# 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 4.089974194765093*${_u_distance}
variable latticeconst_converted equal 4.089974194765093*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08997419476509
Lattice spacing in x,y,z = 4.08997 4.08997 4.08997
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000447989 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairHybrid_PdAgH__MO_104806802344_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68416.6339905204    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*1*${_u_distance})
variable      V0_metal equal 68416.6339905204/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68416.6339905204*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68416.6339905204 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11227.845   -11227.845   -11400.054   -11400.054       333.15       333.15    68416.634    68416.634    2688.5331    2688.5331 
    1000   -11049.318   -11049.318   -11224.804   -11224.804    339.48891    339.48891    69873.809    69873.809   -183.30169   -183.30169 
Loop time of 26.2265 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.294 ns/day, 7.285 hours/ns, 38.129 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.769     | 25.769     | 25.769     |   0.0 | 98.25
Neigh   | 0.035986   | 0.035986   | 0.035986   |   0.0 |  0.14
Comm    | 0.077727   | 0.077727   | 0.077727   |   0.0 |  0.30
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.32431    | 0.32431    | 0.32431    |   0.0 |  1.24
Other   |            | 0.01974    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  533402 ave 533402 max 533402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533402
Ave neighs/atom = 133.351
Neighbor list builds = 1
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   -11049.318   -11049.318   -11224.804   -11224.804    339.48891    339.48891    69873.809    69873.809   -183.30169   -183.30169 
    2000   -11065.535   -11065.535   -11234.645   -11234.645    327.15487    327.15487    69798.608    69798.608   -202.71448   -202.71448 
Loop time of 28.0679 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.078 ns/day, 7.797 hours/ns, 35.628 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.543     | 27.543     | 27.543     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16761    | 0.16761    | 0.16761    |   0.0 |  0.60
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33685    | 0.33685    | 0.33685    |   0.0 |  1.20
Other   |            | 0.01994    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  533654 ave 533654 max 533654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533654
Ave neighs/atom = 133.413
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   -11065.535   -11065.535   -11234.645   -11234.645    327.15487    327.15487    69798.608    69798.608   -202.71448   -202.71448 
    3000   -11055.166   -11055.166   -11231.128   -11231.128    340.40912    340.40912    69776.098    69776.098    730.05402    730.05402 
Loop time of 28.4827 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.033 ns/day, 7.912 hours/ns, 35.109 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.826     | 27.826     | 27.826     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11797    | 0.11797    | 0.11797    |   0.0 |  0.41
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.49852    | 0.49852    | 0.49852    |   0.0 |  1.75
Other   |            | 0.04049    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  534552 ave 534552 max 534552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534552
Ave neighs/atom = 133.638
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11055.166   -11055.166   -11231.128   -11231.128    340.40912    340.40912    69776.098    69776.098    730.05402    730.05402 
    4000    -11060.43    -11060.43    -11233.83    -11233.83    335.45555    335.45555    69802.564    69802.564   -67.293055   -67.293055 
Loop time of 26.7392 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.231 ns/day, 7.428 hours/ns, 37.398 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.152     | 26.152     | 26.152     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11855    | 0.11855    | 0.11855    |   0.0 |  0.44
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.36762    | 0.36762    | 0.36762    |   0.0 |  1.37
Other   |            | 0.1007     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  534268 ave 534268 max 534268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534268
Ave neighs/atom = 133.567
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -11060.43    -11060.43    -11233.83    -11233.83    335.45555    335.45555    69802.564    69802.564   -67.293055   -67.293055 
    5000   -11064.137   -11064.137   -11233.724   -11233.724    328.07824    328.07824    69790.175    69790.175    83.903788    83.903788 
Loop time of 27.5356 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.138 ns/day, 7.649 hours/ns, 36.317 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.19      | 27.19      | 27.19      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098183   | 0.098183   | 0.098183   |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22725    | 0.22725    | 0.22725    |   0.0 |  0.83
Other   |            | 0.02008    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5879 ave 5879 max 5879 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:  534422 ave 534422 max 534422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534422
Ave neighs/atom = 133.606
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 = 330.907238702634, Press = -503.851038528851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11064.137   -11064.137   -11233.724   -11233.724    328.07824    328.07824    69790.175    69790.175    83.903788    83.903788 
    6000   -11055.713   -11055.713    -11231.22    -11231.22    339.53111    339.53111    69897.374    69897.374   -1191.8331   -1191.8331 
Loop time of 28.2911 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.054 ns/day, 7.859 hours/ns, 35.347 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.9       | 27.9       | 27.9       |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038135   | 0.038135   | 0.038135   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31224    | 0.31224    | 0.31224    |   0.0 |  1.10
Other   |            | 0.04041    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  534426 ave 534426 max 534426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534426
Ave neighs/atom = 133.607
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.035501316194, Press = -34.5911058463809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11055.713   -11055.713    -11231.22    -11231.22    339.53111    339.53111    69897.374    69897.374   -1191.8331   -1191.8331 
    7000   -11063.307   -11063.307   -11236.203   -11236.203       334.48       334.48    69736.185    69736.185    561.81178    561.81178 
