# 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 4.089642539620402*${_u_distance}
variable latticeconst_converted equal 4.089642539620402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0896425396204
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000336885 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_ZhouWadleyJohnson_2001NISTretabulation_Ag__MO_505250810900_000
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 68399.9916688615    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9916688615*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9916688615 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11227.789   -11227.789   -11399.998   -11399.998       333.15       333.15    68399.992    68399.992    2689.2136    2689.2136 
    1000   -11031.321   -11031.321   -11210.041   -11210.041    345.74612    345.74612    70111.641    70111.641    267.38548    267.38548 
Loop time of 31.4052 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.751 ns/day, 8.724 hours/ns, 31.842 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    | 30.639     | 30.639     | 30.639     |   0.0 | 97.56
Neigh   | 0.056693   | 0.056693   | 0.056693   |   0.0 |  0.18
Comm    | 0.11285    | 0.11285    | 0.11285    |   0.0 |  0.36
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.49552    | 0.49552    | 0.49552    |   0.0 |  1.58
Other   |            | 0.1013     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8099 ave 8099 max 8099 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:  562262 ave 562262 max 562262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562262
Ave neighs/atom = 140.565
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11031.321   -11031.321   -11210.041   -11210.041    345.74612    345.74612    70111.641    70111.641    267.38548    267.38548 
    2000   -11054.825   -11054.825   -11223.584   -11223.584    326.47563    326.47563    69995.557    69995.557    193.10418    193.10418 
Loop time of 32.0777 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.693 ns/day, 8.910 hours/ns, 31.174 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.447     | 31.447     | 31.447     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11167    | 0.11167    | 0.11167    |   0.0 |  0.35
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43805    | 0.43805    | 0.43805    |   0.0 |  1.37
Other   |            | 0.08119    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8098 ave 8098 max 8098 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:  562990 ave 562990 max 562990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562990
Ave neighs/atom = 140.748
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11054.825   -11054.825   -11223.584   -11223.584    326.47563    326.47563    69995.557    69995.557    193.10418    193.10418 
    3000   -11041.584   -11041.584    -11216.17    -11216.17     337.7485     337.7485    70103.708    70103.708   -387.41717   -387.41717 
Loop time of 31.4461 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.748 ns/day, 8.735 hours/ns, 31.800 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    | 30.821     | 30.821     | 30.821     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16282    | 0.16282    | 0.16282    |   0.0 |  0.52
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.4004     | 0.4004     | 0.4004     |   0.0 |  1.27
Other   |            | 0.06172    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8136 ave 8136 max 8136 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:  562326 ave 562326 max 562326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562326
Ave neighs/atom = 140.582
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11041.584   -11041.584    -11216.17    -11216.17     337.7485     337.7485    70103.708    70103.708   -387.41717   -387.41717 
    4000   -11051.248   -11051.248   -11218.889   -11218.889    324.31168    324.31168    70050.802    70050.802   -75.742043   -75.742043 
Loop time of 31.9825 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.701 ns/day, 8.884 hours/ns, 31.267 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.371     | 31.371     | 31.371     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13198    | 0.13198    | 0.13198    |   0.0 |  0.41
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3779     | 0.3779     | 0.3779     |   0.0 |  1.18
Other   |            | 0.1013     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  562340 ave 562340 max 562340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562340
Ave neighs/atom = 140.585
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11051.248   -11051.248   -11218.889   -11218.889    324.31168    324.31168    70050.802    70050.802   -75.742043   -75.742043 
    5000   -11043.909   -11043.909   -11218.671   -11218.671    338.08965    338.08965    70006.568    70006.568    631.29425    631.29425 
Loop time of 31.0336 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.784 ns/day, 8.620 hours/ns, 32.223 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.441     | 30.441     | 30.441     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092183   | 0.092183   | 0.092183   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43909    | 0.43909    | 0.43909    |   0.0 |  1.41
Other   |            | 0.0615     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  562204 ave 562204 max 562204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562204
Ave neighs/atom = 140.551
