# 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 2.8599988371133813*${_u_distance}
variable latticeconst_converted equal 2.8599988371133813*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85999883711338
Lattice spacing in x,y,z = 2.86 2.86 2.86
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6 28.6 28.6)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000299931 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23393.6274641694    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23393.6274641694/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23393.6274641694/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23393.6274641694/(1*1*${_u_distance})
variable      V0_metal equal 23393.6274641694/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23393.6274641694*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23393.6274641694 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.18
  ghost atom cutoff = 7.18
  binsize = 3.59, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.18
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8495.1763   -8495.1763   -8560.5879   -8560.5879       253.15       253.15    23393.627    23393.627    2986.5956    2986.5956 
    1000    -8556.066    -8556.066    -8622.121    -8622.121    255.63979    255.63979    24213.921    24213.921   -725.61753   -725.61753 
Loop time of 27.134 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.184 ns/day, 7.537 hours/ns, 36.854 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.485     | 26.485     | 26.485     |   0.0 | 97.61
Neigh   | 0.13445    | 0.13445    | 0.13445    |   0.0 |  0.50
Comm    | 0.12282    | 0.12282    | 0.12282    |   0.0 |  0.45
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31867    | 0.31867    | 0.31867    |   0.0 |  1.17
Other   |            | 0.07286    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4589 ave 4589 max 4589 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:  259362 ave 259362 max 259362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 259362
Ave neighs/atom = 129.681
Neighbor list builds = 3
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) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8556.066    -8556.066    -8622.121    -8622.121    255.63979    255.63979    24213.921    24213.921   -725.61753   -725.61753 
    2000    -8570.139    -8570.139   -8634.0125   -8634.0125     247.1973     247.1973    24161.207    24161.207    1193.3024    1193.3024 
Loop time of 25.1988 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.429 ns/day, 7.000 hours/ns, 39.684 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.443     | 24.443     | 24.443     |   0.0 | 97.00
Neigh   | 0.037727   | 0.037727   | 0.037727   |   0.0 |  0.15
Comm    | 0.19211    | 0.19211    | 0.19211    |   0.0 |  0.76
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.47286    | 0.47286    | 0.47286    |   0.0 |  1.88
Other   |            | 0.05301    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4625 ave 4625 max 4625 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:  260858 ave 260858 max 260858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 260858
Ave neighs/atom = 130.429
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) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8570.139    -8570.139   -8634.0125   -8634.0125     247.1973     247.1973    24161.207    24161.207    1193.3024    1193.3024 
    3000   -8579.7333   -8579.7333   -8646.1312   -8646.1312    256.96688    256.96688    24114.115    24114.115   -1356.9483   -1356.9483 
Loop time of 27.0808 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.190 ns/day, 7.522 hours/ns, 36.927 timesteps/s
22.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.516     | 26.516     | 26.516     |   0.0 | 97.92
Neigh   | 0.037571   | 0.037571   | 0.037571   |   0.0 |  0.14
Comm    | 0.22305    | 0.22305    | 0.22305    |   0.0 |  0.82
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.26007    | 0.26007    | 0.26007    |   0.0 |  0.96
Other   |            | 0.04355    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4645 ave 4645 max 4645 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:  260210 ave 260210 max 260210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 260210
Ave neighs/atom = 130.105
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) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8579.7333   -8579.7333   -8646.1312   -8646.1312    256.96688    256.96688    24114.115    24114.115   -1356.9483   -1356.9483 
    4000    -8602.961    -8602.961   -8670.9534   -8670.9534    263.13773    263.13773    23993.194    23993.194   -20.172842   -20.172842 
Loop time of 25.8944 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.337 ns/day, 7.193 hours/ns, 38.618 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.2       | 25.2       | 25.2       |   0.0 | 97.32
Neigh   | 0.061438   | 0.061438   | 0.061438   |   0.0 |  0.24
Comm    | 0.082106   | 0.082106   | 0.082106   |   0.0 |  0.32
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.39719    | 0.39719    | 0.39719    |   0.0 |  1.53
Other   |            | 0.1533     |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4659 ave 4659 max 4659 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:  262848 ave 262848 max 262848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262848
Ave neighs/atom = 131.424
Neighbor list builds = 3
