# 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 4.080000007152559*${_u_distance}
variable latticeconst_converted equal 4.080000007152559*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000000715256
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000476122 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3123571931    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3123571931/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3123571931/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3123571931/(1*1*${_u_distance})
variable      V0_metal equal 67917.3123571931/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3123571931*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3123571931 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 8.018
  ghost atom cutoff = 8.018
  binsize = 4.009, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.018
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15078.129   -15078.129       -15240       -15240       313.15       313.15    67917.312    67917.312    2545.6895    2545.6895 
    1000   -14898.952   -14898.952    -15060.44    -15060.44    312.41018    312.41018    69125.217    69125.217   -3878.0519   -3878.0519 
Loop time of 15.5174 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.568 ns/day, 4.310 hours/ns, 64.444 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.166     | 15.166     | 15.166     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079467   | 0.079467   | 0.079467   |   0.0 |  0.51
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.25184    | 0.25184    | 0.25184    |   0.0 |  1.62
Other   |            | 0.02023    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14898.952   -14898.952    -15060.44    -15060.44    312.41018    312.41018    69125.217    69125.217   -3878.0519   -3878.0519 
    2000   -14915.244   -14915.244   -15080.146   -15080.146    319.01422    319.01422    68889.435    68889.435   -583.88819   -583.88819 
Loop time of 20.9097 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.132 ns/day, 5.808 hours/ns, 47.825 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.54      | 20.54      | 20.54      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06026    | 0.06026    | 0.06026    |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25896    | 0.25896    | 0.25896    |   0.0 |  1.24
Other   |            | 0.05013    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5919 ave 5919 max 5919 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:  536606 ave 536606 max 536606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536606
Ave neighs/atom = 134.151
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14915.244   -14915.244   -15080.146   -15080.146    319.01422    319.01422    68889.435    68889.435   -583.88819   -583.88819 
    3000   -14914.379   -14914.379   -15074.311   -15074.311    309.40035    309.40035    68878.812    68878.812     407.6764     407.6764 
Loop time of 20.612 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.192 ns/day, 5.726 hours/ns, 48.515 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.231     | 20.231     | 20.231     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040031   | 0.040031   | 0.040031   |   0.0 |  0.19
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.32113    | 0.32113    | 0.32113    |   0.0 |  1.56
Other   |            | 0.0198     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5924 ave 5924 max 5924 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:  537344 ave 537344 max 537344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537344
Ave neighs/atom = 134.336
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14914.379   -14914.379   -15074.311   -15074.311    309.40035    309.40035    68878.812    68878.812     407.6764     407.6764 
    4000   -14915.832   -14915.832   -15078.522   -15078.522    314.73639    314.73639    68887.954    68887.954   -318.57362   -318.57362 
Loop time of 21.8359 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.957 ns/day, 6.066 hours/ns, 45.796 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.494     | 21.494     | 21.494     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060977   | 0.060977   | 0.060977   |   0.0 |  0.28
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26074    | 0.26074    | 0.26074    |   0.0 |  1.19
Other   |            | 0.02019    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5956 ave 5956 max 5956 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:  537352 ave 537352 max 537352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537352
Ave neighs/atom = 134.338
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14915.832   -14915.832   -15078.522   -15078.522    314.73639    314.73639    68887.954    68887.954   -318.57362   -318.57362 
    5000   -14911.618   -14911.618   -15075.681   -15075.681     317.3905     317.3905    68902.828    68902.828   -176.77711   -176.77711 
Loop time of 20.3556 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.245 ns/day, 5.654 hours/ns, 49.127 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.962     | 19.962     | 19.962     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040455   | 0.040455   | 0.040455   |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2993     | 0.2993     | 0.2993     |   0.0 |  1.47
Other   |            | 0.05377    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5935 ave 5935 max 5935 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:  537472 ave 537472 max 537472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537472
Ave neighs/atom = 134.368
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 318.584945560166, Press = -142.885404262633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14911.618   -14911.618   -15075.681   -15075.681     317.3905     317.3905    68902.828    68902.828   -176.77711   -176.77711 