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 = 333.677458059021, Press = -103.62505239392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11043.909   -11043.909   -11218.671   -11218.671    338.08965    338.08965    70006.568    70006.568    631.29425    631.29425 
    6000   -11048.223   -11048.223   -11220.709   -11220.709    333.68571    333.68571    70020.795    70020.795    192.79695    192.79695 
Loop time of 30.2256 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.396 hours/ns, 33.085 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    | 29.611     | 29.611     | 29.611     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071742   | 0.071742   | 0.071742   |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.48182    | 0.48182    | 0.48182    |   0.0 |  1.59
Other   |            | 0.06105    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8136 ave 8136 max 8136 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:  562662 ave 562662 max 562662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562662
Ave neighs/atom = 140.666
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 = 333.729852074157, Press = 15.6007123807709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11048.223   -11048.223   -11220.709   -11220.709    333.68571    333.68571    70020.795    70020.795    192.79695    192.79695 
    7000   -11049.084   -11049.084   -11219.465   -11219.465    329.61314    329.61314    70165.495    70165.495   -1832.6487   -1832.6487 
Loop time of 29.3684 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.942 ns/day, 8.158 hours/ns, 34.050 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.752     | 28.752     | 28.752     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11194    | 0.11194    | 0.11194    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42241    | 0.42241    | 0.42241    |   0.0 |  1.44
Other   |            | 0.08169    |            |       |  0.28

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:  562206 ave 562206 max 562206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562206
Ave neighs/atom = 140.552
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 = 333.096814557316, Press = 3.0226242749179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11049.084   -11049.084   -11219.465   -11219.465    329.61314    329.61314    70165.495    70165.495   -1832.6487   -1832.6487 
    8000   -11045.646   -11045.646   -11217.684   -11217.684       332.82       332.82    70074.346    70074.346   -207.48728   -207.48728 
Loop time of 31.8649 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.711 ns/day, 8.851 hours/ns, 31.382 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.27      | 31.27      | 31.27      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13155    | 0.13155    | 0.13155    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40191    | 0.40191    | 0.40191    |   0.0 |  1.26
Other   |            | 0.06124    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8128 ave 8128 max 8128 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:  561762 ave 561762 max 561762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561762
Ave neighs/atom = 140.44
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 = 333.322005969446, Press = -9.83589232076532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11045.646   -11045.646   -11217.684   -11217.684       332.82       332.82    70074.346    70074.346   -207.48728   -207.48728 
    9000   -11046.028   -11046.028   -11219.176   -11219.176     334.9666     334.9666    69998.325    69998.325    683.62606    683.62606 
Loop time of 34.4603 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.507 ns/day, 9.572 hours/ns, 29.019 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.702     | 33.702     | 33.702     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15113    | 0.15113    | 0.15113    |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.56608    | 0.56608    | 0.56608    |   0.0 |  1.64
Other   |            | 0.04073    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  562416 ave 562416 max 562416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562416
Ave neighs/atom = 140.604
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 = 332.833275404808, Press = -2.48998390071478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11046.028   -11046.028   -11219.176   -11219.176     334.9666     334.9666    69998.325    69998.325    683.62606    683.62606 
   10000   -11049.796   -11049.796   -11220.397   -11220.397    330.03852    330.03852    69960.136    69960.136    1038.0572    1038.0572 
Loop time of 34.7721 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.485 ns/day, 9.659 hours/ns, 28.759 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.957     | 33.957     | 33.957     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14208    | 0.14208    | 0.14208    |   0.0 |  0.41
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.63171    | 0.63171    | 0.63171    |   0.0 |  1.82
Other   |            | 0.0412     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  562408 ave 562408 max 562408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562408
Ave neighs/atom = 140.602
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 = 333.036381398534, Press = 6.05609753102558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11049.796   -11049.796   -11220.397   -11220.397    330.03852    330.03852    69960.136    69960.136    1038.0572    1038.0572 
   11000   -11046.305   -11046.305   -11220.765   -11220.765    337.50491    337.50491    70115.047    70115.047   -1078.6099   -1078.6099 
