# 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 3.519999995827675*${_u_distance}
variable latticeconst_converted equal 3.519999995827675*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999999582767
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000462055 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_168413969663_000-files/b'library.meam' Ni ./SM_168413969663_000-files/b'Ni.meam' Ni
Reading potential file ./SM_168413969663_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_168413969663_000-files/b'Ni.meam' with DATE: 2007-06-11
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2078449095    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2078449095*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2078449095 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43614.208    43614.208    4217.4146    4217.4146 
    1000   -17449.781   -17449.781   -17622.459   -17622.459    334.05733    334.05733    44046.904    44046.904   -1388.2898   -1388.2898 
Loop time of 64.122 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.812 hours/ns, 15.595 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.743     | 63.743     | 63.743     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039904   | 0.039904   | 0.039904   |   0.0 |  0.06
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.299      | 0.299      | 0.299      |   0.0 |  0.47
Other   |            | 0.04023    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17449.781   -17449.781   -17622.459   -17622.459    334.05733    334.05733    44046.904    44046.904   -1388.2898   -1388.2898 
    2000   -17450.519   -17450.519   -17624.209   -17624.209    336.01454    336.01454    44009.053    44009.053   -188.14646   -188.14646 
Loop time of 69.4234 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.245 ns/day, 19.284 hours/ns, 14.404 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.063     | 69.063     | 69.063     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060499   | 0.060499   | 0.060499   |   0.0 |  0.09
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.27924    | 0.27924    | 0.27924    |   0.0 |  0.40
Other   |            | 0.02032    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157453 ave 157453 max 157453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314906 ave 314906 max 314906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314906
Ave neighs/atom = 78.7265
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17450.519   -17450.519   -17624.209   -17624.209    336.01454    336.01454    44009.053    44009.053   -188.14646   -188.14646 
    3000   -17460.399   -17460.399   -17630.163   -17630.163    328.42008    328.42008    43993.339    43993.339    350.39211    350.39211 
Loop time of 70.8423 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.678 hours/ns, 14.116 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.502     | 70.502     | 70.502     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059931   | 0.059931   | 0.059931   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26048    | 0.26048    | 0.26048    |   0.0 |  0.37
Other   |            | 0.02024    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157467 ave 157467 max 157467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314934 ave 314934 max 314934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314934
Ave neighs/atom = 78.7335
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17460.399   -17460.399   -17630.163   -17630.163    328.42008    328.42008    43993.339    43993.339    350.39211    350.39211 
    4000   -17452.458   -17452.458   -17624.328   -17624.328    332.49441    332.49441    44022.589    44022.589     -554.077     -554.077 
Loop time of 68.5999 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.056 hours/ns, 14.577 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.231     | 68.231     | 68.231     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060299   | 0.060299   | 0.060299   |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26873    | 0.26873    | 0.26873    |   0.0 |  0.39
Other   |            | 0.04009    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157457 ave 157457 max 157457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314914 ave 314914 max 314914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314914
Ave neighs/atom = 78.7285
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) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17452.458   -17452.458   -17624.328   -17624.328    332.49441    332.49441    44022.589    44022.589     -554.077     -554.077 
    5000   -17452.106   -17452.106   -17627.367   -17627.367    339.05354    339.05354     43994.28     43994.28    537.21452    537.21452 
Loop time of 71.8778 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.202 ns/day, 19.966 hours/ns, 13.912 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.573     | 71.573     | 71.573     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06171    | 0.06171    | 0.06171    |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22222    | 0.22222    | 0.22222    |   0.0 |  0.31
Other   |            | 0.02093    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157472 ave 157472 max 157472 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314944 ave 314944 max 314944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314944
Ave neighs/atom = 78.736
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 = 332.248642095088, Press = 440.696903576007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17452.106   -17452.106   -17627.367   -17627.367    339.05354    339.05354     43994.28     43994.28    537.21452    537.21452 
    6000   -17458.012   -17458.012   -17630.123   -17630.123    332.95997    332.95997    44003.222    44003.222   -71.871657   -71.871657 
Loop time of 71.0886 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.747 hours/ns, 14.067 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.784     | 70.784     | 70.784     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040065   | 0.040065   | 0.040065   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24424    | 0.24424    | 0.24424    |   0.0 |  0.34
Other   |            | 0.02036    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157485 ave 157485 max 157485 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314970 ave 314970 max 314970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314970
Ave neighs/atom = 78.7425
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 = 333.36427614313, Press = -28.0728546272274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17458.012   -17458.012   -17630.123   -17630.123    332.95997    332.95997    44003.222    44003.222   -71.871657   -71.871657 
