# 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 4.08964262008667*${_u_distance}
variable latticeconst_converted equal 4.08964262008667*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08964262008667
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 = 0.0104961 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_ZhouJohnsonWadley_2004_Ag__MO_947112899505_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 68399.9957062992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*${_u_distance})
variable      V0_metal equal 68399.9957062992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9957062992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9957062992 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    68399.996    68399.996    2689.1828    2689.1828 
    1000   -11031.321   -11031.321   -11210.041   -11210.041    345.74592    345.74592    70111.641    70111.641    267.43031    267.43031 
Loop time of 31.5197 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.741 ns/day, 8.755 hours/ns, 31.726 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    | 30.794     | 30.794     | 30.794     |   0.0 | 97.70
Neigh   | 0.056229   | 0.056229   | 0.056229   |   0.0 |  0.18
Comm    | 0.091168   | 0.091168   | 0.091168   |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.41695    | 0.41695    | 0.41695    |   0.0 |  1.32
Other   |            | 0.1613     |            |       |  0.51

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    345.74592    345.74592    70111.641    70111.641    267.43031    267.43031 
    2000   -11054.825   -11054.825   -11223.584   -11223.584    326.47531    326.47531    69995.546    69995.546      193.235      193.235 
Loop time of 30.4088 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.841 ns/day, 8.447 hours/ns, 32.885 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    | 29.747     | 29.747     | 29.747     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13172    | 0.13172    | 0.13172    |   0.0 |  0.43
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.48866    | 0.48866    | 0.48866    |   0.0 |  1.61
Other   |            | 0.04146    |            |       |  0.14

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:  562992 ave 562992 max 562992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562992
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    326.47531    326.47531    69995.546    69995.546      193.235      193.235 
    3000   -11041.584   -11041.584   -11216.169   -11216.169    337.74785    337.74785    70103.712    70103.712   -387.46979   -387.46979 
Loop time of 31.5476 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.739 ns/day, 8.763 hours/ns, 31.698 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.993     | 30.993     | 30.993     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15164    | 0.15164    | 0.15164    |   0.0 |  0.48
Output  | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 |   0.0 |  0.00
Modify  | 0.34193    | 0.34193    | 0.34193    |   0.0 |  1.08
Other   |            | 0.06126    |            |       |  0.19

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   -11216.169   -11216.169    337.74785    337.74785    70103.712    70103.712   -387.46979   -387.46979 
    4000   -11051.248   -11051.248   -11218.889   -11218.889    324.31224    324.31224    70050.801    70050.801   -75.719997   -75.719997 
Loop time of 31.2254 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.674 hours/ns, 32.025 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.613     | 30.613     | 30.613     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11394    | 0.11394    | 0.11394    |   0.0 |  0.36
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.417      | 0.417      | 0.417      |   0.0 |  1.34
Other   |            | 0.08147    |            |       |  0.26

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:  562342 ave 562342 max 562342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562342
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    324.31224    324.31224    70050.801    70050.801   -75.719997   -75.719997 
    5000   -11043.909   -11043.909   -11218.672   -11218.672    338.09105    338.09105    70006.569    70006.569    631.20535    631.20535 
Loop time of 30.8943 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.797 ns/day, 8.582 hours/ns, 32.368 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    | 30.13      | 30.13      | 30.13      |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19164    | 0.19164    | 0.19164    |   0.0 |  0.62
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51152    | 0.51152    | 0.51152    |   0.0 |  1.66
Other   |            | 0.06138    |            |       |  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 = 333.675765236637, Press = -103.803501819882
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   -11218.672   -11218.672    338.09105    338.09105    70006.569    70006.569    631.20535    631.20535 
    6000   -11048.223   -11048.223   -11220.708   -11220.708    333.68481    333.68481    70020.753    70020.753    193.40872    193.40872 
Loop time of 29.5061 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.928 ns/day, 8.196 hours/ns, 33.891 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.847     | 28.847     | 28.847     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13182    | 0.13182    | 0.13182    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50602    | 0.50602    | 0.50602    |   0.0 |  1.71
Other   |            | 0.02113    |            |       |  0.07