Loop time of 34.5543 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.598 hours/ns, 28.940 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.987     | 33.987     | 33.987     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1734     | 0.1734     | 0.1734     |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36102    | 0.36102    | 0.36102    |   0.0 |  1.04
Other   |            | 0.03315    |            |       |  0.10

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:  562552 ave 562552 max 562552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562552
Ave neighs/atom = 140.638
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 = 333.125019330354, Press = 4.2968451031915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11046.305   -11046.305   -11220.765   -11220.765    337.50491    337.50491    70115.047    70115.047   -1078.6099   -1078.6099 
   12000   -11049.382   -11049.382   -11220.256   -11220.256    330.56694    330.56694    70003.613    70003.613    413.61775    413.61775 
Loop time of 34.6055 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.497 ns/day, 9.613 hours/ns, 28.897 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.842     | 33.842     | 33.842     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23211    | 0.23211    | 0.23211    |   0.0 |  0.67
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.51011    | 0.51011    | 0.51011    |   0.0 |  1.47
Other   |            | 0.02105    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8129 ave 8129 max 8129 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:  562076 ave 562076 max 562076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562076
Ave neighs/atom = 140.519
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 = 333.101139977274, Press = -2.91242293945171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11049.382   -11049.382   -11220.256   -11220.256    330.56694    330.56694    70003.613    70003.613    413.61775    413.61775 
   13000   -11050.225   -11050.225   -11220.854   -11220.854     330.0935     330.0935    69980.575    69980.575    682.87566    682.87566 
Loop time of 34.6958 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.490 ns/day, 9.638 hours/ns, 28.822 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.009     | 34.009     | 34.009     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19302    | 0.19302    | 0.19302    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45267    | 0.45267    | 0.45267    |   0.0 |  1.30
Other   |            | 0.04137    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  562344 ave 562344 max 562344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562344
Ave neighs/atom = 140.586
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 = 333.123524252855, Press = 1.1968784453059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11050.225   -11050.225   -11220.854   -11220.854     330.0935     330.0935    69980.575    69980.575    682.87566    682.87566 
   14000   -11041.965   -11041.965   -11214.202   -11214.202    333.20263    333.20263    70110.535    70110.535   -307.05474   -307.05474 
Loop time of 34.6855 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.491 ns/day, 9.635 hours/ns, 28.830 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.85      | 33.85      | 33.85      |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23245    | 0.23245    | 0.23245    |   0.0 |  0.67
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.52174    | 0.52174    | 0.52174    |   0.0 |  1.50
Other   |            | 0.08175    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8132 ave 8132 max 8132 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:  562442 ave 562442 max 562442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562442
Ave neighs/atom = 140.611
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 = 333.308455898387, Press = -4.48417825631237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11041.965   -11041.965   -11214.202   -11214.202    333.20263    333.20263    70110.535    70110.535   -307.05474   -307.05474 
   15000   -11049.196   -11049.196   -11222.259   -11222.259    334.80085    334.80085    70016.597    70016.597    133.28297    133.28297 
Loop time of 34.4422 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.509 ns/day, 9.567 hours/ns, 29.034 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.781     | 33.781     | 33.781     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.171      | 0.171      | 0.171      |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38909    | 0.38909    | 0.38909    |   0.0 |  1.13
Other   |            | 0.1007     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  562530 ave 562530 max 562530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562530
Ave neighs/atom = 140.632
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 = 333.321369839395, Press = -0.471981825189277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11049.196   -11049.196   -11222.259   -11222.259    334.80085    334.80085    70016.597    70016.597    133.28297    133.28297 
   16000   -11044.556   -11044.556   -11219.087   -11219.087    337.64111    337.64111    70035.968    70035.968    173.49791    173.49791 
Loop time of 34.8359 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.480 ns/day, 9.677 hours/ns, 28.706 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.147     | 34.147     | 34.147     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13231    | 0.13231    | 0.13231    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51517    | 0.51517    | 0.51517    |   0.0 |  1.48