    7000   -17453.221   -17453.221   -17625.918   -17625.918    334.09408    334.09408    44046.928    44046.928   -1661.1897   -1661.1897 
Loop time of 65.8754 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.312 ns/day, 18.299 hours/ns, 15.180 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.549     | 65.549     | 65.549     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040597   | 0.040597   | 0.040597   |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24522    | 0.24522    | 0.24522    |   0.0 |  0.37
Other   |            | 0.04063    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157437 ave 157437 max 157437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314874 ave 314874 max 314874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314874
Ave neighs/atom = 78.7185
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 = 333.489529459992, Press = 30.5784868963989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17453.221   -17453.221   -17625.918   -17625.918    334.09408    334.09408    44046.928    44046.928   -1661.1897   -1661.1897 
    8000   -17454.173   -17454.173   -17624.519   -17624.519    329.54569    329.54569    43929.767    43929.767    3013.3899    3013.3899 
Loop time of 65.0646 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.074 hours/ns, 15.369 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.781     | 64.781     | 64.781     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060295   | 0.060295   | 0.060295   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20261    | 0.20261    | 0.20261    |   0.0 |  0.31
Other   |            | 0.02049    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157451 ave 157451 max 157451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314902 ave 314902 max 314902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314902
Ave neighs/atom = 78.7255
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 = 333.117810626199, Press = 8.41853834841932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17454.173   -17454.173   -17624.519   -17624.519    329.54569    329.54569    43929.767    43929.767    3013.3899    3013.3899 
    9000   -17459.435   -17459.435   -17629.661   -17629.661    329.31521    329.31521    44019.016    44019.016   -839.73631   -839.73631 
Loop time of 63.4333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.620 hours/ns, 15.765 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.108     | 63.108     | 63.108     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041267   | 0.041267   | 0.041267   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24406    | 0.24406    | 0.24406    |   0.0 |  0.38
Other   |            | 0.04028    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157613 ave 157613 max 157613 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315226 ave 315226 max 315226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315226
Ave neighs/atom = 78.8065
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 = 332.767297423805, Press = -4.30289816668841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17459.435   -17459.435   -17629.661   -17629.661    329.31521    329.31521    44019.016    44019.016   -839.73631   -839.73631 
   10000   -17455.171   -17455.171   -17627.973   -17627.973    334.29675    334.29675    44010.634    44010.634   -341.12216   -341.12216 
Loop time of 66.1088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.307 ns/day, 18.364 hours/ns, 15.127 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    | 65.726     | 65.726     | 65.726     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060227   | 0.060227   | 0.060227   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30205    | 0.30205    | 0.30205    |   0.0 |  0.46
Other   |            | 0.02033    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157416 ave 157416 max 157416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314832 ave 314832 max 314832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314832
Ave neighs/atom = 78.708
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 = 332.904839421782, Press = 9.89253804849062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17455.171   -17455.171   -17627.973   -17627.973    334.29675    334.29675    44010.634    44010.634   -341.12216   -341.12216 
   11000   -17451.976   -17451.976   -17627.137   -17627.137    338.86129    338.86129    43969.575    43969.575    1525.9408    1525.9408 
Loop time of 64.7991 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.000 hours/ns, 15.432 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.404     | 64.404     | 64.404     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090481   | 0.090481   | 0.090481   |   0.0 |  0.14
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.26403    | 0.26403    | 0.26403    |   0.0 |  0.41
Other   |            | 0.04023    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157430 ave 157430 max 157430 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314860 ave 314860 max 314860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314860
Ave neighs/atom = 78.715
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 = 333.014171356983, Press = 2.28025712113199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17451.976   -17451.976   -17627.137   -17627.137    338.86129    338.86129    43969.575    43969.575    1525.9408    1525.9408 
   12000   -17453.125   -17453.125   -17626.433   -17626.433    335.27497    335.27497    44040.538    44040.538    -1362.714    -1362.714 
Loop time of 64.8282 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.008 hours/ns, 15.425 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.502     | 64.502     | 64.502     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10051    | 0.10051    | 0.10051    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.20456    | 0.20456    | 0.20456    |   0.0 |  0.32
Other   |            | 0.02061    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157534 ave 157534 max 157534 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315068 ave 315068 max 315068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315068
Ave neighs/atom = 78.767
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 = 332.9500604416, Press = -3.00844126571711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17453.125   -17453.125   -17626.433   -17626.433    335.27497    335.27497    44040.538    44040.538    -1362.714    -1362.714 
   13000   -17454.231   -17454.231   -17624.177   -17624.177    328.77113    328.77113    44006.969    44006.969   -176.58237   -176.58237 
Loop time of 62.5677 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.381 ns/day, 17.380 hours/ns, 15.983 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.264     | 62.264     | 62.264     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040467   | 0.040467   | 0.040467   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24325    | 0.24325    | 0.24325    |   0.0 |  0.39
