# 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 = 0.000477076 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -14753.592   -14753.592   -14905.125   -14905.125       293.15       293.15    74656.674    74656.674    2167.9974    2167.9974 
    1000   -14569.462   -14569.462    -14728.71    -14728.71    308.07725    308.07725    78665.816    78665.816   -662.67242   -662.67242 
Loop time of 21.1911 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.077 ns/day, 5.886 hours/ns, 47.190 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.495     | 20.495     | 20.495     |   0.0 | 96.71
Neigh   | 0.21109    | 0.21109    | 0.21109    |   0.0 |  1.00
Comm    | 0.11566    | 0.11566    | 0.11566    |   0.0 |  0.55
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28859    | 0.28859    | 0.28859    |   0.0 |  1.36
Other   |            | 0.08089    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  610760 ave 610760 max 610760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610760
Ave neighs/atom = 152.69
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   -14569.462   -14569.462    -14728.71    -14728.71    308.07725    308.07725    78665.816    78665.816   -662.67242   -662.67242 
    2000   -14586.136   -14586.136    -14735.54    -14735.54    289.03238    289.03238    78302.647    78302.647     241.8981     241.8981 
Loop time of 20.1255 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.293 ns/day, 5.590 hours/ns, 49.688 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.421     | 19.421     | 19.421     |   0.0 | 96.50
Neigh   | 0.35232    | 0.35232    | 0.35232    |   0.0 |  1.75
Comm    | 0.075602   | 0.075602   | 0.075602   |   0.0 |  0.38
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.25612    | 0.25612    | 0.25612    |   0.0 |  1.27
Other   |            | 0.02055    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  613366 ave 613366 max 613366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613366
Ave neighs/atom = 153.341
Neighbor list builds = 11
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   -14586.136   -14586.136    -14735.54    -14735.54    289.03238    289.03238    78302.647    78302.647     241.8981     241.8981 
    3000   -14582.551   -14582.551   -14736.353   -14736.353    297.54105    297.54105    78329.942    78329.942    95.647801    95.647801 
Loop time of 20.4473 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.225 ns/day, 5.680 hours/ns, 48.906 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.761     | 19.761     | 19.761     |   0.0 | 96.64
Neigh   | 0.32291    | 0.32291    | 0.32291    |   0.0 |  1.58
Comm    | 0.074798   | 0.074798   | 0.074798   |   0.0 |  0.37
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.26841    | 0.26841    | 0.26841    |   0.0 |  1.31
Other   |            | 0.0206     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  612568 ave 612568 max 612568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612568
Ave neighs/atom = 153.142
Neighbor list builds = 11
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   -14582.551   -14582.551   -14736.353   -14736.353    297.54105    297.54105    78329.942    78329.942    95.647801    95.647801 
    4000   -14583.755   -14583.755   -14735.575   -14735.575    293.70649    293.70649    78345.056    78345.056    77.968037    77.968037 
Loop time of 21.2951 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.057 ns/day, 5.915 hours/ns, 46.959 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.751     | 20.751     | 20.751     |   0.0 | 97.45
Neigh   | 0.23025    | 0.23025    | 0.23025    |   0.0 |  1.08
Comm    | 0.055483   | 0.055483   | 0.055483   |   0.0 |  0.26
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.23777    | 0.23777    | 0.23777    |   0.0 |  1.12
Other   |            | 0.02052    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  612322 ave 612322 max 612322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612322
Ave neighs/atom = 153.081
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 
    4000   -14583.755   -14583.755   -14735.575   -14735.575    293.70649    293.70649    78345.056    78345.056    77.968037    77.968037 
    5000   -14586.338   -14586.338   -14737.671   -14737.671    292.76283    292.76283    78387.798    78387.798   -352.92028   -352.92028 
Loop time of 21.1238 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.090 ns/day, 5.868 hours/ns, 47.340 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.359     | 20.359     | 20.359     |   0.0 | 96.38
Neigh   | 0.31176    | 0.31176    | 0.31176    |   0.0 |  1.48
Comm    | 0.13531    | 0.13531    | 0.13531    |   0.0 |  0.64