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:  562658 ave 562658 max 562658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562658
Ave neighs/atom = 140.665
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 = 333.729619684816, Press = 15.5986306320252
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   -11220.708   -11220.708    333.68481    333.68481    70020.753    70020.753    193.40872    193.40872 
    7000   -11049.085   -11049.085   -11219.464   -11219.464      329.611      329.611    70165.599    70165.599   -1834.1108   -1834.1108 
Loop time of 30.6625 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.818 ns/day, 8.517 hours/ns, 32.613 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    | 30.052     | 30.052     | 30.052     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14176    | 0.14176    | 0.14176    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37732    | 0.37732    | 0.37732    |   0.0 |  1.23
Other   |            | 0.09164    |            |       |  0.30

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:  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 = 333.096608457679, Press = 3.02381600810588
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   -11049.085   -11049.085   -11219.464   -11219.464      329.611      329.611    70165.599    70165.599   -1834.1108   -1834.1108 
    8000   -11045.645   -11045.645   -11217.683   -11217.683    332.82013    332.82013     70074.49     70074.49   -209.35371   -209.35371 
Loop time of 30.9164 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.795 ns/day, 8.588 hours/ns, 32.345 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.259     | 30.259     | 30.259     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1117     | 0.1117     | 0.1117     |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48398    | 0.48398    | 0.48398    |   0.0 |  1.57
Other   |            | 0.06143    |            |       |  0.20

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:  561754 ave 561754 max 561754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561754
Ave neighs/atom = 140.439
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 = 333.321989065557, Press = -9.81930752335023
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   -11045.645   -11045.645   -11217.683   -11217.683    332.82013    332.82013     70074.49     70074.49   -209.35371   -209.35371 
    9000   -11046.042   -11046.042   -11219.185   -11219.185    334.95826    334.95826    69998.306    69998.306    682.66605    682.66605 
Loop time of 29.6072 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.918 ns/day, 8.224 hours/ns, 33.776 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.035     | 29.035     | 29.035     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08556    | 0.08556    | 0.08556    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44531    | 0.44531    | 0.44531    |   0.0 |  1.50
Other   |            | 0.04112    |            |       |  0.14

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:  562418 ave 562418 max 562418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562418
Ave neighs/atom = 140.605
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 = 332.832613919537, Press = -2.51784003034502
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   -11046.042   -11046.042   -11219.185   -11219.185    334.95826    334.95826    69998.306    69998.306    682.66605    682.66605 
   10000    -11049.78    -11049.78   -11220.402   -11220.402    330.07925    330.07925    69959.647    69959.647    1045.0348    1045.0348 
Loop time of 30.2207 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.395 hours/ns, 33.090 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.615     | 29.615     | 29.615     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13136    | 0.13136    | 0.13136    |   0.0 |  0.43
Output  | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 |   0.0 |  0.00
Modify  | 0.43262    | 0.43262    | 0.43262    |   0.0 |  1.43
Other   |            | 0.04157    |            |       |  0.14

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:  562404 ave 562404 max 562404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562404
Ave neighs/atom = 140.601
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 = 333.038470175341, Press = 6.0930025404742
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    -11049.78    -11049.78   -11220.402   -11220.402    330.07925    330.07925    69959.647    69959.647    1045.0348    1045.0348 
   11000   -11046.874   -11046.874   -11221.028   -11221.028     336.9121     336.9121    70125.845    70125.845   -1267.1507   -1267.1507 
Loop time of 30.6555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.818 ns/day, 8.515 hours/ns, 32.621 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.03      | 30.03      | 30.03      |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09126    | 0.09126    | 0.09126    |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.433      | 0.433      | 0.433      |   0.0 |  1.41
Other   |            | 0.1014     |            |       |  0.33