    6000   -14914.892   -14914.892   -15078.567   -15078.567    316.63853    316.63853    68913.066    68913.066    -929.0552    -929.0552 
Loop time of 21.3731 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.042 ns/day, 5.937 hours/ns, 46.788 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.05      | 21.05      | 21.05      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079822   | 0.079822   | 0.079822   |   0.0 |  0.37
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.22387    | 0.22387    | 0.22387    |   0.0 |  1.05
Other   |            | 0.0197     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5910 ave 5910 max 5910 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:  537220 ave 537220 max 537220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537220
Ave neighs/atom = 134.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.136675450709, Press = 13.9956129168612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14914.892   -14914.892   -15078.567   -15078.567    316.63853    316.63853    68913.066    68913.066    -929.0552    -929.0552 
    7000   -14910.761   -14910.761   -15075.513   -15075.513    318.72571    318.72571     68815.49     68815.49    2029.0603    2029.0603 
Loop time of 22.3001 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.874 ns/day, 6.194 hours/ns, 44.843 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.659     | 21.659     | 21.659     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11535    | 0.11535    | 0.11535    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50562    | 0.50562    | 0.50562    |   0.0 |  2.27
Other   |            | 0.02003    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5936 ave 5936 max 5936 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:  537298 ave 537298 max 537298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537298
Ave neighs/atom = 134.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.465333371747, Press = -10.0706917148462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14910.761   -14910.761   -15075.513   -15075.513    318.72571    318.72571     68815.49     68815.49    2029.0603    2029.0603 
    8000    -14915.81    -14915.81   -15076.479   -15076.479    310.82645    310.82645    68943.729    68943.729   -1488.2557   -1488.2557 
Loop time of 19.9413 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.333 ns/day, 5.539 hours/ns, 50.147 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.599     | 19.599     | 19.599     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055753   | 0.055753   | 0.055753   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.246      | 0.246      | 0.246      |   0.0 |  1.23
Other   |            | 0.04021    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5947 ave 5947 max 5947 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:  537442 ave 537442 max 537442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537442
Ave neighs/atom = 134.361
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.146377180697, Press = 7.23163593732064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -14915.81    -14915.81   -15076.479   -15076.479    310.82645    310.82645    68943.729    68943.729   -1488.2557   -1488.2557 
    9000   -14916.646   -14916.646   -15077.333   -15077.333    310.85963    310.85963    68861.175    68861.175    511.45348    511.45348 
Loop time of 16.9212 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.106 ns/day, 4.700 hours/ns, 59.098 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.636     | 16.636     | 16.636     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04042    | 0.04042    | 0.04042    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20484    | 0.20484    | 0.20484    |   0.0 |  1.21
Other   |            | 0.04007    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5925 ave 5925 max 5925 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:  537154 ave 537154 max 537154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537154
Ave neighs/atom = 134.288
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.442666383484, Press = 3.74239225755104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14916.646   -14916.646   -15077.333   -15077.333    310.85963    310.85963    68861.175    68861.175    511.45348    511.45348 
   10000   -14918.675   -14918.675   -15080.227   -15080.227    312.53289    312.53289      68891.6      68891.6   -693.28128   -693.28128 
Loop time of 15.9165 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.428 ns/day, 4.421 hours/ns, 62.828 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.601     | 15.601     | 15.601     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070551   | 0.070551   | 0.070551   |   0.0 |  0.44
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.20463    | 0.20463    | 0.20463    |   0.0 |  1.29
Other   |            | 0.04052    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5934 ave 5934 max 5934 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:  537318 ave 537318 max 537318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537318
Ave neighs/atom = 134.329
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.585222083986, Press = -1.73552921929874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14918.675   -14918.675   -15080.227   -15080.227    312.53289    312.53289      68891.6      68891.6   -693.28128   -693.28128 
   11000   -14913.164   -14913.164   -15074.263   -15074.263    311.65652    311.65652    68929.418    68929.418   -885.86186   -885.86186 