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29704    | 0.29704    | 0.29704    |   0.0 |  1.41
Other   |            | 0.02056    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  612182 ave 612182 max 612182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612182
Ave neighs/atom = 153.046
Neighbor list builds = 11
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 = 290.368736700758, Press = -134.875777926931
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   -14586.338   -14586.338   -14737.671   -14737.671    292.76283    292.76283    78387.798    78387.798   -352.92028   -352.92028 
    6000   -14585.146   -14585.146   -14739.627   -14739.627    298.85454    298.85454    78205.749    78205.749    311.22225    311.22225 
Loop time of 21.4645 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.025 ns/day, 5.962 hours/ns, 46.589 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.838     | 20.838     | 20.838     |   0.0 | 97.08
Neigh   | 0.25872    | 0.25872    | 0.25872    |   0.0 |  1.21
Comm    | 0.075591   | 0.075591   | 0.075591   |   0.0 |  0.35
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25117    | 0.25117    | 0.25117    |   0.0 |  1.17
Other   |            | 0.04075    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  614050 ave 614050 max 614050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614050
Ave neighs/atom = 153.512
Neighbor list builds = 11
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 = 293.171926652151, Press = -3.68100283054622
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   -14585.146   -14585.146   -14739.627   -14739.627    298.85454    298.85454    78205.749    78205.749    311.22225    311.22225 
    7000    -14588.68    -14588.68   -14737.972   -14737.972    288.81549    288.81549    78316.528    78316.528    -181.1082    -181.1082 
Loop time of 27.3789 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.156 ns/day, 7.605 hours/ns, 36.524 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.531     | 26.531     | 26.531     |   0.0 | 96.90
Neigh   | 0.36786    | 0.36786    | 0.36786    |   0.0 |  1.34
Comm    | 0.076144   | 0.076144   | 0.076144   |   0.0 |  0.28
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.38241    | 0.38241    | 0.38241    |   0.0 |  1.40
Other   |            | 0.02098    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  612050 ave 612050 max 612050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612050
Ave neighs/atom = 153.012
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 = 292.923326020566, Press = -18.6885055557264
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    -14588.68    -14588.68   -14737.972   -14737.972    288.81549    288.81549    78316.528    78316.528    -181.1082    -181.1082 
    8000   -14580.796   -14580.796   -14732.717   -14732.717    293.90181    293.90181    78514.139    78514.139   -441.96856   -441.96856 
Loop time of 29.8121 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.898 ns/day, 8.281 hours/ns, 33.543 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.82      | 28.82      | 28.82      |   0.0 | 96.67
Neigh   | 0.39939    | 0.39939    | 0.39939    |   0.0 |  1.34
Comm    | 0.11541    | 0.11541    | 0.11541    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4169     | 0.4169     | 0.4169     |   0.0 |  1.40
Other   |            | 0.06074    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  612402 ave 612402 max 612402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612402
Ave neighs/atom = 153.101
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 = 293.207532434597, Press = -0.604969542481102
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   -14580.796   -14580.796   -14732.717   -14732.717    293.90181    293.90181    78514.139    78514.139   -441.96856   -441.96856 
    9000   -14588.043   -14588.043   -14738.219   -14738.219    290.52525    290.52525    78165.464    78165.464    715.96487    715.96487 
Loop time of 29.7649 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.903 ns/day, 8.268 hours/ns, 33.597 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.917     | 28.917     | 28.917     |   0.0 | 97.15
Neigh   | 0.35086    | 0.35086    | 0.35086    |   0.0 |  1.18
Comm    | 0.16567    | 0.16567    | 0.16567    |   0.0 |  0.56
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.25025    | 0.25025    | 0.25025    |   0.0 |  0.84
Other   |            | 0.08075    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  613042 ave 613042 max 613042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613042
Ave neighs/atom = 153.261