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:  562560 ave 562560 max 562560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562560
Ave neighs/atom = 140.64
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 = 332.780403199963, Press = 5.253459561553
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   -11046.874   -11046.874   -11221.028   -11221.028     336.9121     336.9121    70125.845    70125.845   -1267.1507   -1267.1507 
   12000   -11047.624   -11047.624    -11219.28    -11219.28    332.08107    332.08107    70005.446    70005.446    511.52926    511.52926 
Loop time of 30.1818 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.863 ns/day, 8.384 hours/ns, 33.133 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    | 29.666     | 29.666     | 29.666     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15159    | 0.15159    | 0.15159    |   0.0 |  0.50
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.26249    | 0.26249    | 0.26249    |   0.0 |  0.87
Other   |            | 0.1013     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8131 ave 8131 max 8131 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:  562020 ave 562020 max 562020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562020
Ave neighs/atom = 140.505
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 = 332.788018889783, Press = -3.3055821868372
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   -11047.624   -11047.624    -11219.28    -11219.28    332.08107    332.08107    70005.446    70005.446    511.52926    511.52926 
   13000   -11046.378   -11046.378   -11218.728   -11218.728     333.4236     333.4236    70009.207    70009.207    524.29826    524.29826 
Loop time of 31.3599 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.755 ns/day, 8.711 hours/ns, 31.888 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    | 30.705     | 30.705     | 30.705     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13151    | 0.13151    | 0.13151    |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45199    | 0.45199    | 0.45199    |   0.0 |  1.44
Other   |            | 0.07147    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8142 ave 8142 max 8142 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:  562350 ave 562350 max 562350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562350
Ave neighs/atom = 140.588
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 = 332.887925317091, Press = 1.75514954761393
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   -11046.378   -11046.378   -11218.728   -11218.728     333.4236     333.4236    70009.207    70009.207    524.29826    524.29826 
   14000   -11045.113   -11045.113   -11216.228   -11216.228    331.03328    331.03328    70067.278    70067.278    76.475763    76.475763 
Loop time of 30.4311 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.839 ns/day, 8.453 hours/ns, 32.861 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    | 29.856     | 29.856     | 29.856     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16159    | 0.16159    | 0.16159    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37219    | 0.37219    | 0.37219    |   0.0 |  1.22
Other   |            | 0.04117    |            |       |  0.14

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:  562384 ave 562384 max 562384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562384
Ave neighs/atom = 140.596
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 = 332.861047779021, Press = -4.34609084706242
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   -11045.113   -11045.113   -11216.228   -11216.228    331.03328    331.03328    70067.278    70067.278    76.475763    76.475763 
   15000   -11046.498   -11046.498   -11220.598   -11220.598    336.80946    336.80946    70042.604    70042.604   -36.322616   -36.322616 
Loop time of 31.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.778 ns/day, 8.639 hours/ns, 32.153 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    | 30.619     | 30.619     | 30.619     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075381   | 0.075381   | 0.075381   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.34452    | 0.34452    | 0.34452    |   0.0 |  1.11
Other   |            | 0.06159    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8150 ave 8150 max 8150 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:  562672 ave 562672 max 562672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562672
Ave neighs/atom = 140.668
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 = 332.88485381574, Press = -1.0212618496248
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   -11046.498   -11046.498   -11220.598   -11220.598    336.80946    336.80946    70042.604    70042.604   -36.322616   -36.322616 
   16000   -11045.897   -11045.897     -11220.2     -11220.2     337.2002     337.2002    70029.478    70029.478    132.68967    132.68967 
Loop time of 29.8331 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.896 ns/day, 8.287 hours/ns, 33.520 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    | 29.289     | 29.289     | 29.289     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10178    | 0.10178    | 0.10178    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36119    | 0.36119    | 0.36119    |   0.0 |  1.21
Other   |            | 0.08141    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 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 = 332.984190238162, Press = 2.74107801573046
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   -11045.897   -11045.897     -11220.2     -11220.2     337.2002     337.2002    70029.478    70029.478    132.68967    132.68967 
   17000   -11047.496   -11047.496   -11221.718   -11221.718    337.04334    337.04334     70053.94     70053.94   -367.79787   -367.79787 
Loop time of 29.0789 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.971 ns/day, 8.077 hours/ns, 34.389 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.344     | 28.344     | 28.344     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15154    | 0.15154    | 0.15154    |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54136    | 0.54136    | 0.54136    |   0.0 |  1.86
Other   |            | 0.04151    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8155 ave 8155 max 8155 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:  562296 ave 562296 max 562296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562296
Ave neighs/atom = 140.574
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 = 333.105789094006, Press = -0.652958621647127
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   -11047.496   -11047.496   -11221.718   -11221.718    337.04334    337.04334     70053.94     70053.94   -367.79787   -367.79787 
   18000   -11040.932   -11040.932   -11217.429   -11217.429    341.44518    341.44518    70100.882    70100.882   -434.85275   -434.85275 
Loop time of 30.6963 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.815 ns/day, 8.527 hours/ns, 32.577 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.002     | 30.002     | 30.002     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17121    | 0.17121    | 0.17121    |   0.0 |  0.56
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44162    | 0.44162    | 0.44162    |   0.0 |  1.44
Other   |            | 0.08124    |            |       |  0.26

