# 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 2.855312779545784*${_u_distance}
variable latticeconst_converted equal 2.855312779545784*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85531277954578
Lattice spacing in x,y,z = 2.85531 2.85531 2.85531
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000324965 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_MendelevHanSon_2007_VFe__MO_249706810527_005
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 23278.8256346449    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8256346449/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8256346449/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.8256346449/(1*1*${_u_distance})
variable      V0_metal equal 23278.8256346449/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.8256346449*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.8256346449 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      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   -7939.8816   -7939.8816   -8025.9646   -8025.9646       333.15       333.15    23278.826    23278.826    3949.7445    3949.7445 
    1000   -7849.0844   -7849.0844   -7928.4086   -7928.4086    306.99299    306.99299    23435.272    23435.272   -1399.5424   -1399.5424 
Loop time of 12.3179 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.014 ns/day, 3.422 hours/ns, 81.183 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.989     | 11.989     | 11.989     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1422     | 0.1422     | 0.1422     |   0.0 |  1.15
Output  | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 |   0.0 |  0.00
Modify  | 0.17177    | 0.17177    | 0.17177    |   0.0 |  1.39
Other   |            | 0.01534    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 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 
    1000   -7849.0844   -7849.0844   -7928.4086   -7928.4086    306.99299    306.99299    23435.272    23435.272   -1399.5424   -1399.5424 
    2000   -7848.8708   -7848.8708   -7935.5806   -7935.5806    335.57591    335.57591    23397.304    23397.304    709.95752    709.95752 
Loop time of 15.2614 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.661 ns/day, 4.239 hours/ns, 65.525 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.912     | 14.912     | 14.912     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056953   | 0.056953   | 0.056953   |   0.0 |  0.37
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.26798    | 0.26798    | 0.26798    |   0.0 |  1.76
Other   |            | 0.02431    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5419 ave 5419 max 5419 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:  278368 ave 278368 max 278368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278368
Ave neighs/atom = 139.184
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) = 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 
    2000   -7848.8708   -7848.8708   -7935.5806   -7935.5806    335.57591    335.57591    23397.304    23397.304    709.95752    709.95752 
    3000   -7849.6352   -7849.6352   -7934.8197   -7934.8197    329.67276    329.67276     23419.12     23419.12   -693.01685   -693.01685 
Loop time of 15.8253 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.460 ns/day, 4.396 hours/ns, 63.190 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.594     | 15.594     | 15.594     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098116   | 0.098116   | 0.098116   |   0.0 |  0.62
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.11864    | 0.11864    | 0.11864    |   0.0 |  0.75
Other   |            | 0.01421    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5447 ave 5447 max 5447 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:  277638 ave 277638 max 277638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277638
Ave neighs/atom = 138.819
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) = 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 
    3000   -7849.6352   -7849.6352   -7934.8197   -7934.8197    329.67276    329.67276     23419.12     23419.12   -693.01685   -693.01685 
    4000   -7848.5034   -7848.5034   -7936.1198   -7936.1198    339.08454    339.08454    23410.857    23410.857    143.80692    143.80692 
Loop time of 16.6542 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.188 ns/day, 4.626 hours/ns, 60.045 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.203     | 16.203     | 16.203     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087483   | 0.087483   | 0.087483   |   0.0 |  0.53
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32959    | 0.32959    | 0.32959    |   0.0 |  1.98
Other   |            | 0.03439    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5443 ave 5443 max 5443 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:  277900 ave 277900 max 277900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277900
Ave neighs/atom = 138.95
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) = 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 
    4000   -7848.5034   -7848.5034   -7936.1198   -7936.1198    339.08454    339.08454    23410.857    23410.857    143.80692    143.80692 
    5000   -7850.0201   -7850.0201   -7935.9604   -7935.9604    332.59776    332.59776    23429.301    23429.301   -948.87403   -948.87403 