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 = 292.974848013754, Press = 1.04752629253523
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   -14588.043   -14588.043   -14738.219   -14738.219    290.52525    290.52525    78165.464    78165.464    715.96487    715.96487 
   10000   -14585.348   -14585.348   -14736.064   -14736.064    291.56996    291.56996    78469.599    78469.599   -581.79518   -581.79518 
Loop time of 29.3106 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.948 ns/day, 8.142 hours/ns, 34.117 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.356     | 28.356     | 28.356     |   0.0 | 96.74
Neigh   | 0.4554     | 0.4554     | 0.4554     |   0.0 |  1.55
Comm    | 0.116      | 0.116      | 0.116      |   0.0 |  0.40
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.34236    | 0.34236    | 0.34236    |   0.0 |  1.17
Other   |            | 0.04066    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  612418 ave 612418 max 612418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612418
Ave neighs/atom = 153.105
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 = 293.078539179972, Press = -4.71464704426106
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   -14585.348   -14585.348   -14736.064   -14736.064    291.56996    291.56996    78469.599    78469.599   -581.79518   -581.79518 
   11000   -14591.326   -14591.326   -14736.282   -14736.282    280.42755    280.42755    78309.696    78309.696    24.951966    24.951966 
Loop time of 25.7077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.361 ns/day, 7.141 hours/ns, 38.899 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.907     | 24.907     | 24.907     |   0.0 | 96.89
Neigh   | 0.32311    | 0.32311    | 0.32311    |   0.0 |  1.26
Comm    | 0.11542    | 0.11542    | 0.11542    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32031    | 0.32031    | 0.32031    |   0.0 |  1.25
Other   |            | 0.04137    |            |       |  0.16

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:  614038 ave 614038 max 614038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614038
Ave neighs/atom = 153.51
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 = 293.097001835365, Press = 1.33766555155329
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   -14591.326   -14591.326   -14736.282   -14736.282    280.42755    280.42755    78309.696    78309.696    24.951966    24.951966 
   12000   -14583.646   -14583.646   -14737.675   -14737.675    297.98093    297.98093    78211.068    78211.068      416.661      416.661 
Loop time of 28.6517 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.016 ns/day, 7.959 hours/ns, 34.902 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.738     | 27.738     | 27.738     |   0.0 | 96.81
Neigh   | 0.38159    | 0.38159    | 0.38159    |   0.0 |  1.33
Comm    | 0.17577    | 0.17577    | 0.17577    |   0.0 |  0.61
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33555    | 0.33555    | 0.33555    |   0.0 |  1.17
Other   |            | 0.02061    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  613732 ave 613732 max 613732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613732
Ave neighs/atom = 153.433
Neighbor list builds = 11
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 = 292.929539709586, Press = -0.0738715813319797
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   -14583.646   -14583.646   -14737.675   -14737.675    297.98093    297.98093    78211.068    78211.068      416.661      416.661 
   13000   -14583.255   -14583.255   -14733.528   -14733.528    290.71191    290.71191    78451.755    78451.755   -340.64258   -340.64258 
Loop time of 28.6202 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.019 ns/day, 7.950 hours/ns, 34.940 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.71      | 27.71      | 27.71      |   0.0 | 96.82
Neigh   | 0.40325    | 0.40325    | 0.40325    |   0.0 |  1.41
Comm    | 0.11548    | 0.11548    | 0.11548    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32062    | 0.32062    | 0.32062    |   0.0 |  1.12
Other   |            | 0.07073    |            |       |  0.25

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:  612078 ave 612078 max 612078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612078
Ave neighs/atom = 153.019
Neighbor list builds = 11
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 = 293.11231949086, Press = -2.12817360241519
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   -14583.255   -14583.255   -14733.528   -14733.528    290.71191    290.71191    78451.755    78451.755   -340.64258   -340.64258 