Other   |            | 0.02019    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157392 ave 157392 max 157392 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314784 ave 314784 max 314784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314784
Ave neighs/atom = 78.696
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 = 333.348392728938, Press = 12.0316479076259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17454.231   -17454.231   -17624.177   -17624.177    328.77113    328.77113    44006.969    44006.969   -176.58237   -176.58237 
   14000     -17457.9     -17457.9   -17627.004   -17627.004    327.14325    327.14325     43919.85     43919.85     3200.935     3200.935 
Loop time of 67.0024 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.290 ns/day, 18.612 hours/ns, 14.925 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.637     | 66.637     | 66.637     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040659   | 0.040659   | 0.040659   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28437    | 0.28437    | 0.28437    |   0.0 |  0.42
Other   |            | 0.0404     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157540 ave 157540 max 157540 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315080 ave 315080 max 315080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315080
Ave neighs/atom = 78.77
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 = 333.275004678898, Press = -5.31609107055362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -17457.9     -17457.9   -17627.004   -17627.004    327.14325    327.14325     43919.85     43919.85     3200.935     3200.935 
   15000   -17452.731   -17452.731   -17628.017   -17628.017    339.10395    339.10395    44034.212    44034.212   -1234.0661   -1234.0661 
Loop time of 68.4794 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.262 ns/day, 19.022 hours/ns, 14.603 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.135     | 68.135     | 68.135     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080166   | 0.080166   | 0.080166   |   0.0 |  0.12
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.22405    | 0.22405    | 0.22405    |   0.0 |  0.33
Other   |            | 0.04032    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157651 ave 157651 max 157651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315302 ave 315302 max 315302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315302
Ave neighs/atom = 78.8255
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 = 333.261151115548, Press = 0.894524978268923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17452.731   -17452.731   -17628.017   -17628.017    339.10395    339.10395    44034.212    44034.212   -1234.0661   -1234.0661 
   16000   -17460.754   -17460.754   -17631.586   -17631.586    330.48629    330.48629    43988.029    43988.029    185.71505    185.71505 
Loop time of 67.4762 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.743 hours/ns, 14.820 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.099     | 67.099     | 67.099     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0641     | 0.0641     | 0.0641     |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27272    | 0.27272    | 0.27272    |   0.0 |  0.40
Other   |            | 0.04035    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157475 ave 157475 max 157475 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314950 ave 314950 max 314950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314950
Ave neighs/atom = 78.7375
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 = 333.115503043667, Press = 4.5860518538184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17460.754   -17460.754   -17631.586   -17631.586    330.48629    330.48629    43988.029    43988.029    185.71505    185.71505 
   17000   -17454.332   -17454.332   -17628.904   -17628.904    337.72251    337.72251     43974.18     43974.18    1049.3197    1049.3197 
Loop time of 69.0598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.251 ns/day, 19.183 hours/ns, 14.480 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.741     | 68.741     | 68.741     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060032   | 0.060032   | 0.060032   |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22323    | 0.22323    | 0.22323    |   0.0 |  0.32
Other   |            | 0.03581    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157469 ave 157469 max 157469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314938 ave 314938 max 314938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314938
Ave neighs/atom = 78.7345
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 = 332.972067163234, Press = -0.692735935196084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17454.332   -17454.332   -17628.904   -17628.904    337.72251    337.72251     43974.18     43974.18    1049.3197    1049.3197 
   18000   -17451.304   -17451.304   -17623.904   -17623.904    333.90729    333.90729    44084.459    44084.459   -3083.7568   -3083.7568 
Loop time of 68.7986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.256 ns/day, 19.111 hours/ns, 14.535 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.473     | 68.473     | 68.473     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060988   | 0.060988   | 0.060988   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22418    | 0.22418    | 0.22418    |   0.0 |  0.33
Other   |            | 0.04033    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157548 ave 157548 max 157548 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315096 ave 315096 max 315096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315096
Ave neighs/atom = 78.774
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 = 333.010671766897, Press = 1.55633689723193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17451.304   -17451.304   -17623.904   -17623.904    333.90729    333.90729    44084.459    44084.459   -3083.7568   -3083.7568 
   19000   -17455.545   -17455.545   -17626.389   -17626.389       330.51       330.51    43939.593    43939.593    2498.3177    2498.3177 
Loop time of 76.1104 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.135 ns/day, 21.142 hours/ns, 13.139 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.696     | 75.696     | 75.696     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10023    | 0.10023    | 0.10023    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29384    | 0.29384    | 0.29384    |   0.0 |  0.39
Other   |            | 0.02002    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157452 ave 157452 max 157452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314904 ave 314904 max 314904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314904