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:  562180 ave 562180 max 562180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562180
Ave neighs/atom = 140.545
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 = 333.093623141233, Press = 2.42254473263445
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   -11040.932   -11040.932   -11217.429   -11217.429    341.44518    341.44518    70100.882    70100.882   -434.85275   -434.85275 
   19000   -11043.399   -11043.399   -11216.524   -11216.524    334.92175    334.92175    70086.069    70086.069   -310.02635   -310.02635 
Loop time of 30.2098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.860 ns/day, 8.392 hours/ns, 33.102 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.444     | 29.444     | 29.444     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11145    | 0.11145    | 0.11145    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.59282    | 0.59282    | 0.59282    |   0.0 |  1.96
Other   |            | 0.06143    |            |       |  0.20

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:  562424 ave 562424 max 562424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562424
Ave neighs/atom = 140.606
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 = 333.092623091221, Press = 0.509496010563486
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   -11043.399   -11043.399   -11216.524   -11216.524    334.92175    334.92175    70086.069    70086.069   -310.02635   -310.02635 
   20000    -11049.65    -11049.65     -11218.3     -11218.3    326.26325    326.26325    70099.958    70099.958   -675.01477   -675.01477 
Loop time of 30.2169 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.394 hours/ns, 33.094 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.58      | 29.58      | 29.58      |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15192    | 0.15192    | 0.15192    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36336    | 0.36336    | 0.36336    |   0.0 |  1.20
Other   |            | 0.1213     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 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:  562144 ave 562144 max 562144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562144
Ave neighs/atom = 140.536
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 = 333.021566862761, Press = -2.0246533111854
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    -11049.65    -11049.65     -11218.3     -11218.3    326.26325    326.26325    70099.958    70099.958   -675.01477   -675.01477 
   21000   -11043.144   -11043.144   -11219.448   -11219.448    341.07254    341.07254    69909.888    69909.888    1988.5503    1988.5503 
Loop time of 29.0051 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.979 ns/day, 8.057 hours/ns, 34.477 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.398     | 28.398     | 28.398     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070924   | 0.070924   | 0.070924   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4743     | 0.4743     | 0.4743     |   0.0 |  1.64
Other   |            | 0.06137    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8124 ave 8124 max 8124 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:  562280 ave 562280 max 562280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562280
Ave neighs/atom = 140.57
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 = 333.061369476783, Press = 1.26490650344309
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 
   21000   -11043.144   -11043.144   -11219.448   -11219.448    341.07254    341.07254    69909.888    69909.888    1988.5503    1988.5503 
   22000   -11046.955   -11046.955   -11216.496   -11216.496    327.98754    327.98754    70055.983    70055.983    95.943438    95.943438 
Loop time of 28.7245 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.008 ns/day, 7.979 hours/ns, 34.813 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.129     | 28.129     | 28.129     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081226   | 0.081226   | 0.081226   |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47277    | 0.47277    | 0.47277    |   0.0 |  1.65
Other   |            | 0.04132    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8137 ave 8137 max 8137 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:  562622 ave 562622 max 562622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562622
Ave neighs/atom = 140.655
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 = 333.175409902066, Press = 0.908190291694873
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 
   22000   -11046.955   -11046.955   -11216.496   -11216.496    327.98754    327.98754    70055.983    70055.983    95.943438    95.943438 
   23000   -11050.538   -11050.538   -11221.245   -11221.245    330.24538    330.24538    69993.773    69993.773    438.35393    438.35393 