   14000   -14585.049   -14585.049   -14737.678   -14737.678    295.27089    295.27089    78329.099    78329.099   -90.994718   -90.994718 
Loop time of 27.8552 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.102 ns/day, 7.738 hours/ns, 35.900 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.938     | 26.938     | 26.938     |   0.0 | 96.71
Neigh   | 0.38948    | 0.38948    | 0.38948    |   0.0 |  1.40
Comm    | 0.095247   | 0.095247   | 0.095247   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39168    | 0.39168    | 0.39168    |   0.0 |  1.41
Other   |            | 0.0405     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  614086 ave 614086 max 614086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614086
Ave neighs/atom = 153.522
Neighbor list builds = 11
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 = 293.052392831375, Press = 2.82891686717327
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   -14585.049   -14585.049   -14737.678   -14737.678    295.27089    295.27089    78329.099    78329.099   -90.994718   -90.994718 
   15000   -14579.172   -14579.172   -14732.961   -14732.961    297.51516    297.51516     78277.49     78277.49     660.4621     660.4621 
Loop time of 27.4768 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.144 ns/day, 7.632 hours/ns, 36.394 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.741     | 26.741     | 26.741     |   0.0 | 97.32
Neigh   | 0.36948    | 0.36948    | 0.36948    |   0.0 |  1.34
Comm    | 0.11538    | 0.11538    | 0.11538    |   0.0 |  0.42
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.21057    | 0.21057    | 0.21057    |   0.0 |  0.77
Other   |            | 0.04064    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 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:  611868 ave 611868 max 611868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611868
Ave neighs/atom = 152.967
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 = 293.143668610343, Press = -1.8220728673612
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   -14579.172   -14579.172   -14732.961   -14732.961    297.51516    297.51516     78277.49     78277.49     660.4621     660.4621 
   16000   -14583.102   -14583.102   -14735.602   -14735.602     295.0202     295.0202    78414.611    78414.611   -286.01654   -286.01654 
Loop time of 24.4927 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.528 ns/day, 6.804 hours/ns, 40.828 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.843     | 23.843     | 23.843     |   0.0 | 97.35
Neigh   | 0.31303    | 0.31303    | 0.31303    |   0.0 |  1.28
Comm    | 0.11541    | 0.11541    | 0.11541    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20105    | 0.20105    | 0.20105    |   0.0 |  0.82
Other   |            | 0.02059    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  611998 ave 611998 max 611998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611998
Ave neighs/atom = 153
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 = 293.160467235362, Press = -2.08887727060188
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   -14583.102   -14583.102   -14735.602   -14735.602     295.0202     295.0202    78414.611    78414.611   -286.01654   -286.01654 
   17000   -14582.799   -14582.799   -14734.128   -14734.128    292.75633    292.75633    78403.262    78403.262   -154.19362   -154.19362 
Loop time of 23.7306 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.641 ns/day, 6.592 hours/ns, 42.140 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    | 22.999     | 22.999     | 22.999     |   0.0 | 96.92
Neigh   | 0.30402    | 0.30402    | 0.30402    |   0.0 |  1.28
Comm    | 0.13552    | 0.13552    | 0.13552    |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27188    | 0.27188    | 0.27188    |   0.0 |  1.15
Other   |            | 0.02055    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8147 ave 8147 max 8147 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:  612894 ave 612894 max 612894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612894
Ave neighs/atom = 153.224
Neighbor list builds = 11
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 = 293.12708293219, Press = 1.18358529574925
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   -14582.799   -14582.799   -14734.128   -14734.128    292.75633    292.75633    78403.262    78403.262   -154.19362   -154.19362 
   18000   -14583.638   -14583.638   -14739.232   -14739.232    301.00686    301.00686    78289.457    78289.457   -40.224357   -40.224357 
Loop time of 23.5895 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.663 ns/day, 6.553 hours/ns, 42.392 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.85      | 22.85      | 22.85      |   0.0 | 96.87