Loop time of 14.8828 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.805 ns/day, 4.134 hours/ns, 67.192 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.506     | 14.506     | 14.506     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077774   | 0.077774   | 0.077774   |   0.0 |  0.52
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22014    | 0.22014    | 0.22014    |   0.0 |  1.48
Other   |            | 0.0789     |            |       |  0.53

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5447 ave 5447 max 5447 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:  277692 ave 277692 max 277692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277692
Ave neighs/atom = 138.846
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 = 333.674595210692, Press = -302.367876303224
next a
jump SELF top
variable a loop 2000
run 1000
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 
    5000   -7850.0201   -7850.0201   -7935.9604   -7935.9604    332.59776    332.59776    23429.301    23429.301   -948.87403   -948.87403 
    6000   -7847.5432   -7847.5432   -7934.9879   -7934.9879    338.42005    338.42005    23423.676    23423.676   -784.85193   -784.85193 
Loop time of 14.4257 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.989 ns/day, 4.007 hours/ns, 69.321 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.117     | 14.117     | 14.117     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068308   | 0.068308   | 0.068308   |   0.0 |  0.47
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1851     | 0.1851     | 0.1851     |   0.0 |  1.28
Other   |            | 0.05499    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 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:  277202 ave 277202 max 277202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277202
Ave neighs/atom = 138.601
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.600184884501, Press = 27.0770038133427
next a
jump SELF top
variable a loop 2000
run 1000
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 
    6000   -7847.5432   -7847.5432   -7934.9879   -7934.9879    338.42005    338.42005    23423.676    23423.676   -784.85193   -784.85193 
    7000   -7851.0719   -7851.0719   -7935.5608   -7935.5608    326.98097    326.98097    23397.444    23397.444     1216.912     1216.912 
Loop time of 15.8121 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.464 ns/day, 4.392 hours/ns, 63.243 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.563     | 15.563     | 15.563     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05864    | 0.05864    | 0.05864    |   0.0 |  0.37
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.1763     | 0.1763     | 0.1763     |   0.0 |  1.11
Other   |            | 0.01448    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 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:  277870 ave 277870 max 277870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277870
Ave neighs/atom = 138.935
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 = 331.78596830788, Press = -30.0190164399682
next a
jump SELF top
variable a loop 2000
run 1000
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 
    7000   -7851.0719   -7851.0719   -7935.5608   -7935.5608    326.98097    326.98097    23397.444    23397.444     1216.912     1216.912 
    8000    -7849.274    -7849.274   -7935.3372   -7935.3372    333.07343    333.07343     23436.81     23436.81   -1508.9636   -1508.9636 
Loop time of 15.9673 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.411 ns/day, 4.435 hours/ns, 62.628 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.559     | 15.559     | 15.559     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097984   | 0.097984   | 0.097984   |   0.0 |  0.61
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.27621    | 0.27621    | 0.27621    |   0.0 |  1.73
Other   |            | 0.03447    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 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:  277740 ave 277740 max 277740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277740
Ave neighs/atom = 138.87
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 = 332.24538432984, Press = 16.8211867925711
next a
jump SELF top
variable a loop 2000
run 1000
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 
    8000    -7849.274    -7849.274   -7935.3372   -7935.3372    333.07343    333.07343     23436.81     23436.81   -1508.9636   -1508.9636 
    9000    -7846.938    -7846.938   -7934.8422   -7934.8422    340.19843    340.19843    23390.812    23390.812     1782.243     1782.243 
Loop time of 15.8184 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.462 ns/day, 4.394 hours/ns, 63.218 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.501     | 15.501     | 15.501     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097392   | 0.097392   | 0.097392   |   0.0 |  0.62
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18525    | 0.18525    | 0.18525    |   0.0 |  1.17
Other   |            | 0.0352     |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 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:  277784 ave 277784 max 277784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277784
Ave neighs/atom = 138.892
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 = 332.262667066774, Press = -3.10502896675732
next a
jump SELF top
variable a loop 2000
run 1000
