# 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 4.732946127653122*${_u_distance}
variable latticeconst_converted equal 4.732946127653122*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.73294612765312
Lattice spacing in x,y,z = 4.73295 4.73295 4.73295
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (47.3295 47.3295 47.3295)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00022006 secs

variable mass_converted equal 137.327*${_u_mass}
variable mass_converted equal 137.327*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ba
mass          1 ${mass_converted}
mass          1 137.327

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 106021.680448174    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 106021.680448174/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 106021.680448174/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 106021.680448174/(1*1*${_u_distance})
variable      V0_metal equal 106021.680448174/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 106021.680448174*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 106021.680448174 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.057 | 9.057 | 9.057 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -30161.686   -30161.686   -30247.769   -30247.769       333.15       333.15    106021.68    106021.68    867.23818    867.23818 
    1000   -30372.827   -30372.827   -30499.145   -30499.145    488.86604    488.86604    105720.66    105720.66    1993.1851    1993.1851 
Loop time of 17.5876 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.913 ns/day, 4.885 hours/ns, 56.858 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.159     | 17.159     | 17.159     |   0.0 | 97.56
Neigh   | 0.13318    | 0.13318    | 0.13318    |   0.0 |  0.76
Comm    | 0.10053    | 0.10053    | 0.10053    |   0.0 |  0.57
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.12049    | 0.12049    | 0.12049    |   0.0 |  0.69
Other   |            | 0.07473    |            |       |  0.42

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10719 ave 10719 max 10719 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:  1.36337e+06 ave 1.36337e+06 max 1.36337e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1363372
Ave neighs/atom = 681.686
Neighbor list builds = 2
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) = 9.06 | 9.06 | 9.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -30372.827   -30372.827   -30499.145   -30499.145    488.86604    488.86604    105720.66    105720.66    1993.1851    1993.1851 
    2000   -30643.868   -30643.868   -30712.756   -30712.756     266.6058     266.6058     105394.9     105394.9    977.18527    977.18527 
Loop time of 17.1463 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.039 ns/day, 4.763 hours/ns, 58.322 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.709     | 16.709     | 16.709     |   0.0 | 97.45
Neigh   | 0.26256    | 0.26256    | 0.26256    |   0.0 |  1.53
Comm    | 0.061057   | 0.061057   | 0.061057   |   0.0 |  0.36
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.099466   | 0.099466   | 0.099466   |   0.0 |  0.58
Other   |            | 0.0145     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10961 ave 10961 max 10961 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:  1.36757e+06 ave 1.36757e+06 max 1.36757e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1367570
Ave neighs/atom = 683.785
Neighbor list builds = 5
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) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -30643.868   -30643.868   -30712.756   -30712.756     266.6058     266.6058     105394.9     105394.9    977.18527    977.18527 
    3000    -30663.26    -30663.26   -30748.413   -30748.413    329.54916    329.54916    105332.31    105332.31    506.82086    506.82086 
Loop time of 17.9229 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.821 ns/day, 4.979 hours/ns, 55.794 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.553     | 17.553     | 17.553     |   0.0 | 97.93
Neigh   | 0.0746     | 0.0746     | 0.0746     |   0.0 |  0.42
Comm    | 0.12114    | 0.12114    | 0.12114    |   0.0 |  0.68
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.13952    | 0.13952    | 0.13952    |   0.0 |  0.78
Other   |            | 0.03482    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10990 ave 10990 max 10990 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:  1.36852e+06 ave 1.36852e+06 max 1.36852e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368520
Ave neighs/atom = 684.26
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) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -30663.26    -30663.26   -30748.413   -30748.413    329.54916    329.54916    105332.31    105332.31    506.82086    506.82086 
    4000   -30679.987   -30679.987   -30761.986   -30761.986    317.34448    317.34448    105324.47    105324.47   -440.18764   -440.18764 
Loop time of 17.9741 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.807 ns/day, 4.993 hours/ns, 55.636 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.655     | 17.655     | 17.655     |   0.0 | 98.22
Neigh   | 0.064395   | 0.064395   | 0.064395   |   0.0 |  0.36
Comm    | 0.101      | 0.101      | 0.101      |   0.0 |  0.56
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.13905    | 0.13905    | 0.13905    |   0.0 |  0.77
Other   |            | 0.01476    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10972 ave 10972 max 10972 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:  1.37184e+06 ave 1.37184e+06 max 1.37184e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371836
Ave neighs/atom = 685.918