Neigh   | 0.31151    | 0.31151    | 0.31151    |   0.0 |  1.32
Comm    | 0.075169   | 0.075169   | 0.075169   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33186    | 0.33186    | 0.33186    |   0.0 |  1.41
Other   |            | 0.02061    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  614304 ave 614304 max 614304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614304
Ave neighs/atom = 153.576
Neighbor list builds = 11
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 = 293.104007866805, Press = 1.68727541250231
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   -14583.638   -14583.638   -14739.232   -14739.232    301.00686    301.00686    78289.457    78289.457   -40.224357   -40.224357 
   19000   -14581.689   -14581.689    -14733.71    -14733.71    294.09458    294.09458    78306.442    78306.442    414.22782    414.22782 
Loop time of 25.2857 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.417 ns/day, 7.024 hours/ns, 39.548 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.352     | 24.352     | 24.352     |   0.0 | 96.31
Neigh   | 0.40677    | 0.40677    | 0.40677    |   0.0 |  1.61
Comm    | 0.095457   | 0.095457   | 0.095457   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33033    | 0.33033    | 0.33033    |   0.0 |  1.31
Other   |            | 0.101      |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  613262 ave 613262 max 613262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613262
Ave neighs/atom = 153.315
Neighbor list builds = 11
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 = 293.211720422026, Press = -1.26348277631887
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   -14581.689   -14581.689    -14733.71    -14733.71    294.09458    294.09458    78306.442    78306.442    414.22782    414.22782 
   20000   -14582.216   -14582.216   -14732.817   -14732.817    291.34797    291.34797    78331.503    78331.503    308.08341    308.08341 
Loop time of 22.3828 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.860 ns/day, 6.217 hours/ns, 44.677 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.711     | 21.711     | 21.711     |   0.0 | 97.00
Neigh   | 0.28482    | 0.28482    | 0.28482    |   0.0 |  1.27
Comm    | 0.095163   | 0.095163   | 0.095163   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2713     | 0.2713     | 0.2713     |   0.0 |  1.21
Other   |            | 0.02042    |            |       |  0.09

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:  612116 ave 612116 max 612116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612116
Ave neighs/atom = 153.029
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 = 293.225749854678, Press = -0.759355013640301
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   -14582.216   -14582.216   -14732.817   -14732.817    291.34797    291.34797    78331.503    78331.503    308.08341    308.08341 
   21000   -14586.074   -14586.074   -14737.303   -14737.303    292.56293    292.56293     78262.01     78262.01    300.73224    300.73224 
Loop time of 20.7157 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.171 ns/day, 5.754 hours/ns, 48.273 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.092     | 20.092     | 20.092     |   0.0 | 96.99
Neigh   | 0.26626    | 0.26626    | 0.26626    |   0.0 |  1.29
Comm    | 0.095487   | 0.095487   | 0.095487   |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24173    | 0.24173    | 0.24173    |   0.0 |  1.17
Other   |            | 0.02044    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  613904 ave 613904 max 613904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613904
Ave neighs/atom = 153.476
Neighbor list builds = 11
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 = 293.165134010786, Press = 2.04229235833547
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 
   21000   -14586.074   -14586.074   -14737.303   -14737.303    292.56293    292.56293     78262.01     78262.01    300.73224    300.73224 
   22000   -14580.366   -14580.366   -14734.722   -14734.722    298.61249    298.61249    78395.522    78395.522   -91.660003   -91.660003 
Loop time of 20.3138 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.253 ns/day, 5.643 hours/ns, 49.228 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.686     | 19.686     | 19.686     |   0.0 | 96.91
Neigh   | 0.2813     | 0.2813     | 0.2813     |   0.0 |  1.38
Comm    | 0.095262   | 0.095262   | 0.095262   |   0.0 |  0.47
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.23087    | 0.23087    | 0.23087    |   0.0 |  1.14