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) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8602.961    -8602.961   -8670.9534   -8670.9534    263.13773    263.13773    23993.194    23993.194   -20.172842   -20.172842 
    5000   -8638.2312   -8638.2312   -8703.8463   -8703.8463    253.93712    253.93712    23847.593    23847.593    76.343369    76.343369 
Loop time of 25.3404 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.410 ns/day, 7.039 hours/ns, 39.463 timesteps/s
23.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.741     | 24.741     | 24.741     |   0.0 | 97.63
Neigh   | 0.13345    | 0.13345    | 0.13345    |   0.0 |  0.53
Comm    | 0.062223   | 0.062223   | 0.062223   |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.3282     | 0.3282     | 0.3282     |   0.0 |  1.30
Other   |            | 0.07544    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4711 ave 4711 max 4711 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:  263374 ave 263374 max 263374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263374
Ave neighs/atom = 131.687
Neighbor list builds = 3
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 = 255.415399912479, Press = 317.638532952603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8638.2312   -8638.2312   -8703.8463   -8703.8463    253.93712    253.93712    23847.593    23847.593    76.343369    76.343369 
    6000   -8639.0807   -8639.0807   -8704.5029   -8704.5029    253.19081    253.19081    23868.082    23868.082   -353.36396   -353.36396 
Loop time of 24.3324 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.551 ns/day, 6.759 hours/ns, 41.098 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.867     | 23.867     | 23.867     |   0.0 | 98.09
Neigh   | 0.0078399  | 0.0078399  | 0.0078399  |   0.0 |  0.03
Comm    | 0.062207   | 0.062207   | 0.062207   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35252    | 0.35252    | 0.35252    |   0.0 |  1.45
Other   |            | 0.04267    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4738 ave 4738 max 4738 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:  263864 ave 263864 max 263864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263864
Ave neighs/atom = 131.932
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 = 252.491498385108, Press = 51.8549379868315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8639.0807   -8639.0807   -8704.5029   -8704.5029    253.19081    253.19081    23868.082    23868.082   -353.36396   -353.36396 
    7000   -8642.7456   -8642.7456    -8706.553    -8706.553    246.94105    246.94105    23855.754    23855.754   -1036.4735   -1036.4735 
Loop time of 24.009 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.599 ns/day, 6.669 hours/ns, 41.651 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.42      | 23.42      | 23.42      |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22271    | 0.22271    | 0.22271    |   0.0 |  0.93
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.32264    | 0.32264    | 0.32264    |   0.0 |  1.34
Other   |            | 0.04328    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4734 ave 4734 max 4734 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:  263566 ave 263566 max 263566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263566
Ave neighs/atom = 131.783
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 = 251.820248703968, Press = -4.46847325628095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8642.7456   -8642.7456    -8706.553    -8706.553    246.94105    246.94105    23855.754    23855.754   -1036.4735   -1036.4735 
    8000     -8638.65     -8638.65   -8704.7612   -8704.7612     255.8574     255.8574    23863.657    23863.657   -265.16202   -265.16202 
Loop time of 23.8363 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.625 ns/day, 6.621 hours/ns, 41.953 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.275     | 23.275     | 23.275     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15359    | 0.15359    | 0.15359    |   0.0 |  0.64
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.33377    | 0.33377    | 0.33377    |   0.0 |  1.40
Other   |            | 0.07366    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4727 ave 4727 max 4727 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:  263394 ave 263394 max 263394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263394
Ave neighs/atom = 131.697
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 = 251.551320215782, Press = 1.37063129385657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -8638.65     -8638.65   -8704.7612   -8704.7612     255.8574     255.8574    23863.657    23863.657   -265.16202   -265.16202 
    9000   -8642.6899   -8642.6899   -8707.5328   -8707.5328    250.94853    250.94853    23827.709    23827.709    1160.6592    1160.6592 
Loop time of 22.6469 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.815 ns/day, 6.291 hours/ns, 44.156 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.031     | 22.031     | 22.031     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1327     | 0.1327     | 0.1327     |   0.0 |  0.59
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35012    | 0.35012    | 0.35012    |   0.0 |  1.55
Other   |            | 0.1332     |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4751 ave 4751 max 4751 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:  263596 ave 263596 max 263596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263596
Ave neighs/atom = 131.798