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) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -30679.987   -30679.987   -30761.986   -30761.986    317.34448    317.34448    105324.47    105324.47   -440.18764   -440.18764 
    5000   -30748.208   -30748.208   -30835.278   -30835.278    336.96979    336.96979    105211.81    105211.81   -2251.2259   -2251.2259 
Loop time of 17.1247 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.045 ns/day, 4.757 hours/ns, 58.395 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.727     | 16.727     | 16.727     |   0.0 | 97.68
Neigh   | 0.11404    | 0.11404    | 0.11404    |   0.0 |  0.67
Comm    | 0.10176    | 0.10176    | 0.10176    |   0.0 |  0.59
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16696    | 0.16696    | 0.16696    |   0.0 |  0.97
Other   |            | 0.01477    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11045 ave 11045 max 11045 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:  1.37128e+06 ave 1.37128e+06 max 1.37128e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371276
Ave neighs/atom = 685.638
Neighbor list builds = 2
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 = 337.541011848206, Press = 137.732855222748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -30748.208   -30748.208   -30835.278   -30835.278    336.96979    336.96979    105211.81    105211.81   -2251.2259   -2251.2259 
    6000   -30748.038   -30748.038   -30836.537   -30836.537    342.49688    342.49688    105186.82    105186.82   -1195.6355   -1195.6355 
Loop time of 17.933 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.818 ns/day, 4.981 hours/ns, 55.763 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.523     | 17.523     | 17.523     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15144    | 0.15144    | 0.15144    |   0.0 |  0.84
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24345    | 0.24345    | 0.24345    |   0.0 |  1.36
Other   |            | 0.01492    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11054 ave 11054 max 11054 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:  1.36755e+06 ave 1.36755e+06 max 1.36755e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1367550
Ave neighs/atom = 683.775
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 = 335.393603786805, Press = -2.08119665207788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -30748.038   -30748.038   -30836.537   -30836.537    342.49688    342.49688    105186.82    105186.82   -1195.6355   -1195.6355 
    7000   -30745.066   -30745.066   -30836.588   -30836.588    354.20122    354.20122    105107.25    105107.25    1684.9263    1684.9263 
Loop time of 17.39 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.968 ns/day, 4.831 hours/ns, 57.504 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.072     | 17.072     | 17.072     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15943    | 0.15943    | 0.15943    |   0.0 |  0.92
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14382    | 0.14382    | 0.14382    |   0.0 |  0.83
Other   |            | 0.01484    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11058 ave 11058 max 11058 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:  1.36835e+06 ave 1.36835e+06 max 1.36835e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368350
Ave neighs/atom = 684.175
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 = 334.0454312539, Press = 4.68163873665544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -30745.066   -30745.066   -30836.588   -30836.588    354.20122    354.20122    105107.25    105107.25    1684.9263    1684.9263 
    8000   -30750.255   -30750.255   -30835.702   -30835.702    330.68819    330.68819    105145.12    105145.12    339.72807    339.72807 
Loop time of 15.8223 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.461 ns/day, 4.395 hours/ns, 63.202 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.564     | 15.564     | 15.564     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.121      | 0.121      | 0.121      |   0.0 |  0.76
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12265    | 0.12265    | 0.12265    |   0.0 |  0.78
Other   |            | 0.01485    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11047 ave 11047 max 11047 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:  1.3696e+06 ave 1.3696e+06 max 1.3696e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1369600
Ave neighs/atom = 684.8
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 = 333.661095569138, Press = 7.03228248293357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -30750.255   -30750.255   -30835.702   -30835.702    330.68819    330.68819    105145.12    105145.12    339.72807    339.72807 
    9000   -30747.658   -30747.658   -30835.745   -30835.745    340.90293    340.90293    105214.79    105214.79   -1973.8661   -1973.8661 
Loop time of 14.411 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.995 ns/day, 4.003 hours/ns, 69.391 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.154     | 14.154     | 14.154     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10025    | 0.10025    | 0.10025    |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12209    | 0.12209    | 0.12209    |   0.0 |  0.85
Other   |            | 0.03475    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11065 ave 11065 max 11065 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:  1.36936e+06 ave 1.36936e+06 max 1.36936e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1369360
Ave neighs/atom = 684.68
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 = 333.620127252211, Press = 7.68891282808921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -30747.658   -30747.658   -30835.745   -30835.745    340.90293    340.90293    105214.79    105214.79   -1973.8661   -1973.8661 
