 | 97.00
Neigh   | 0.31625    | 0.31625    | 0.31625    |   0.0 |  1.22
Comm    | 0.14572    | 0.14572    | 0.14572    |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27589    | 0.27589    | 0.27589    |   0.0 |  1.06
Other   |            | 0.04059    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  615214 ave 615214 max 615214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 615214
Ave neighs/atom = 153.804
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.305161326534, Press = 1.27329950094755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14610.127   -14610.127   -14749.291   -14749.291     269.2231     269.2231    78007.692    78007.692    152.28776    152.28776 
   15000    -14608.57    -14608.57   -14747.929   -14747.929    269.59945    269.59945    77891.255    77891.255    845.51664    845.51664 
Loop time of 26.9005 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.212 ns/day, 7.472 hours/ns, 37.174 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.098     | 26.098     | 26.098     |   0.0 | 97.02
Neigh   | 0.37272    | 0.37272    | 0.37272    |   0.0 |  1.39
Comm    | 0.15587    | 0.15587    | 0.15587    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25276    | 0.25276    | 0.25276    |   0.0 |  0.94
Other   |            | 0.02065    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  614866 ave 614866 max 614866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614866
Ave neighs/atom = 153.716
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.155629181147, Press = -0.690101894562274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -14608.57    -14608.57   -14747.929   -14747.929    269.59945    269.59945    77891.255    77891.255    845.51664    845.51664 
   16000   -14602.479   -14602.479   -14745.036   -14745.036    275.78677    275.78677    78203.102    78203.102   -332.95492   -332.95492 
Loop time of 23.9753 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.604 ns/day, 6.660 hours/ns, 41.710 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.338     | 23.338     | 23.338     |   0.0 | 97.34
Neigh   | 0.31071    | 0.31071    | 0.31071    |   0.0 |  1.30
Comm    | 0.055316   | 0.055316   | 0.055316   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25098    | 0.25098    | 0.25098    |   0.0 |  1.05
Other   |            | 0.02053    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  612472 ave 612472 max 612472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612472
Ave neighs/atom = 153.118
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.220309287151, Press = -2.18138174270882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14602.479   -14602.479   -14745.036   -14745.036    275.78677    275.78677    78203.102    78203.102   -332.95492   -332.95492 
   17000   -14610.995   -14610.995   -14749.978   -14749.978    268.87207    268.87207    78158.917    78158.917   -714.23868   -714.23868 
Loop time of 25.1648 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.433 ns/day, 6.990 hours/ns, 39.738 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.362     | 24.362     | 24.362     |   0.0 | 96.81
Neigh   | 0.32978    | 0.32978    | 0.32978    |   0.0 |  1.31
Comm    | 0.076368   | 0.076368   | 0.076368   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35604    | 0.35604    | 0.35604    |   0.0 |  1.41
Other   |            | 0.041      |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  614196 ave 614196 max 614196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614196
Ave neighs/atom = 153.549
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.307970142553, Press = -1.11204518579275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14610.995   -14610.995   -14749.978   -14749.978    268.87207    268.87207    78158.917    78158.917   -714.23868   -714.23868 
   18000   -14604.735   -14604.735   -14747.848   -14747.848    276.86234    276.86234    78201.372    78201.372   -673.67762   -673.67762 
Loop time of 25.723 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.359 ns/day, 7.145 hours/ns, 38.876 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.831     | 24.831     | 24.831     |   0.0 | 96.53
Neigh   | 0.34442    | 0.34442    | 0.34442    |   0.0 |  1.34
Comm    | 0.13591    | 0.13591    | 0.13591    |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33089    | 0.33089    | 0.33089    |   0.0 |  1.29
Other   |            | 0.08077    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  614216 ave 614216 max 614216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614216
Ave neighs/atom = 153.554
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.230464161206, Press = 1.05261155379455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14604.735   -14604.735   -14747.848   -14747.848    276.86234    276.86234    78201.372    78201.372   -673.67762   -673.67762 
   19000   -14609.162   -14609.162   -14751.742   -14751.742    275.82981    275.82981    78029.771    78029.771   -187.72731   -187.72731 
Loop time of 24.2679 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.560 ns/day, 6.741 hours/ns, 41.207 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.651     | 23.651     | 23.651     |   0.0 | 97.46
Neigh   | 0.29141    | 0.29141    | 0.29141    |   0.0 |  1.20
Comm    | 0.055262   | 0.055262   | 0.055262   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24978    | 0.24978    | 0.24978    |   0.0 |  1.03
Other   |            | 0.02056    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  615742 ave 615742 max 615742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 615742
Ave neighs/atom = 153.935
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.161264649995, Press = 1.22423868698113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14609.162   -14609.162   -14751.742   -14751.742    275.82981    275.82981    78029.771    78029.771   -187.72731   -187.72731 
   20000   -14605.188   -14605.188   -14748.807   -14748.807     277.8406     277.8406    78100.695    78100.695   -303.47692   -303.47692 
Loop time of 24.0176 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.597 ns/day, 6.672 hours/ns, 41.636 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.242     | 23.242     | 23.242     |   0.0 | 96.77
Neigh   | 0.31015    | 0.31015    | 0.31015    |   0.0 |  1.29
Comm    | 0.11502    | 0.11502    | 0.11502    |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2899     | 0.2899     | 0.2899     |   0.0 |  1.21
Other   |            | 0.06055    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  614566 ave 614566 max 614566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614566
Ave neighs/atom = 153.642
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.118054157489, Press = -0.383019967163782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14605.188   -14605.188   -14748.807   -14748.807     277.8406     277.8406    78100.695    78100.695   -303.47692   -303.47692 
   21000   -14609.442   -14609.442   -14747.712   -14747.712    267.49217    267.49217    78127.814    78127.814   -243.41828   -243.41828 
Loop time of 23.0465 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.749 ns/day, 6.402 hours/ns, 43.391 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.351     | 22.351     | 22.351     |   0.0 | 96.98
Neigh   | 0.32948    | 0.32948    | 0.32948    |   0.0 |  1.43
Comm    | 0.11575    | 0.11575    | 0.11575    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2097     | 0.2097     | 0.2097     |   0.0 |  0.91
Other   |            | 0.04042    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  614666 ave 614666 max 614666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614666
Ave neighs/atom = 153.667
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
78042.9225314139

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0