Loop time of 17.7395 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.870 ns/day, 4.928 hours/ns, 56.371 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.441     | 17.441     | 17.441     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060235   | 0.060235   | 0.060235   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21816    | 0.21816    | 0.21816    |   0.0 |  1.23
Other   |            | 0.01987    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5898 ave 5898 max 5898 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:  537324 ave 537324 max 537324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537324
Ave neighs/atom = 134.331
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.130785565959, Press = 1.30045808993664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14913.164   -14913.164   -15074.263   -15074.263    311.65652    311.65652    68929.418    68929.418   -885.86186   -885.86186 
   12000   -14910.357   -14910.357   -15071.905   -15071.905    312.52648    312.52648    68868.737    68868.737    1164.0007    1164.0007 
Loop time of 17.0048 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.081 ns/day, 4.724 hours/ns, 58.807 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.706     | 16.706     | 16.706     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040433   | 0.040433   | 0.040433   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.23836    | 0.23836    | 0.23836    |   0.0 |  1.40
Other   |            | 0.01971    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5926 ave 5926 max 5926 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:  537216 ave 537216 max 537216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537216
Ave neighs/atom = 134.304
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.136821873039, Press = -4.3172177126646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14910.357   -14910.357   -15071.905   -15071.905    312.52648    312.52648    68868.737    68868.737    1164.0007    1164.0007 
   13000   -14916.254   -14916.254   -15079.613   -15079.613    316.02926    316.02926    68892.358    68892.358   -535.13542   -535.13542 
Loop time of 19.9505 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.331 ns/day, 5.542 hours/ns, 50.124 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.583     | 19.583     | 19.583     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080976   | 0.080976   | 0.080976   |   0.0 |  0.41
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26567    | 0.26567    | 0.26567    |   0.0 |  1.33
Other   |            | 0.02091    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5998 ave 5998 max 5998 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:  537196 ave 537196 max 537196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537196
Ave neighs/atom = 134.299
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.079857168225, Press = 2.50422650165185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14916.254   -14916.254   -15079.613   -15079.613    316.02926    316.02926    68892.358    68892.358   -535.13542   -535.13542 
   14000   -14913.876   -14913.876   -15076.465   -15076.465    314.53985    314.53985    68881.172    68881.172     159.2571     159.2571 
Loop time of 23.3258 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.704 ns/day, 6.479 hours/ns, 42.871 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.798     | 22.798     | 22.798     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041196   | 0.041196   | 0.041196   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44587    | 0.44587    | 0.44587    |   0.0 |  1.91
Other   |            | 0.04024    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5913 ave 5913 max 5913 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:  537264 ave 537264 max 537264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537264
Ave neighs/atom = 134.316
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.187765253613, Press = -0.695522588767216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14913.876   -14913.876   -15076.465   -15076.465    314.53985    314.53985    68881.172    68881.172     159.2571     159.2571 
   15000   -14910.041   -14910.041   -15074.607   -15074.607    318.36299    318.36299    68881.907    68881.907    439.90702    439.90702 
Loop time of 23.4238 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.689 ns/day, 6.507 hours/ns, 42.692 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.958     | 22.958     | 22.958     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080438   | 0.080438   | 0.080438   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3656     | 0.3656     | 0.3656     |   0.0 |  1.56
Other   |            | 0.02014    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5913 ave 5913 max 5913 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:  537310 ave 537310 max 537310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537310
Ave neighs/atom = 134.327
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.283034688194, Press = -0.728547384993352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14910.041   -14910.041   -15074.607   -15074.607    318.36299    318.36299    68881.907    68881.907    439.90702    439.90702 
   16000   -14913.934   -14913.934   -15077.067   -15077.067    315.59257    315.59257    68900.305    68900.305   -482.15785   -482.15785 
Loop time of 22.7389 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.800 ns/day, 6.316 hours/ns, 43.977 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.252     | 22.252     | 22.252     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040893   | 0.040893   | 0.040893   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40627    | 0.40627    | 0.40627    |   0.0 |  1.79