   10000   -30749.747   -30749.747   -30834.479   -30834.479    327.92164    327.92164     105203.4     105203.4   -1816.3328   -1816.3328 
Loop time of 17.7501 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.868 ns/day, 4.931 hours/ns, 56.338 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.512     | 17.512     | 17.512     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080761   | 0.080761   | 0.080761   |   0.0 |  0.45
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.14234    | 0.14234    | 0.14234    |   0.0 |  0.80
Other   |            | 0.0147     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11048 ave 11048 max 11048 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:  1.36771e+06 ave 1.36771e+06 max 1.36771e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1367714
Ave neighs/atom = 683.857
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 = 333.486758023196, Press = 0.0781026791727671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -30749.747   -30749.747   -30834.479   -30834.479    327.92164    327.92164     105203.4     105203.4   -1816.3328   -1816.3328 
   11000   -30750.044   -30750.044   -30837.041   -30837.041    336.68676    336.68676    105125.14    105125.14    1064.5882    1064.5882 
Loop time of 18.2492 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.734 ns/day, 5.069 hours/ns, 54.797 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.008     | 18.008     | 18.008     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082213   | 0.082213   | 0.082213   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12431    | 0.12431    | 0.12431    |   0.0 |  0.68
Other   |            | 0.03495    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11062 ave 11062 max 11062 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:  1.36722e+06 ave 1.36722e+06 max 1.36722e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1367218
Ave neighs/atom = 683.609
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 = 333.292341798134, Press = 1.21003595688577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -30750.044   -30750.044   -30837.041   -30837.041    336.68676    336.68676    105125.14    105125.14    1064.5882    1064.5882 
   12000   -30752.283   -30752.283   -30837.639   -30837.639    330.34003    330.34003    105108.53    105108.53    1469.1907    1469.1907 
Loop time of 17.3089 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.992 ns/day, 4.808 hours/ns, 57.774 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.092     | 17.092     | 17.092     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080107   | 0.080107   | 0.080107   |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12165    | 0.12165    | 0.12165    |   0.0 |  0.70
Other   |            | 0.01481    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11049 ave 11049 max 11049 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:  1.36899e+06 ave 1.36899e+06 max 1.36899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368990
Ave neighs/atom = 684.495
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 = 333.332847041815, Press = 3.77627278730582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -30752.283   -30752.283   -30837.639   -30837.639    330.34003    330.34003    105108.53    105108.53    1469.1907    1469.1907 
   13000   -30748.904   -30748.904   -30834.481   -30834.481    331.19014    331.19014    105166.25    105166.25   -39.357828   -39.357828 
Loop time of 14.7759 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.847 ns/day, 4.104 hours/ns, 67.678 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.575     | 14.575     | 14.575     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081906   | 0.081906   | 0.081906   |   0.0 |  0.55
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10364    | 0.10364    | 0.10364    |   0.0 |  0.70
Other   |            | 0.01517    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11054 ave 11054 max 11054 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:  1.36899e+06 ave 1.36899e+06 max 1.36899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368992
Ave neighs/atom = 684.496
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 = 333.205696593082, Press = 3.50186579110461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -30748.904   -30748.904   -30834.481   -30834.481    331.19014    331.19014    105166.25    105166.25   -39.357828   -39.357828 
   14000   -30751.578   -30751.578   -30839.516   -30839.516    340.32841    340.32841    105187.67    105187.67   -1266.3027   -1266.3027 
Loop time of 14.6957 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.879 ns/day, 4.082 hours/ns, 68.047 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.477     | 14.477     | 14.477     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080916   | 0.080916   | 0.080916   |   0.0 |  0.55
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10286    | 0.10286    | 0.10286    |   0.0 |  0.70
Other   |            | 0.03481    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11051 ave 11051 max 11051 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:  1.36871e+06 ave 1.36871e+06 max 1.36871e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368708
Ave neighs/atom = 684.354
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 = 333.41610600752, Press = -0.666138377660873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -30751.578   -30751.578   -30839.516   -30839.516    340.32841    340.32841    105187.67    105187.67   -1266.3027   -1266.3027 
   15000   -30748.954   -30748.954    -30834.75    -30834.75    332.03953    332.03953    105180.32    105180.32   -739.75783   -739.75783 