Loop time of 27.3608 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.158 ns/day, 7.600 hours/ns, 36.549 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.877     | 26.877     | 26.877     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058323   | 0.058323   | 0.058323   |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36027    | 0.36027    | 0.36027    |   0.0 |  1.32
Other   |            | 0.0647     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  534218 ave 534218 max 534218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534218
Ave neighs/atom = 133.554
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.910956912401, Press = -3.18953830725384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11063.307   -11063.307   -11236.203   -11236.203       334.48       334.48    69736.185    69736.185    561.81178    561.81178 
    8000   -11056.677   -11056.677   -11232.534   -11232.534    340.20651    340.20651    69937.313    69937.313   -2024.6481   -2024.6481 
Loop time of 27.13 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.185 ns/day, 7.536 hours/ns, 36.860 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.688     | 26.688     | 26.688     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03772    | 0.03772    | 0.03772    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38379    | 0.38379    | 0.38379    |   0.0 |  1.41
Other   |            | 0.02042    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  534454 ave 534454 max 534454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534454
Ave neighs/atom = 133.613
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.684971382854, Press = -10.5705411500964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11056.677   -11056.677   -11232.534   -11232.534    340.20651    340.20651    69937.313    69937.313   -2024.6481   -2024.6481 
    9000   -11065.898   -11065.898   -11233.885   -11233.885    324.98152    324.98152    69681.575    69681.575    1775.9006    1775.9006 
Loop time of 27.5484 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.136 ns/day, 7.652 hours/ns, 36.300 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.977     | 26.977     | 26.977     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12849    | 0.12849    | 0.12849    |   0.0 |  0.47
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.42304    | 0.42304    | 0.42304    |   0.0 |  1.54
Other   |            | 0.02029    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  534052 ave 534052 max 534052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534052
Ave neighs/atom = 133.513
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.535788639731, Press = -5.32851321900815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11065.898   -11065.898   -11233.885   -11233.885    324.98152    324.98152    69681.575    69681.575    1775.9006    1775.9006 
   10000   -11058.955   -11058.955   -11230.588   -11230.588    332.03607    332.03607    69821.997    69821.997   -23.055733   -23.055733 
Loop time of 28.2238 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.061 ns/day, 7.840 hours/ns, 35.431 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.633     | 27.633     | 27.633     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097986   | 0.097986   | 0.097986   |   0.0 |  0.35
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.41202    | 0.41202    | 0.41202    |   0.0 |  1.46
Other   |            | 0.08033    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 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:  534792 ave 534792 max 534792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534792
Ave neighs/atom = 133.698
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.528255079815, Press = -6.19250668814907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11058.955   -11058.955   -11230.588   -11230.588    332.03607    332.03607    69821.997    69821.997   -23.055733   -23.055733 
   11000   -11064.206   -11064.206    -11231.87    -11231.87    324.35805    324.35805    69801.282    69801.282    83.464972    83.464972 
Loop time of 27.3872 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.155 ns/day, 7.608 hours/ns, 36.513 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.705     | 26.705     | 26.705     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11787    | 0.11787    | 0.11787    |   0.0 |  0.43
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.48333    | 0.48333    | 0.48333    |   0.0 |  1.76
Other   |            | 0.08051    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  534120 ave 534120 max 534120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534120
Ave neighs/atom = 133.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.846976102907, Press = -0.716953523364895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11064.206   -11064.206    -11231.87    -11231.87    324.35805    324.35805    69801.282    69801.282    83.464972    83.464972 
   12000   -11060.576   -11060.576   -11233.056   -11233.056    333.67479    333.67479    69796.284    69796.284    95.734896    95.734896 
Loop time of 25.5235 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.385 ns/day, 7.090 hours/ns, 39.180 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.085     | 25.085     | 25.085     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037368   | 0.037368   | 0.037368   |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36114    | 0.36114    | 0.36114    |   0.0 |  1.41
Other   |            | 0.04       |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  534528 ave 534528 max 534528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534528
Ave neighs/atom = 133.632
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.941188244607, Press = -9.0609706761671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11060.576   -11060.576   -11233.056   -11233.056    333.67479    333.67479    69796.284    69796.284    95.734896    95.734896 
   13000   -11059.834   -11059.834   -11230.519   -11230.519    330.20169    330.20169    69912.289    69912.289   -1452.7523   -1452.7523 
Loop time of 26.2296 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.294 ns/day, 7.286 hours/ns, 38.125 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.58      | 25.58      | 25.58      |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13806    | 0.13806    | 0.13806    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37078    | 0.37078    | 0.37078    |   0.0 |  1.41
Other   |            | 0.1408     |            |       |  0.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  534386 ave 534386 max 534386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534386
Ave neighs/atom = 133.596
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.158483794416, Press = 2.8257872592461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11059.834   -11059.834   -11230.519   -11230.519    330.20169    330.20169    69912.289    69912.289   -1452.7523   -1452.7523 
   14000   -11055.744   -11055.744    -11230.26    -11230.26    337.61423    337.61423    69819.007    69819.007    137.97774    137.97774 