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 
    9000    -7846.938    -7846.938   -7934.8422   -7934.8422    340.19843    340.19843    23390.812    23390.812     1782.243     1782.243 
   10000   -7851.4065   -7851.4065   -7935.8749   -7935.8749    326.90142    326.90142    23451.704    23451.704   -2673.1789   -2673.1789 
Loop time of 16.4882 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.240 ns/day, 4.580 hours/ns, 60.649 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.128     | 16.128     | 16.128     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11685    | 0.11685    | 0.11685    |   0.0 |  0.71
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.22921    | 0.22921    | 0.22921    |   0.0 |  1.39
Other   |            | 0.01425    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 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:  277620 ave 277620 max 277620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277620
Ave neighs/atom = 138.81
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 = 332.697801872748, Press = -6.71036254651741
next a
jump SELF top
variable a loop 2000
run 1000
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 
   10000   -7851.4065   -7851.4065   -7935.8749   -7935.8749    326.90142    326.90142    23451.704    23451.704   -2673.1789   -2673.1789 
   11000   -7843.8743   -7843.8743   -7933.4209   -7933.4209    346.55471    346.55471    23373.282    23373.282    3478.9485    3478.9485 
Loop time of 17.1941 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.025 ns/day, 4.776 hours/ns, 58.159 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.929     | 16.929     | 16.929     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057025   | 0.057025   | 0.057025   |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17306    | 0.17306    | 0.17306    |   0.0 |  1.01
Other   |            | 0.0347     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5449 ave 5449 max 5449 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:  277232 ave 277232 max 277232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277232
Ave neighs/atom = 138.616
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 = 333.24796444267, Press = 13.152713589258
next a
jump SELF top
variable a loop 2000
run 1000
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 
   11000   -7843.8743   -7843.8743   -7933.4209   -7933.4209    346.55471    346.55471    23373.282    23373.282    3478.9485    3478.9485 
   12000   -7849.2769   -7849.2769   -7937.2178   -7937.2178    340.34055    340.34055    23424.728    23424.728   -630.32627   -630.32627 
Loop time of 19.0668 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.531 ns/day, 5.296 hours/ns, 52.447 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.518     | 18.518     | 18.518     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097385   | 0.097385   | 0.097385   |   0.0 |  0.51
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.37619    | 0.37619    | 0.37619    |   0.0 |  1.97
Other   |            | 0.07488    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 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:  278410 ave 278410 max 278410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278410
Ave neighs/atom = 139.205
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 = 333.440458099321, Press = -9.42798763956764
next a
jump SELF top
variable a loop 2000
run 1000
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 
   12000   -7849.2769   -7849.2769   -7937.2178   -7937.2178    340.34055    340.34055    23424.728    23424.728   -630.32627   -630.32627 
   13000   -7848.7736   -7848.7736   -7932.8696   -7932.8696    325.45998    325.45998    23409.146    23409.146    547.35401    547.35401 
Loop time of 18.8818 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.576 ns/day, 5.245 hours/ns, 52.961 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.443     | 18.443     | 18.443     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098118   | 0.098118   | 0.098118   |   0.0 |  0.52
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.32609    | 0.32609    | 0.32609    |   0.0 |  1.73
Other   |            | 0.01463    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5447 ave 5447 max 5447 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:  277452 ave 277452 max 277452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277452
Ave neighs/atom = 138.726
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 = 333.420296842996, Press = 3.05992755979782
next a
jump SELF top
variable a loop 2000
run 1000
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 
   13000   -7848.7736   -7848.7736   -7932.8696   -7932.8696    325.45998    325.45998    23409.146    23409.146    547.35401    547.35401 
   14000    -7847.495    -7847.495   -7931.1235   -7931.1235    323.65116    323.65116    23411.866    23411.866    474.54004    474.54004 
Loop time of 19.1781 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.505 ns/day, 5.327 hours/ns, 52.143 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.751     | 18.751     | 18.751     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15817    | 0.15817    | 0.15817    |   0.0 |  0.82
Output  | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 |   0.0 |  0.00
Modify  | 0.21391    | 0.21391    | 0.21391    |   0.0 |  1.12