Loop time of 13.7118 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.301 ns/day, 3.809 hours/ns, 72.930 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.534     | 13.534     | 13.534     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061107   | 0.061107   | 0.061107   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10224    | 0.10224    | 0.10224    |   0.0 |  0.75
Other   |            | 0.01469    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11042 ave 11042 max 11042 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:  1.36817e+06 ave 1.36817e+06 max 1.36817e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368170
Ave neighs/atom = 684.085
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 = 333.297197695242, Press = -0.212072983577961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -30748.954   -30748.954    -30834.75    -30834.75    332.03953    332.03953    105180.32    105180.32   -739.75783   -739.75783 
   16000   -30751.852   -30751.852   -30837.657   -30837.657    332.07164    332.07164    105179.65    105179.65   -988.92014   -988.92014 
Loop time of 12.7009 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.803 ns/day, 3.528 hours/ns, 78.735 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.48      | 12.48      | 12.48      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10404    | 0.10404    | 0.10404    |   0.0 |  0.82
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.10234    | 0.10234    | 0.10234    |   0.0 |  0.81
Other   |            | 0.01466    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11051 ave 11051 max 11051 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:  1.36834e+06 ave 1.36834e+06 max 1.36834e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368342
Ave neighs/atom = 684.171
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 = 333.075133199226, Press = 1.3342064428373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -30751.852   -30751.852   -30837.657   -30837.657    332.07164    332.07164    105179.65    105179.65   -988.92014   -988.92014 
   17000   -30746.133   -30746.133   -30837.235   -30837.235    352.57174    352.57174    105112.35    105112.35    1507.0283    1507.0283 
Loop time of 12.5946 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.860 ns/day, 3.498 hours/ns, 79.399 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.334     | 12.334     | 12.334     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081837   | 0.081837   | 0.081837   |   0.0 |  0.65
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16382    | 0.16382    | 0.16382    |   0.0 |  1.30
Other   |            | 0.01512    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11058 ave 11058 max 11058 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:  1.36774e+06 ave 1.36774e+06 max 1.36774e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1367738
Ave neighs/atom = 683.869
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 = 333.25075643351, Press = 1.22823250599332
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -30746.133   -30746.133   -30837.235   -30837.235    352.57174    352.57174    105112.35    105112.35    1507.0283    1507.0283 
   18000    -30746.74    -30746.74   -30834.097   -30834.097    338.08334    338.08334    105099.93    105099.93    2279.2366    2279.2366 
Loop time of 12.2665 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.044 ns/day, 3.407 hours/ns, 81.523 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.088     | 12.088     | 12.088     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0608     | 0.0608     | 0.0608     |   0.0 |  0.50
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.10269    | 0.10269    | 0.10269    |   0.0 |  0.84
Other   |            | 0.01475    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11042 ave 11042 max 11042 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:  1.36887e+06 ave 1.36887e+06 max 1.36887e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368872
Ave neighs/atom = 684.436
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 = 333.241102303227, Press = 2.17665362143825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -30746.74    -30746.74   -30834.097   -30834.097    338.08334    338.08334    105099.93    105099.93    2279.2366    2279.2366 
   19000    -30751.36    -30751.36   -30837.145   -30837.145    331.99398    331.99398    105110.71    105110.71    1501.8213    1501.8213 
Loop time of 11.5231 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.498 ns/day, 3.201 hours/ns, 86.782 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.341     | 11.341     | 11.341     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081637   | 0.081637   | 0.081637   |   0.0 |  0.71
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.084183   | 0.084183   | 0.084183   |   0.0 |  0.73
Other   |            | 0.01582    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11054 ave 11054 max 11054 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:  1.36877e+06 ave 1.36877e+06 max 1.36877e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368766
Ave neighs/atom = 684.383
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 = 333.351202319925, Press = 2.29525682455098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -30751.36    -30751.36   -30837.145   -30837.145    331.99398    331.99398    105110.71    105110.71    1501.8213    1501.8213 
   20000   -30749.083   -30749.083    -30832.88    -30832.88    324.30309    324.30309    105163.49    105163.49    101.45226    101.45226 
Loop time of 13.0012 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.646 ns/day, 3.611 hours/ns, 76.916 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.762     | 12.762     | 12.762     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10106    | 0.10106    | 0.10106    |   0.0 |  0.78