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 = 251.567656498464, Press = -0.443069883717058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8642.6899   -8642.6899   -8707.5328   -8707.5328    250.94853    250.94853    23827.709    23827.709    1160.6592    1160.6592 
   10000   -8640.1726   -8640.1726   -8704.7781   -8704.7781       250.03       250.03    23832.478    23832.478   -109.52245   -109.52245 
Loop time of 21.9342 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.939 ns/day, 6.093 hours/ns, 45.591 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.363     | 21.363     | 21.363     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061891   | 0.061891   | 0.061891   |   0.0 |  0.28
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.42675    | 0.42675    | 0.42675    |   0.0 |  1.95
Other   |            | 0.08293    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4735 ave 4735 max 4735 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:  263926 ave 263926 max 263926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263926
Ave neighs/atom = 131.963
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 = 251.731904569494, Press = 6.94512651179341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8640.1726   -8640.1726   -8704.7781   -8704.7781       250.03       250.03    23832.478    23832.478   -109.52245   -109.52245 
   11000   -8636.0067   -8636.0067    -8702.744    -8702.744    258.28017    258.28017    23834.634    23834.634    2212.0586    2212.0586 
Loop time of 22.8641 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.779 ns/day, 6.351 hours/ns, 43.737 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.346     | 22.346     | 22.346     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12298    | 0.12298    | 0.12298    |   0.0 |  0.54
Output  | 0.000247   | 0.000247   | 0.000247   |   0.0 |  0.00
Modify  | 0.38195    | 0.38195    | 0.38195    |   0.0 |  1.67
Other   |            | 0.0133     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4727 ave 4727 max 4727 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:  263972 ave 263972 max 263972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263972
Ave neighs/atom = 131.986
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 = 252.062017178163, Press = 2.58013126755356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8636.0067   -8636.0067    -8702.744    -8702.744    258.28017    258.28017    23834.634    23834.634    2212.0586    2212.0586 
   12000   -8641.6892   -8641.6892   -8705.3993   -8705.3993    246.56462    246.56462    23810.265    23810.265    2147.5256    2147.5256 
Loop time of 23.9772 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.603 ns/day, 6.660 hours/ns, 41.706 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.263     | 23.263     | 23.263     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27553    | 0.27553    | 0.27553    |   0.0 |  1.15
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.39469    | 0.39469    | 0.39469    |   0.0 |  1.65
Other   |            | 0.04376    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4736 ave 4736 max 4736 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:  263918 ave 263918 max 263918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263918
Ave neighs/atom = 131.959
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 = 252.458340223183, Press = -0.632265796659879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8641.6892   -8641.6892   -8705.3993   -8705.3993    246.56462    246.56462    23810.265    23810.265    2147.5256    2147.5256 
   13000   -8640.4311   -8640.4311   -8705.4099   -8705.4099    251.47464    251.47464    23825.826    23825.826    2342.1577    2342.1577 
Loop time of 24.2265 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.566 ns/day, 6.730 hours/ns, 41.277 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.679     | 23.679     | 23.679     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062715   | 0.062715   | 0.062715   |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.47235    | 0.47235    | 0.47235    |   0.0 |  1.95
Other   |            | 0.01283    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4721 ave 4721 max 4721 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:  264090 ave 264090 max 264090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264090
Ave neighs/atom = 132.045
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 = 252.788204705583, Press = -3.09892504643248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8640.4311   -8640.4311   -8705.4099   -8705.4099    251.47464    251.47464    23825.826    23825.826    2342.1577    2342.1577 
   14000   -8643.3168   -8643.3168   -8707.4183   -8707.4183    248.07942    248.07942     23842.88     23842.88    638.74641    638.74641 
Loop time of 24.7753 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.487 ns/day, 6.882 hours/ns, 40.363 timesteps/s
23.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.326     | 24.326     | 24.326     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07336    | 0.07336    | 0.07336    |   0.0 |  0.30
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36281    | 0.36281    | 0.36281    |   0.0 |  1.46
Other   |            | 0.01284    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4739 ave 4739 max 4739 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:  263896 ave 263896 max 263896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263896
Ave neighs/atom = 131.948