Other   |            | 0.02054    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8179 ave 8179 max 8179 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:  612052 ave 612052 max 612052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612052
Ave neighs/atom = 153.013
Neighbor list builds = 11
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 = 293.181142732301, Press = -2.09814357256175
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 
   22000   -14580.366   -14580.366   -14734.722   -14734.722    298.61249    298.61249    78395.522    78395.522   -91.660003   -91.660003 
   23000   -14587.358   -14587.358   -14738.544   -14738.544    292.47954    292.47954    78473.509    78473.509   -999.22641   -999.22641 
Loop time of 16.6867 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.178 ns/day, 4.635 hours/ns, 59.928 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.097     | 16.097     | 16.097     |   0.0 | 96.46
Neigh   | 0.28165    | 0.28165    | 0.28165    |   0.0 |  1.69
Comm    | 0.095696   | 0.095696   | 0.095696   |   0.0 |  0.57
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19209    | 0.19209    | 0.19209    |   0.0 |  1.15
Other   |            | 0.02076    |            |       |  0.12

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:  612340 ave 612340 max 612340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612340
Ave neighs/atom = 153.085
Neighbor list builds = 11
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 = 293.219479761107, Press = 0.91271597023241
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 
   23000   -14587.358   -14587.358   -14738.544   -14738.544    292.47954    292.47954    78473.509    78473.509   -999.22641   -999.22641 
   24000   -14582.795   -14582.795   -14735.134   -14735.134    294.70962    294.70962    78249.714    78249.714    553.62104    553.62104 
Loop time of 15.7222 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.495 ns/day, 4.367 hours/ns, 63.604 timesteps/s
87.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.187     | 15.187     | 15.187     |   0.0 | 96.59
Neigh   | 0.26991    | 0.26991    | 0.26991    |   0.0 |  1.72
Comm    | 0.054968   | 0.054968   | 0.054968   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.1902     | 0.1902     | 0.1902     |   0.0 |  1.21
Other   |            | 0.02048    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  613864 ave 613864 max 613864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613864
Ave neighs/atom = 153.466
Neighbor list builds = 11
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 = 293.200940314693, Press = 0.640340055706763
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 
   24000   -14582.795   -14582.795   -14735.134   -14735.134    294.70962    294.70962    78249.714    78249.714    553.62104    553.62104 
   25000   -14585.663   -14585.663   -14736.381   -14736.381    291.57551    291.57551    78350.056    78350.056   -94.638855   -94.638855 
Loop time of 16.1072 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.364 ns/day, 4.474 hours/ns, 62.084 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.534     | 15.534     | 15.534     |   0.0 | 96.44
Neigh   | 0.24785    | 0.24785    | 0.24785    |   0.0 |  1.54
Comm    | 0.094764   | 0.094764   | 0.094764   |   0.0 |  0.59
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.18984    | 0.18984    | 0.18984    |   0.0 |  1.18
Other   |            | 0.04028    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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 = 293.25280759814, Press = -0.97478764223186
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 
   25000   -14585.663   -14585.663   -14736.381   -14736.381    291.57551    291.57551    78350.056    78350.056   -94.638855   -94.638855 
   26000   -14583.684   -14583.684   -14736.504   -14736.504    295.64006    295.64006      78462.7      78462.7   -708.04608   -708.04608 
Loop time of 15.1284 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.711 ns/day, 4.202 hours/ns, 66.101 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.655     | 14.655     | 14.655     |   0.0 | 96.87
Neigh   | 0.17481    | 0.17481    | 0.17481    |   0.0 |  1.16
Comm    | 0.076791   | 0.076791   | 0.076791   |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20153    | 0.20153    | 0.20153    |   0.0 |  1.33
Other   |            | 0.02053    |            |       |  0.14

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:  612792 ave 612792 max 612792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612792
Ave neighs/atom = 153.198
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
78352.661366253

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0