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1232     | 0.1232     | 0.1232     |   0.0 |  0.95
Other   |            | 0.01505    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11054 ave 11054 max 11054 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:  1.36904e+06 ave 1.36904e+06 max 1.36904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1369038
Ave neighs/atom = 684.519
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 = 333.460893793043, Press = 1.76236243523764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -30749.083   -30749.083    -30832.88    -30832.88    324.30309    324.30309    105163.49    105163.49    101.45226    101.45226 
   21000   -30750.943   -30750.943    -30834.69    -30834.69     324.1118     324.1118    105166.51    105166.51   -200.03357   -200.03357 
Loop time of 12.8679 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.714 ns/day, 3.574 hours/ns, 77.713 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.65      | 12.65      | 12.65      |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080781   | 0.080781   | 0.080781   |   0.0 |  0.63
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.1227     | 0.1227     | 0.1227     |   0.0 |  0.95
Other   |            | 0.01473    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11070 ave 11070 max 11070 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:  1.36864e+06 ave 1.36864e+06 max 1.36864e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368638
Ave neighs/atom = 684.319
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 = 333.294857544631, Press = 0.641662401965749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -30750.943   -30750.943    -30834.69    -30834.69     324.1118     324.1118    105166.51    105166.51   -200.03357   -200.03357 
   22000   -30751.276   -30751.276   -30835.227   -30835.227    324.90035    324.90035    105170.11    105170.11   -400.94423   -400.94423 
Loop time of 12.0584 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.165 ns/day, 3.350 hours/ns, 82.930 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.839     | 11.839     | 11.839     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061247   | 0.061247   | 0.061247   |   0.0 |  0.51
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.10287    | 0.10287    | 0.10287    |   0.0 |  0.85
Other   |            | 0.05498    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11048 ave 11048 max 11048 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:  1.36806e+06 ave 1.36806e+06 max 1.36806e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368062
Ave neighs/atom = 684.031
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 = 333.331108022405, Press = 0.709592139665712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -30751.276   -30751.276   -30835.227   -30835.227    324.90035    324.90035    105170.11    105170.11   -400.94423   -400.94423 
   23000   -30748.183   -30748.183   -30833.763   -30833.763    331.20396    331.20396    105135.02    105135.02    1113.3925    1113.3925 
Loop time of 12.9361 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.679 ns/day, 3.593 hours/ns, 77.303 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.757     | 12.757     | 12.757     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081223   | 0.081223   | 0.081223   |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.083178   | 0.083178   | 0.083178   |   0.0 |  0.64
Other   |            | 0.01508    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11051 ave 11051 max 11051 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:  1.36824e+06 ave 1.36824e+06 max 1.36824e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368242
Ave neighs/atom = 684.121
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 = 333.299967547992, Press = 1.48898748134705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -30748.183   -30748.183   -30833.763   -30833.763    331.20396    331.20396    105135.02    105135.02    1113.3925    1113.3925 
   24000   -30753.095   -30753.095   -30839.693   -30839.693    335.14497    335.14497    105113.59    105113.59    1241.1959    1241.1959 
Loop time of 13.0093 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.641 ns/day, 3.614 hours/ns, 76.868 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.83      | 12.83      | 12.83      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061512   | 0.061512   | 0.061512   |   0.0 |  0.47
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10337    | 0.10337    | 0.10337    |   0.0 |  0.79
Other   |            | 0.01491    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11060 ave 11060 max 11060 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:  1.3687e+06 ave 1.3687e+06 max 1.3687e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368696
Ave neighs/atom = 684.348
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 = 333.154302782411, Press = 1.94219259926132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -30753.095   -30753.095   -30839.693   -30839.693    335.14497    335.14497    105113.59    105113.59    1241.1959    1241.1959 
   25000   -30748.941   -30748.941   -30835.008   -30835.008    333.08861    333.08861    105124.36    105124.36    1197.1832    1197.1832 
Loop time of 11.6415 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.422 ns/day, 3.234 hours/ns, 85.899 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.403     | 11.403     | 11.403     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10079    | 0.10079    | 0.10079    |   0.0 |  0.87
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10262    | 0.10262    | 0.10262    |   0.0 |  0.88