Other   |            | 0.05458    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5415 ave 5415 max 5415 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:  277650 ave 277650 max 277650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277650
Ave neighs/atom = 138.825
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 = 333.31637325579, Press = -2.84783397214178
next a
jump SELF top
variable a loop 2000
run 1000
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 
   14000    -7847.495    -7847.495   -7931.1235   -7931.1235    323.65116    323.65116    23411.866    23411.866    474.54004    474.54004 
   15000   -7849.8298   -7849.8298   -7933.5801   -7933.5801    324.12252    324.12252     23419.85     23419.85   -109.96717   -109.96717 
Loop time of 18.055 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.785 ns/day, 5.015 hours/ns, 55.386 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.591     | 17.591     | 17.591     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13693    | 0.13693    | 0.13693    |   0.0 |  0.76
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23277    | 0.23277    | 0.23277    |   0.0 |  1.29
Other   |            | 0.09472    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 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:  278012 ave 278012 max 278012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278012
Ave neighs/atom = 139.006
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 = 333.344679490878, Press = -1.41192262430823
next a
jump SELF top
variable a loop 2000
run 1000
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 
   15000   -7849.8298   -7849.8298   -7933.5801   -7933.5801    324.12252    324.12252     23419.85     23419.85   -109.96717   -109.96717 
   16000   -7846.3684   -7846.3684   -7934.4664   -7934.4664     340.9485     340.9485    23391.963    23391.963     1477.391     1477.391 
Loop time of 18.7885 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.599 ns/day, 5.219 hours/ns, 53.224 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.383     | 18.383     | 18.383     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11786    | 0.11786    | 0.11786    |   0.0 |  0.63
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25358    | 0.25358    | 0.25358    |   0.0 |  1.35
Other   |            | 0.03426    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5443 ave 5443 max 5443 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:  277702 ave 277702 max 277702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277702
Ave neighs/atom = 138.851
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 = 333.551311144208, Press = 0.716324799116046
next a
jump SELF top
variable a loop 2000
run 1000
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 
   16000   -7846.3684   -7846.3684   -7934.4664   -7934.4664     340.9485     340.9485    23391.963    23391.963     1477.391     1477.391 
   17000   -7850.8558   -7850.8558    -7937.558    -7937.558    335.54659    335.54659    23434.989    23434.989    -1518.281    -1518.281 
Loop time of 17.168 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.033 ns/day, 4.769 hours/ns, 58.248 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.832     | 16.832     | 16.832     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076663   | 0.076663   | 0.076663   |   0.0 |  0.45
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2046     | 0.2046     | 0.2046     |   0.0 |  1.19
Other   |            | 0.05438    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5434 ave 5434 max 5434 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:  277950 ave 277950 max 277950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277950
Ave neighs/atom = 138.975
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 = 333.551524582833, Press = -3.40279419289319
next a
jump SELF top
variable a loop 2000
run 1000
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 
   17000   -7850.8558   -7850.8558    -7937.558    -7937.558    335.54659    335.54659    23434.989    23434.989    -1518.281    -1518.281 
   18000   -7851.2637   -7851.2637   -7934.3502   -7934.3502     321.5533     321.5533    23390.755    23390.755    1402.0134    1402.0134 
Loop time of 19.4224 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.448 ns/day, 5.395 hours/ns, 51.487 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.048     | 19.048     | 19.048     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08959    | 0.08959    | 0.08959    |   0.0 |  0.46
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.26964    | 0.26964    | 0.26964    |   0.0 |  1.39
Other   |            | 0.01516    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5442 ave 5442 max 5442 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:  277348 ave 277348 max 277348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277348
Ave neighs/atom = 138.674
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 = 333.443322782965, Press = 1.41998011561233
next a
jump SELF top
variable a loop 2000
run 1000
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 
   18000   -7851.2637   -7851.2637   -7934.3502   -7934.3502     321.5533     321.5533    23390.755    23390.755    1402.0134    1402.0134 
   19000    -7847.518    -7847.518   -7933.8583   -7933.8583    334.14582    334.14582    23446.546    23446.546   -1920.8961   -1920.8961 