Other   |            | 0.04132    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  562450 ave 562450 max 562450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562450
Ave neighs/atom = 140.613
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 = 333.330535952106, Press = 3.15067646137779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11044.556   -11044.556   -11219.087   -11219.087    337.64111    337.64111    70035.968    70035.968    173.49791    173.49791 
   17000   -11048.404   -11048.404   -11221.698   -11221.698    335.24906    335.24906     70081.06     70081.06   -775.69419   -775.69419 
Loop time of 34.5625 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.601 hours/ns, 28.933 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.749     | 33.749     | 33.749     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15121    | 0.15121    | 0.15121    |   0.0 |  0.44
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.52132    | 0.52132    | 0.52132    |   0.0 |  1.51
Other   |            | 0.141      |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  562346 ave 562346 max 562346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562346
Ave neighs/atom = 140.587
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 = 333.436679873442, Press = -2.12756364689852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11048.404   -11048.404   -11221.698   -11221.698    335.24906    335.24906     70081.06     70081.06   -775.69419   -775.69419 
   18000     -11048.8     -11048.8   -11222.895   -11222.895    336.80042    336.80042    69961.238    69961.238    927.56473    927.56473 
Loop time of 34.4148 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.511 ns/day, 9.560 hours/ns, 29.057 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.784     | 33.784     | 33.784     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15026    | 0.15026    | 0.15026    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43969    | 0.43969    | 0.43969    |   0.0 |  1.28
Other   |            | 0.0403     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  562216 ave 562216 max 562216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562216
Ave neighs/atom = 140.554
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 = 333.219192646772, Press = 2.70356754252348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000     -11048.8     -11048.8   -11222.895   -11222.895    336.80042    336.80042    69961.238    69961.238    927.56473    927.56473 
   19000   -11045.272   -11045.272   -11217.914   -11217.914    333.98719    333.98719     70077.48     70077.48   -341.89683   -341.89683 
Loop time of 34.537 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.502 ns/day, 9.594 hours/ns, 28.954 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.712     | 33.712     | 33.712     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17204    | 0.17204    | 0.17204    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55158    | 0.55158    | 0.55158    |   0.0 |  1.60
Other   |            | 0.1012     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8145 ave 8145 max 8145 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:  562792 ave 562792 max 562792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562792
Ave neighs/atom = 140.698
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 = 333.204108839854, Press = 2.20381480022661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11045.272   -11045.272   -11217.914   -11217.914    333.98719    333.98719     70077.48     70077.48   -341.89683   -341.89683 
   20000   -11050.809   -11050.809   -11219.335   -11219.335      326.026      326.026     70058.79     70058.79    -235.0516    -235.0516 
Loop time of 34.4836 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.506 ns/day, 9.579 hours/ns, 28.999 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.929     | 33.929     | 33.929     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15222    | 0.15222    | 0.15222    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32092    | 0.32092    | 0.32092    |   0.0 |  0.93
Other   |            | 0.08104    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8144 ave 8144 max 8144 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:  562190 ave 562190 max 562190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562190
Ave neighs/atom = 140.548
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 = 333.16639859662, Press = -1.17210029067049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11050.809   -11050.809   -11219.335   -11219.335      326.026      326.026     70058.79     70058.79    -235.0516    -235.0516 
   21000   -11049.357   -11049.357   -11222.385   -11222.385    334.73485    334.73485    69948.823    69948.823    1030.8199    1030.8199 
Loop time of 34.7084 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.489 ns/day, 9.641 hours/ns, 28.811 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.95      | 33.95      | 33.95      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15248    | 0.15248    | 0.15248    |   0.0 |  0.44
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.52485    | 0.52485    | 0.52485    |   0.0 |  1.51
Other   |            | 0.08115    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8111 ave 8111 max 8111 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:  562372 ave 562372 max 562372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562372
Ave neighs/atom = 140.593
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
70048.1638331974

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0