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 = 252.808380279337, Press = -6.03851345690601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8643.3168   -8643.3168   -8707.4183   -8707.4183    248.07942    248.07942     23842.88     23842.88    638.74641    638.74641 
   15000   -8639.3004   -8639.3004   -8704.3628   -8704.3628    251.79819    251.79819    23875.457    23875.457   -1422.1468   -1422.1468 
Loop time of 24.4808 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.529 ns/day, 6.800 hours/ns, 40.848 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.812     | 23.812     | 23.812     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21357    | 0.21357    | 0.21357    |   0.0 |  0.87
Output  | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 |   0.0 |  0.00
Modify  | 0.38223    | 0.38223    | 0.38223    |   0.0 |  1.56
Other   |            | 0.07315    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4712 ave 4712 max 4712 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:  263824 ave 263824 max 263824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263824
Ave neighs/atom = 131.912
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 = 252.703692363993, Press = -4.94193209564853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8639.3004   -8639.3004   -8704.3628   -8704.3628    251.79819    251.79819    23875.457    23875.457   -1422.1468   -1422.1468 
   16000   -8642.3534   -8642.3534   -8707.5611   -8707.5611    252.36051    252.36051    23862.013    23862.013   -1963.5616   -1963.5616 
Loop time of 23.7213 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.642 ns/day, 6.589 hours/ns, 42.156 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.983     | 22.983     | 22.983     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17307    | 0.17307    | 0.17307    |   0.0 |  0.73
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.46149    | 0.46149    | 0.46149    |   0.0 |  1.95
Other   |            | 0.1034     |            |       |  0.44

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4723 ave 4723 max 4723 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:  263462 ave 263462 max 263462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263462
Ave neighs/atom = 131.731
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 = 252.512921994496, Press = 3.82378924456926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8642.3534   -8642.3534   -8707.5611   -8707.5611    252.36051    252.36051    23862.013    23862.013   -1963.5616   -1963.5616 
   17000   -8638.4145   -8638.4145   -8704.9901   -8704.9901    257.65451    257.65451    23869.068    23869.068   -628.67004   -628.67004 
Loop time of 23.7483 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.638 ns/day, 6.597 hours/ns, 42.108 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.24      | 23.24      | 23.24      |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092705   | 0.092705   | 0.092705   |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.37239    | 0.37239    | 0.37239    |   0.0 |  1.57
Other   |            | 0.043      |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4712 ave 4712 max 4712 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:  263522 ave 263522 max 263522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263522
Ave neighs/atom = 131.761
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 = 252.522866091278, Press = -3.96776709178749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8638.4145   -8638.4145   -8704.9901   -8704.9901    257.65451    257.65451    23869.068    23869.068   -628.67004   -628.67004 
   18000   -8639.4403   -8639.4403   -8703.0542   -8703.0542    246.19224    246.19224    23920.284    23920.284   -6116.7099   -6116.7099 
Loop time of 22.5409 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.833 ns/day, 6.261 hours/ns, 44.364 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.121     | 22.121     | 22.121     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17353    | 0.17353    | 0.17353    |   0.0 |  0.77
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.23281    | 0.23281    | 0.23281    |   0.0 |  1.03
Other   |            | 0.01311    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4713 ave 4713 max 4713 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:  263396 ave 263396 max 263396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263396
Ave neighs/atom = 131.698
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.480871858659, Press = -1.91960541767374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8639.4403   -8639.4403   -8703.0542   -8703.0542    246.19224    246.19224    23920.284    23920.284   -6116.7099   -6116.7099 
   19000   -8639.8754   -8639.8754   -8705.4128   -8705.4128    253.63667    253.63667    23871.007    23871.007   -2302.7836   -2302.7836 
Loop time of 22.7275 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.802 ns/day, 6.313 hours/ns, 44.000 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.26      | 22.26      | 22.26      |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.243      | 0.243      | 0.243      |   0.0 |  1.07
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.21179    | 0.21179    | 0.21179    |   0.0 |  0.93
Other   |            | 0.01274    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4729 ave 4729 max 4729 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:  263120 ave 263120 max 263120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263120
Ave neighs/atom = 131.56