Loop time of 29.7773 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.902 ns/day, 8.271 hours/ns, 33.583 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    | 29.121     | 29.121     | 29.121     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15203    | 0.15203    | 0.15203    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42105    | 0.42105    | 0.42105    |   0.0 |  1.41
Other   |            | 0.08288    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8152 ave 8152 max 8152 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:  562392 ave 562392 max 562392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562392
Ave neighs/atom = 140.598
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 = 333.218261604948, Press = -2.3243784394812
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 
   23000   -11050.538   -11050.538   -11221.245   -11221.245    330.24538    330.24538    69993.773    69993.773    438.35393    438.35393 
   24000   -11044.625   -11044.625   -11218.245   -11218.245    335.88016    335.88016    70073.453    70073.453   -236.51491   -236.51491 
Loop time of 27.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.126 ns/day, 7.677 hours/ns, 36.183 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.03      | 27.03      | 27.03      |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16755    | 0.16755    | 0.16755    |   0.0 |  0.61
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41852    | 0.41852    | 0.41852    |   0.0 |  1.51
Other   |            | 0.02128    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 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:  562602 ave 562602 max 562602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562602
Ave neighs/atom = 140.65
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 = 333.232336874994, Press = -1.12378211869435
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 
   24000   -11044.625   -11044.625   -11218.245   -11218.245    335.88016    335.88016    70073.453    70073.453   -236.51491   -236.51491 
   25000    -11047.26    -11047.26   -11221.493   -11221.493    337.06476    337.06476     69937.89     69937.89    1259.4498    1259.4498 
Loop time of 27.8719 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.100 ns/day, 7.742 hours/ns, 35.878 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.331     | 27.331     | 27.331     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12147    | 0.12147    | 0.12147    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36807    | 0.36807    | 0.36807    |   0.0 |  1.32
Other   |            | 0.0516     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8153 ave 8153 max 8153 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:  562368 ave 562368 max 562368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562368
Ave neighs/atom = 140.592
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 = 333.176285536718, Press = -1.21240368554673
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 
   25000    -11047.26    -11047.26   -11221.493   -11221.493    337.06476    337.06476     69937.89     69937.89    1259.4498    1259.4498 
   26000   -11045.875   -11045.875   -11219.594   -11219.594    336.07067    336.07067    69987.426    69987.426    766.92308    766.92308 
Loop time of 33.2338 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.600 ns/day, 9.232 hours/ns, 30.090 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.472     | 32.472     | 32.472     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12867    | 0.12867    | 0.12867    |   0.0 |  0.39
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.57206    | 0.57206    | 0.57206    |   0.0 |  1.72
Other   |            | 0.06111    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8138 ave 8138 max 8138 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:  562556 ave 562556 max 562556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562556
Ave neighs/atom = 140.639
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 = 333.117484380919, Press = 0.924178389823812
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 
   26000   -11045.875   -11045.875   -11219.594   -11219.594    336.07067    336.07067    69987.426    69987.426    766.92308    766.92308 
   27000   -11047.802   -11047.802   -11218.329   -11218.329    329.89634    329.89634    70080.798    70080.798   -414.18914   -414.18914 
Loop time of 31.1267 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.776 ns/day, 8.646 hours/ns, 32.127 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    | 30.596     | 30.596     | 30.596     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13152    | 0.13152    | 0.13152    |   0.0 |  0.42
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.35759    | 0.35759    | 0.35759    |   0.0 |  1.15
Other   |            | 0.04108    |            |       |  0.13