Ave neighs/atom = 78.726
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 = 333.05148283918, Press = 5.09915271622978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17455.545   -17455.545   -17626.389   -17626.389       330.51       330.51    43939.593    43939.593    2498.3177    2498.3177 
   20000   -17457.104   -17457.104    -17628.97    -17628.97    332.48796    332.48796    44017.742    44017.742   -654.45841   -654.45841 
Loop time of 78.5529 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.100 ns/day, 21.820 hours/ns, 12.730 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.064     | 78.064     | 78.064     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12566    | 0.12566    | 0.12566    |   0.0 |  0.16
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.34333    | 0.34333    | 0.34333    |   0.0 |  0.44
Other   |            | 0.02038    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157601 ave 157601 max 157601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315202 ave 315202 max 315202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315202
Ave neighs/atom = 78.8005
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 = 333.139655574727, Press = -0.875709646716122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17457.104   -17457.104    -17628.97    -17628.97    332.48796    332.48796    44017.742    44017.742   -654.45841   -654.45841 
   21000   -17452.642   -17452.642    -17627.33    -17627.33    337.94684    337.94684    44014.751    44014.751   -552.81926   -552.81926 
Loop time of 65.7735 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.270 hours/ns, 15.204 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.451     | 65.451     | 65.451     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040144   | 0.040144   | 0.040144   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26264    | 0.26264    | 0.26264    |   0.0 |  0.40
Other   |            | 0.02021    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157496 ave 157496 max 157496 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314992 ave 314992 max 314992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314992
Ave neighs/atom = 78.748
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 = 333.061433074296, Press = 3.19866633199717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17452.642   -17452.642    -17627.33    -17627.33    337.94684    337.94684    44014.751    44014.751   -552.81926   -552.81926 
   22000   -17447.949   -17447.949   -17624.848   -17624.848    342.22295    342.22295    43969.311    43969.311    1471.1194    1471.1194 
Loop time of 58.1749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.485 ns/day, 16.160 hours/ns, 17.190 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.889     | 57.889     | 57.889     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063409   | 0.063409   | 0.063409   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20119    | 0.20119    | 0.20119    |   0.0 |  0.35
Other   |            | 0.02151    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157559 ave 157559 max 157559 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315118 ave 315118 max 315118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315118
Ave neighs/atom = 78.7795
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 = 333.102065450711, Press = 1.31705254511523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17447.949   -17447.949   -17624.848   -17624.848    342.22295    342.22295    43969.311    43969.311    1471.1194    1471.1194 
   23000   -17455.143   -17455.143   -17628.161   -17628.161    334.71559    334.71559     44046.39     44046.39   -1786.1323   -1786.1323 
Loop time of 56.4535 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.530 ns/day, 15.682 hours/ns, 17.714 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.186     | 56.186     | 56.186     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044305   | 0.044305   | 0.044305   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20281    | 0.20281    | 0.20281    |   0.0 |  0.36
Other   |            | 0.02022    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157599 ave 157599 max 157599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  315198 ave 315198 max 315198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315198
Ave neighs/atom = 78.7995
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 = 333.232488681979, Press = -2.40761542133336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17455.143   -17455.143   -17628.161   -17628.161    334.71559    334.71559     44046.39     44046.39   -1786.1323   -1786.1323 
   24000    -17453.18    -17453.18   -17625.877   -17625.877    334.09363    334.09363    44011.237    44011.237   -281.95084   -281.95084 
Loop time of 57.7347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.497 ns/day, 16.037 hours/ns, 17.321 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    | 57.41      | 57.41      | 57.41      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060365   | 0.060365   | 0.060365   |   0.0 |  0.10
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.24397    | 0.24397    | 0.24397    |   0.0 |  0.42
Other   |            | 0.02024    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157417 ave 157417 max 157417 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314834 ave 314834 max 314834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314834
Ave neighs/atom = 78.7085
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 = 333.249187193355, Press = 6.49894681600091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.05 | 15.05 | 15.05 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17453.18    -17453.18   -17625.877   -17625.877    334.09363    334.09363    44011.237    44011.237   -281.95084   -281.95084 
   25000   -17454.971   -17454.971   -17630.059   -17630.059    338.71983    338.71983    43976.983    43976.983    914.63184    914.63184 
Loop time of 55.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.554 ns/day, 15.439 hours/ns, 17.991 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.316     | 55.316     | 55.316     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041391   | 0.041391   | 0.041391   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18394    | 0.18394    | 0.18394    |   0.0 |  0.33
Other   |            | 0.04037    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    157482 ave 157482 max 157482 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  314964 ave 314964 max 314964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314964
Ave neighs/atom = 78.741
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
44003.1403815225

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0