Other   |            | 0.03484    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11061 ave 11061 max 11061 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:  1.36883e+06 ave 1.36883e+06 max 1.36883e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368832
Ave neighs/atom = 684.416
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 = 333.029967949433, Press = 1.69023664659162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -30748.941   -30748.941   -30835.008   -30835.008    333.08861    333.08861    105124.36    105124.36    1197.1832    1197.1832 
   26000   -30749.248   -30749.248   -30836.662   -30836.662    338.30128    338.30128    105166.24    105166.24    -269.3358    -269.3358 
Loop time of 12.0955 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.143 ns/day, 3.360 hours/ns, 82.675 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.924     | 11.924     | 11.924     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063132   | 0.063132   | 0.063132   |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.093454   | 0.093454   | 0.093454   |   0.0 |  0.77
Other   |            | 0.01511    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11060 ave 11060 max 11060 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:  1.36836e+06 ave 1.36836e+06 max 1.36836e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368356
Ave neighs/atom = 684.178
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 = 333.03978169598, Press = 1.7749595050614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -30749.248   -30749.248   -30836.662   -30836.662    338.30128    338.30128    105166.24    105166.24    -269.3358    -269.3358 
   27000   -30753.969   -30753.969    -30838.35    -30838.35    326.56313    326.56313    105197.82    105197.82   -1775.8618   -1775.8618 
Loop time of 12.2356 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.061 ns/day, 3.399 hours/ns, 81.729 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.047     | 12.047     | 12.047     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090871   | 0.090871   | 0.090871   |   0.0 |  0.74
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.082501   | 0.082501   | 0.082501   |   0.0 |  0.67
Other   |            | 0.01502    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11055 ave 11055 max 11055 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:  1.36798e+06 ave 1.36798e+06 max 1.36798e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1367982
Ave neighs/atom = 683.991
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 = 332.986124360378, Press = 1.08409332145561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -30753.969   -30753.969    -30838.35    -30838.35    326.56313    326.56313    105197.82    105197.82   -1775.8618   -1775.8618 
   28000   -30750.831   -30750.831   -30835.027   -30835.027    325.84796    325.84796    105187.96    105187.96   -903.12483   -903.12483 
Loop time of 11.8376 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.299 ns/day, 3.288 hours/ns, 84.477 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.638     | 11.638     | 11.638     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060971   | 0.060971   | 0.060971   |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12342    | 0.12342    | 0.12342    |   0.0 |  1.04
Other   |            | 0.0148     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11050 ave 11050 max 11050 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:  1.36731e+06 ave 1.36731e+06 max 1.36731e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1367314
Ave neighs/atom = 683.657
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 = 332.964896493565, Press = 0.355297302795743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -30750.831   -30750.831   -30835.027   -30835.027    325.84796    325.84796    105187.96    105187.96   -903.12483   -903.12483 
   29000   -30747.799   -30747.799   -30834.268   -30834.268     334.6424     334.6424    105150.84    105150.84    231.22475    231.22475 
Loop time of 11.7309 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.365 ns/day, 3.259 hours/ns, 85.245 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.552     | 11.552     | 11.552     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061161   | 0.061161   | 0.061161   |   0.0 |  0.52
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1031     | 0.1031     | 0.1031     |   0.0 |  0.88
Other   |            | 0.01485    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11042 ave 11042 max 11042 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:  1.36766e+06 ave 1.36766e+06 max 1.36766e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1367658
Ave neighs/atom = 683.829
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 = 332.936057072514, Press = 0.411127846304832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -30747.799   -30747.799   -30834.268   -30834.268     334.6424     334.6424    105150.84    105150.84    231.22475    231.22475 
   30000    -30750.56    -30750.56   -30835.138   -30835.138    327.32418    327.32418    105162.36    105162.36   -139.52289   -139.52289 
Loop time of 11.7297 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.366 ns/day, 3.258 hours/ns, 85.254 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.508     | 11.508     | 11.508     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10225    | 0.10225    | 0.10225    |   0.0 |  0.87
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.084092   | 0.084092   | 0.084092   |   0.0 |  0.72
Other   |            | 0.03538    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11057 ave 11057 max 11057 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:  1.36818e+06 ave 1.36818e+06 max 1.36818e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368178