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 = 252.641707911987, Press = 0.245542783367489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8639.8754   -8639.8754   -8705.4128   -8705.4128    253.63667    253.63667    23871.007    23871.007   -2302.7836   -2302.7836 
   20000   -8638.1782   -8638.1782   -8704.5881   -8704.5881    257.01338    257.01338    23841.624    23841.624    1340.8297    1340.8297 
Loop time of 23.3825 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.695 ns/day, 6.495 hours/ns, 42.767 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.847     | 22.847     | 22.847     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092008   | 0.092008   | 0.092008   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.41098    | 0.41098    | 0.41098    |   0.0 |  1.76
Other   |            | 0.03284    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4725 ave 4725 max 4725 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:  263392 ave 263392 max 263392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263392
Ave neighs/atom = 131.696
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 = 252.681647435415, Press = 1.23494919578455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8638.1782   -8638.1782   -8704.5881   -8704.5881    257.01338    257.01338    23841.624    23841.624    1340.8297    1340.8297 
   21000    -8640.024    -8640.024   -8705.3466   -8705.3466    252.80524    252.80524    23817.686    23817.686    2401.0137    2401.0137 
Loop time of 23.9546 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.607 ns/day, 6.654 hours/ns, 41.746 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.513     | 23.513     | 23.513     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12239    | 0.12239    | 0.12239    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30606    | 0.30606    | 0.30606    |   0.0 |  1.28
Other   |            | 0.01288    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4729 ave 4729 max 4729 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:  263746 ave 263746 max 263746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263746
Ave neighs/atom = 131.873
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 = 252.855193226679, Press = -1.5120946199239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8640.024    -8640.024   -8705.3466   -8705.3466    252.80524    252.80524    23817.686    23817.686    2401.0137    2401.0137 
   22000   -8638.3778   -8638.3778   -8705.3652   -8705.3652    259.24821    259.24821    23839.224    23839.224    1234.8165    1234.8165 
Loop time of 24.2097 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.569 ns/day, 6.725 hours/ns, 41.306 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.741     | 23.741     | 23.741     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15211    | 0.15211    | 0.15211    |   0.0 |  0.63
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27361    | 0.27361    | 0.27361    |   0.0 |  1.13
Other   |            | 0.04313    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4721 ave 4721 max 4721 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:  263926 ave 263926 max 263926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263926
Ave neighs/atom = 131.963
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 = 252.886030775964, Press = 0.520410233093067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8638.3778   -8638.3778   -8705.3652   -8705.3652    259.24821    259.24821    23839.224    23839.224    1234.8165    1234.8165 
   23000   -8640.2751   -8640.2751   -8705.2458   -8705.2458    251.44358    251.44358     23826.01     23826.01    1865.3845    1865.3845 
Loop time of 22.8522 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.781 ns/day, 6.348 hours/ns, 43.759 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.447     | 22.447     | 22.447     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21253    | 0.21253    | 0.21253    |   0.0 |  0.93
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.17974    | 0.17974    | 0.17974    |   0.0 |  0.79
Other   |            | 0.01262    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4745 ave 4745 max 4745 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:  263952 ave 263952 max 263952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263952
Ave neighs/atom = 131.976
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 = 252.954311589182, Press = 0.9149187060551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8640.2751   -8640.2751   -8705.2458   -8705.2458    251.44358    251.44358     23826.01     23826.01    1865.3845    1865.3845 
   24000   -8641.0604   -8641.0604   -8704.1637   -8704.1637    244.21642    244.21642    23868.644    23868.644   -116.76658   -116.76658 
Loop time of 22.6416 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.816 ns/day, 6.289 hours/ns, 44.166 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.854     | 21.854     | 21.854     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15214    | 0.15214    | 0.15214    |   0.0 |  0.67
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.59281    | 0.59281    | 0.59281    |   0.0 |  2.62
Other   |            | 0.04289    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4746 ave 4746 max 4746 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:  263902 ave 263902 max 263902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263902
Ave neighs/atom = 131.951
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23848.1632474635

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0