Loop time of 17.3437 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.982 ns/day, 4.818 hours/ns, 57.658 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.998     | 16.998     | 16.998     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087898   | 0.087898   | 0.087898   |   0.0 |  0.51
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22341    | 0.22341    | 0.22341    |   0.0 |  1.29
Other   |            | 0.03465    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 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:  278100 ave 278100 max 278100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278100
Ave neighs/atom = 139.05
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 = 333.254350766395, Press = -2.21495981251192
next a
jump SELF top
variable a loop 2000
run 1000
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 
   19000    -7847.518    -7847.518   -7933.8583   -7933.8583    334.14582    334.14582    23446.546    23446.546   -1920.8961   -1920.8961 
   20000   -7851.7304   -7851.7304    -7935.654    -7935.654    324.79282    324.79282    23382.688    23382.688    2192.0184    2192.0184 
Loop time of 20.8657 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.141 ns/day, 5.796 hours/ns, 47.925 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.41      | 20.41      | 20.41      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087788   | 0.087788   | 0.087788   |   0.0 |  0.42
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.3037     | 0.3037     | 0.3037     |   0.0 |  1.46
Other   |            | 0.06442    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5441 ave 5441 max 5441 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:  277450 ave 277450 max 277450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277450
Ave neighs/atom = 138.725
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 = 333.282535490538, Press = 4.83552651293032
next a
jump SELF top
variable a loop 2000
run 1000
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 
   20000   -7851.7304   -7851.7304    -7935.654    -7935.654    324.79282    324.79282    23382.688    23382.688    2192.0184    2192.0184 
   21000   -7847.7871   -7847.7871    -7935.285    -7935.285    338.62626    338.62626    23429.808    23429.808   -961.86997   -961.86997 
Loop time of 23.4767 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.680 ns/day, 6.521 hours/ns, 42.595 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.052     | 23.052     | 23.052     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11718    | 0.11718    | 0.11718    |   0.0 |  0.50
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29352    | 0.29352    | 0.29352    |   0.0 |  1.25
Other   |            | 0.01402    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5442 ave 5442 max 5442 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:  278172 ave 278172 max 278172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278172
Ave neighs/atom = 139.086
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 = 333.341695457645, Press = -6.89335039581827
next a
jump SELF top
variable a loop 2000
run 1000
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 
   21000   -7847.7871   -7847.7871    -7935.285    -7935.285    338.62626    338.62626    23429.808    23429.808   -961.86997   -961.86997 
   22000   -7850.3908   -7850.3908   -7936.4438   -7936.4438    333.03389    333.03389    23408.166    23408.166    292.23173    292.23173 
Loop time of 24.0432 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.594 ns/day, 6.679 hours/ns, 41.592 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.497     | 23.497     | 23.497     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1474     | 0.1474     | 0.1474     |   0.0 |  0.61
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26449    | 0.26449    | 0.26449    |   0.0 |  1.10
Other   |            | 0.1346     |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  277524 ave 277524 max 277524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277524
Ave neighs/atom = 138.762
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 = 333.251032292082, Press = 3.18510436746429
next a
jump SELF top
variable a loop 2000
run 1000
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 
   22000   -7850.3908   -7850.3908   -7936.4438   -7936.4438    333.03389    333.03389    23408.166    23408.166    292.23173    292.23173 
   23000   -7849.3752   -7849.3752   -7936.9863   -7936.9863    339.06387    339.06387    23410.579    23410.579    -26.16696    -26.16696 
Loop time of 23.7456 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.639 ns/day, 6.596 hours/ns, 42.113 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.238     | 23.238     | 23.238     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13872    | 0.13872    | 0.13872    |   0.0 |  0.58
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.35433    | 0.35433    | 0.35433    |   0.0 |  1.49
Other   |            | 0.01437    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5440 ave 5440 max 5440 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:  277548 ave 277548 max 277548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277548
Ave neighs/atom = 138.774
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"
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
23414.9886096274

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0