Ave neighs/atom = 684.089
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 = 333.011187669917, Press = 0.520061762727435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -30750.56    -30750.56   -30835.138   -30835.138    327.32418    327.32418    105162.36    105162.36   -139.52289   -139.52289 
   31000   -30752.597   -30752.597   -30834.692   -30834.692    317.71597    317.71597    105120.08    105120.08    1396.5488    1396.5488 
Loop time of 11.7647 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.344 ns/day, 3.268 hours/ns, 85.000 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.545     | 11.545     | 11.545     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10136    | 0.10136    | 0.10136    |   0.0 |  0.86
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10321    | 0.10321    | 0.10321    |   0.0 |  0.88
Other   |            | 0.01505    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11048 ave 11048 max 11048 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:  1.36804e+06 ave 1.36804e+06 max 1.36804e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368038
Ave neighs/atom = 684.019
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 = 333.017599665513, Press = 0.818215043996845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -30752.597   -30752.597   -30834.692   -30834.692    317.71597    317.71597    105120.08    105120.08    1396.5488    1396.5488 
   32000   -30750.517   -30750.517   -30835.797   -30835.797    330.04187    330.04187    105136.91    105136.91    735.41529    735.41529 
Loop time of 12.1811 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.093 ns/day, 3.384 hours/ns, 82.095 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.001     | 12.001     | 12.001     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081673   | 0.081673   | 0.081673   |   0.0 |  0.67
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.08324    | 0.08324    | 0.08324    |   0.0 |  0.68
Other   |            | 0.01494    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11068 ave 11068 max 11068 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:  1.36888e+06 ave 1.36888e+06 max 1.36888e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368880
Ave neighs/atom = 684.44
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 = 333.031163942049, Press = 0.933052230236508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -30750.517   -30750.517   -30835.797   -30835.797    330.04187    330.04187    105136.91    105136.91    735.41529    735.41529 
   33000   -30748.543   -30748.543   -30834.079   -30834.079    331.03556    331.03556    105150.05    105150.05    403.56553    403.56553 
Loop time of 11.5664 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.470 ns/day, 3.213 hours/ns, 86.458 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.347     | 11.347     | 11.347     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081286   | 0.081286   | 0.081286   |   0.0 |  0.70
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.10284    | 0.10284    | 0.10284    |   0.0 |  0.89
Other   |            | 0.0349     |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11065 ave 11065 max 11065 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:  1.36889e+06 ave 1.36889e+06 max 1.36889e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368894
Ave neighs/atom = 684.447
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 = 333.017398932457, Press = 0.768023338273779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -30748.543   -30748.543   -30834.079   -30834.079    331.03556    331.03556    105150.05    105150.05    403.56553    403.56553 
   34000   -30746.417   -30746.417   -30835.809   -30835.809    345.95518    345.95518    105172.91    105172.91   -605.81791   -605.81791 
Loop time of 11.9504 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.230 ns/day, 3.320 hours/ns, 83.679 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.71      | 11.71      | 11.71      |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10212    | 0.10212    | 0.10212    |   0.0 |  0.85
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.12347    | 0.12347    | 0.12347    |   0.0 |  1.03
Other   |            | 0.01511    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11049 ave 11049 max 11049 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:  1.36846e+06 ave 1.36846e+06 max 1.36846e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1368464
Ave neighs/atom = 684.232
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 = 333.083073191578, Press = 0.559944906100152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -30746.417   -30746.417   -30835.809   -30835.809    345.95518    345.95518    105172.91    105172.91   -605.81791   -605.81791 
   35000   -30750.294   -30750.294   -30836.624   -30836.624    334.10708    334.10708    105203.57    105203.57   -1724.9972   -1724.9972 
Loop time of 12.6201 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.846 ns/day, 3.506 hours/ns, 79.239 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.42      | 12.42      | 12.42      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08189    | 0.08189    | 0.08189    |   0.0 |  0.65
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.10362    | 0.10362    | 0.10362    |   0.0 |  0.82
Other   |            | 0.01482    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11056 ave 11056 max 11056 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:  1.36766e+06 ave 1.36766e+06 max 1.36766e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1367658
Ave neighs/atom = 683.829
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
105157.824128965

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0