Loop time of 26.2502 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.291 ns/day, 7.292 hours/ns, 38.095 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.351     | 25.351     | 25.351     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1377     | 0.1377     | 0.1377     |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.66176    | 0.66176    | 0.66176    |   0.0 |  2.52
Other   |            | 0.1002     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  534134 ave 534134 max 534134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534134
Ave neighs/atom = 133.534
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.158712601983, Press = -2.2172467946744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11055.744   -11055.744    -11230.26    -11230.26    337.61423    337.61423    69819.007    69819.007    137.97774    137.97774 
   15000   -11060.127   -11060.127   -11231.647   -11231.647    331.81738    331.81738    69820.526    69820.526   -166.46904   -166.46904 
Loop time of 27.2824 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.167 ns/day, 7.578 hours/ns, 36.654 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.802     | 26.802     | 26.802     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038035   | 0.038035   | 0.038035   |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.38202    | 0.38202    | 0.38202    |   0.0 |  1.40
Other   |            | 0.06041    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  534122 ave 534122 max 534122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534122
Ave neighs/atom = 133.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.172062765185, Press = -3.69680578254702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11060.127   -11060.127   -11231.647   -11231.647    331.81738    331.81738    69820.526    69820.526   -166.46904   -166.46904 
   16000   -11062.249   -11062.249   -11233.573   -11233.573    331.43758    331.43758    69753.639    69753.639    669.99548    669.99548 
Loop time of 26.0995 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.310 ns/day, 7.250 hours/ns, 38.315 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.46      | 25.46      | 25.46      |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17743    | 0.17743    | 0.17743    |   0.0 |  0.68
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44181    | 0.44181    | 0.44181    |   0.0 |  1.69
Other   |            | 0.02026    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  534068 ave 534068 max 534068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534068
Ave neighs/atom = 133.517
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.119773833957, Press = -0.458595108345238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11062.249   -11062.249   -11233.573   -11233.573    331.43758    331.43758    69753.639    69753.639    669.99548    669.99548 
   17000   -11058.663   -11058.663   -11231.182   -11231.182    333.74867    333.74867    69866.598    69866.598   -798.23526   -798.23526 
Loop time of 26.0469 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.317 ns/day, 7.235 hours/ns, 38.392 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.364     | 25.364     | 25.364     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13708    | 0.13708    | 0.13708    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40712    | 0.40712    | 0.40712    |   0.0 |  1.56
Other   |            | 0.1383     |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  534694 ave 534694 max 534694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534694
Ave neighs/atom = 133.673
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.099807234377, Press = -2.22861042647267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11058.663   -11058.663   -11231.182   -11231.182    333.74867    333.74867    69866.598    69866.598   -798.23526   -798.23526 
   18000   -11063.393   -11063.393   -11235.705   -11235.705    333.35035    333.35035    69765.195    69765.195    248.71974    248.71974 
Loop time of 26.0106 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.322 ns/day, 7.225 hours/ns, 38.446 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.542     | 25.542     | 25.542     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097866   | 0.097866   | 0.097866   |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31089    | 0.31089    | 0.31089    |   0.0 |  1.20
Other   |            | 0.06024    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5876 ave 5876 max 5876 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:  534174 ave 534174 max 534174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534174
Ave neighs/atom = 133.543
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.928317099556, Press = -2.57642397779473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11063.393   -11063.393   -11235.705   -11235.705    333.35035    333.35035    69765.195    69765.195    248.71974    248.71974 
   19000   -11058.291   -11058.291   -11231.257   -11231.257    334.61612    334.61612    69817.227    69817.227     37.17316     37.17316 
Loop time of 26.7263 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.233 ns/day, 7.424 hours/ns, 37.416 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.994     | 25.994     | 25.994     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057618   | 0.057618   | 0.057618   |   0.0 |  0.22
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.57465    | 0.57465    | 0.57465    |   0.0 |  2.15
Other   |            | 0.1003     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  534548 ave 534548 max 534548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534548
Ave neighs/atom = 133.637
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.854667468807, Press = -0.208496247068572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11058.291   -11058.291   -11231.257   -11231.257    334.61612    334.61612    69817.227    69817.227     37.17316     37.17316 
   20000   -11056.108   -11056.108   -11227.645   -11227.645    331.84864    331.84864    69755.392    69755.392     1381.704     1381.704 
Loop time of 26.4179 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.271 ns/day, 7.338 hours/ns, 37.853 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.848     | 25.848     | 25.848     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1286     | 0.1286     | 0.1286     |   0.0 |  0.49
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.42162    | 0.42162    | 0.42162    |   0.0 |  1.60
Other   |            | 0.02005    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5872 ave 5872 max 5872 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:  534362 ave 534362 max 534362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534362
Ave neighs/atom = 133.59
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
69808.1029875716

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0