Other   |            | 0.04016    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5931 ave 5931 max 5931 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:  537286 ave 537286 max 537286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537286
Ave neighs/atom = 134.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.232710758806, Press = -0.395879109790956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14913.934   -14913.934   -15077.067   -15077.067    315.59257    315.59257    68900.305    68900.305   -482.15785   -482.15785 
   17000   -14913.816   -14913.816   -15075.984   -15075.984    313.72455    313.72455    68813.988    68813.988    1868.7935    1868.7935 
Loop time of 23.0397 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.750 ns/day, 6.400 hours/ns, 43.403 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.52      | 22.52      | 22.52      |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042977   | 0.042977   | 0.042977   |   0.0 |  0.19
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.43679    | 0.43679    | 0.43679    |   0.0 |  1.90
Other   |            | 0.04039    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5955 ave 5955 max 5955 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:  537296 ave 537296 max 537296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537296
Ave neighs/atom = 134.324
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.164918946009, Press = -3.43454814094216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14913.816   -14913.816   -15075.984   -15075.984    313.72455    313.72455    68813.988    68813.988    1868.7935    1868.7935 
   18000   -14912.203   -14912.203   -15074.558   -15074.558    314.08613    314.08613    68952.088    68952.088   -1426.0495   -1426.0495 
Loop time of 22.3718 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.862 ns/day, 6.214 hours/ns, 44.699 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.905     | 21.905     | 21.905     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10082    | 0.10082    | 0.10082    |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3258     | 0.3258     | 0.3258     |   0.0 |  1.46
Other   |            | 0.04024    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5932 ave 5932 max 5932 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:  537484 ave 537484 max 537484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537484
Ave neighs/atom = 134.371
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.186090849225, Press = 1.55553727201047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14912.203   -14912.203   -15074.558   -15074.558    314.08613    314.08613    68952.088    68952.088   -1426.0495   -1426.0495 
   19000   -14911.702   -14911.702   -15074.071   -15074.071    314.11271    314.11271    68865.169    68865.169    888.21647    888.21647 
Loop time of 22.9695 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.762 ns/day, 6.380 hours/ns, 43.536 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.543     | 22.543     | 22.543     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16099    | 0.16099    | 0.16099    |   0.0 |  0.70
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24487    | 0.24487    | 0.24487    |   0.0 |  1.07
Other   |            | 0.0204     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5913 ave 5913 max 5913 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:  537092 ave 537092 max 537092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537092
Ave neighs/atom = 134.273
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.247375555601, Press = -2.40044572758382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14911.702   -14911.702   -15074.071   -15074.071    314.11271    314.11271    68865.169    68865.169    888.21647    888.21647 
   20000   -14912.785   -14912.785   -15077.387   -15077.387    318.43451    318.43451    68870.942    68870.942    291.27531    291.27531 
Loop time of 22.8952 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.774 ns/day, 6.360 hours/ns, 43.677 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.408     | 22.408     | 22.408     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080961   | 0.080961   | 0.080961   |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36632    | 0.36632    | 0.36632    |   0.0 |  1.60
Other   |            | 0.04021    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5926 ave 5926 max 5926 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:  537252 ave 537252 max 537252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537252
Ave neighs/atom = 134.313
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.150525702844, Press = 1.03490337062552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14912.785   -14912.785   -15077.387   -15077.387    318.43451    318.43451    68870.942    68870.942    291.27531    291.27531 
   21000   -14913.989   -14913.989   -15075.694   -15075.694    312.82899    312.82899    68858.799    68858.799    825.37508    825.37508 
Loop time of 24.2941 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.556 ns/day, 6.748 hours/ns, 41.162 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.818     | 23.818     | 23.818     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060907   | 0.060907   | 0.060907   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37551    | 0.37551    | 0.37551    |   0.0 |  1.55
Other   |            | 0.04017    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5918 ave 5918 max 5918 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:  537278 ave 537278 max 537278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537278
Ave neighs/atom = 134.32
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
68889.434001921

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0