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:  562322 ave 562322 max 562322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562322
Ave neighs/atom = 140.581
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 = 333.129699128456, Press = -0.92234495890017
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 
   27000   -11047.802   -11047.802   -11218.329   -11218.329    329.89634    329.89634    70080.798    70080.798   -414.18914   -414.18914 
   28000    -11051.54    -11051.54    -11221.47    -11221.47    328.74088    328.74088    69965.244    69965.244    852.62447    852.62447 
Loop time of 32.6572 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.646 ns/day, 9.071 hours/ns, 30.621 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.933     | 31.933     | 31.933     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11101    | 0.11101    | 0.11101    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52206    | 0.52206    | 0.52206    |   0.0 |  1.60
Other   |            | 0.09124    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8133 ave 8133 max 8133 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:  562332 ave 562332 max 562332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562332
Ave neighs/atom = 140.583
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 = 333.043562035761, Press = 0.383883870277145
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 
   28000    -11051.54    -11051.54    -11221.47    -11221.47    328.74088    328.74088    69965.244    69965.244    852.62447    852.62447 
   29000   -11044.753   -11044.753   -11219.478   -11219.478    338.01804    338.01804    70091.941    70091.941   -647.76278   -647.76278 
Loop time of 31.2533 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.765 ns/day, 8.681 hours/ns, 31.997 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    | 30.567     | 30.567     | 30.567     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22867    | 0.22867    | 0.22867    |   0.0 |  0.73
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40251    | 0.40251    | 0.40251    |   0.0 |  1.29
Other   |            | 0.05492    |            |       |  0.18

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:  562496 ave 562496 max 562496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562496
Ave neighs/atom = 140.624
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 = 333.019302034494, Press = -0.321566475260976
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 
   29000   -11044.753   -11044.753   -11219.478   -11219.478    338.01804    338.01804    70091.941    70091.941   -647.76278   -647.76278 
   30000   -11048.749   -11048.749   -11221.441   -11221.441     334.0849     334.0849    70029.609    70029.609    24.330857    24.330857 
Loop time of 29.3735 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.941 ns/day, 8.159 hours/ns, 34.044 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.814     | 28.814     | 28.814     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13427    | 0.13427    | 0.13427    |   0.0 |  0.46
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38359    | 0.38359    | 0.38359    |   0.0 |  1.31
Other   |            | 0.0413     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8133 ave 8133 max 8133 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:  562350 ave 562350 max 562350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562350
Ave neighs/atom = 140.588
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 = 332.963129843992, Press = -0.574726410906992
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 
   30000   -11048.749   -11048.749   -11221.441   -11221.441     334.0849     334.0849    70029.609    70029.609    24.330857    24.330857 
   31000    -11048.07    -11048.07   -11217.602   -11217.602    327.97106    327.97106    70017.041    70017.041    506.58932    506.58932 
Loop time of 30.2972 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.852 ns/day, 8.416 hours/ns, 33.006 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.852     | 29.852     | 29.852     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11115    | 0.11115    | 0.11115    |   0.0 |  0.37
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30248    | 0.30248    | 0.30248    |   0.0 |  1.00
Other   |            | 0.03143    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 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:  562382 ave 562382 max 562382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562382
Ave neighs/atom = 140.595
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 = 332.954339703955, Press = 0.606388593604329
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 
   31000    -11048.07    -11048.07   -11217.602   -11217.602    327.97106    327.97106    70017.041    70017.041    506.58932    506.58932 
   32000   -11046.889   -11046.889   -11217.362   -11217.362    329.79114    329.79114    69968.216    69968.216    1188.0605    1188.0605 
Loop time of 29.9951 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.880 ns/day, 8.332 hours/ns, 33.339 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    | 29.49      | 29.49      | 29.49      |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091126   | 0.091126   | 0.091126   |   0.0 |  0.30
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.37197    | 0.37197    | 0.37197    |   0.0 |  1.24
Other   |            | 0.04178    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8131 ave 8131 max 8131 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:  562330 ave 562330 max 562330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562330
Ave neighs/atom = 140.583
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
70046.382593917

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0