# 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 = 0.000324011 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 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 = 7.3
  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   -7960.5529   -7960.5529   -8025.9646   -8025.9646       253.15       253.15    23278.826    23278.826    3001.2705    3001.2705 
    1000    -7892.469    -7892.469   -7951.9353   -7951.9353    230.14065    230.14065    23408.555    23408.555   -2351.0893   -2351.0893 
Loop time of 12.0295 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.182 ns/day, 3.342 hours/ns, 83.129 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.767     | 11.767     | 11.767     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058519   | 0.058519   | 0.058519   |   0.0 |  0.49
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.18994    | 0.18994    | 0.18994    |   0.0 |  1.58
Other   |            | 0.01421    |            |       |  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    -7892.469    -7892.469   -7951.9353   -7951.9353    230.14065    230.14065    23408.555    23408.555   -2351.0893   -2351.0893 
    2000   -7891.7962   -7891.7962   -7956.7704   -7956.7704    251.45688    251.45688    23357.375    23357.375    623.44485    623.44485 
Loop time of 15.9948 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.402 ns/day, 4.443 hours/ns, 62.520 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.736     | 15.736     | 15.736     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056864   | 0.056864   | 0.056864   |   0.0 |  0.36
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.1679     | 0.1679     | 0.1679     |   0.0 |  1.05
Other   |            | 0.03432    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5427 ave 5427 max 5427 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:  276908 ave 276908 max 276908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276908
Ave neighs/atom = 138.454
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   -7891.7962   -7891.7962   -7956.7704   -7956.7704    251.45688    251.45688    23357.375    23357.375    623.44485    623.44485 
    3000   -7893.2622   -7893.2622   -7955.3323   -7955.3323    240.21766    240.21766    23402.639    23402.639   -2388.2826   -2388.2826 
Loop time of 15.7934 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.471 ns/day, 4.387 hours/ns, 63.318 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    | 15.374     | 15.374     | 15.374     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05699    | 0.05699    | 0.05699    |   0.0 |  0.36
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3084     | 0.3084     | 0.3084     |   0.0 |  1.95
Other   |            | 0.05403    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 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:  276716 ave 276716 max 276716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276716
Ave neighs/atom = 138.358
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   -7893.2622   -7893.2622   -7955.3323   -7955.3323    240.21766    240.21766    23402.639    23402.639   -2388.2826   -2388.2826 
    4000   -7891.1324   -7891.1324   -7957.7234   -7957.7234    257.71391    257.71391    23370.422    23370.422    193.78287    193.78287 
Loop time of 16.1026 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.366 ns/day, 4.473 hours/ns, 62.102 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.622     | 15.622     | 15.622     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15781    | 0.15781    | 0.15781    |   0.0 |  0.98
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30905    | 0.30905    | 0.30905    |   0.0 |  1.92
Other   |            | 0.01402    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276128 ave 276128 max 276128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276128
Ave neighs/atom = 138.064
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   -7891.1324   -7891.1324   -7957.7234   -7957.7234    257.71391    257.71391    23370.422    23370.422    193.78287    193.78287 
    5000   -7893.6387   -7893.6387   -7958.6168   -7958.6168    251.47199    251.47199     23357.28     23357.28     952.1818     952.1818 
Loop time of 15.1509 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.703 ns/day, 4.209 hours/ns, 66.003 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.94      | 14.94      | 14.94      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068036   | 0.068036   | 0.068036   |   0.0 |  0.45
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.089066   | 0.089066   | 0.089066   |   0.0 |  0.59
Other   |            | 0.05392    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276246 ave 276246 max 276246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276246
Ave neighs/atom = 138.123
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 = 253.104922530897, Press = -382.54250431603
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   -7893.6387   -7893.6387   -7958.6168   -7958.6168    251.47199    251.47199     23357.28     23357.28     952.1818     952.1818 
    6000   -7890.6333   -7890.6333   -7957.8436   -7957.8436    260.11072    260.11072    23372.283    23372.283   -247.15436   -247.15436 
Loop time of 15.4287 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.600 ns/day, 4.286 hours/ns, 64.814 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.074     | 15.074     | 15.074     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10726    | 0.10726    | 0.10726    |   0.0 |  0.70
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.19325    | 0.19325    | 0.19325    |   0.0 |  1.25
Other   |            | 0.05397    |            |       |  0.35

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:  276166 ave 276166 max 276166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276166
Ave neighs/atom = 138.083
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 = 252.633928395694, Press = -2.49941122190622
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   -7890.6333   -7890.6333   -7957.8436   -7957.8436    260.11072    260.11072    23372.283    23372.283   -247.15436   -247.15436 
    7000   -7891.9419   -7891.9419   -7958.1105   -7958.1105    256.07934    256.07934    23372.321    23372.321   -189.63822   -189.63822 
Loop time of 15.3578 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.626 ns/day, 4.266 hours/ns, 65.113 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.915     | 14.915     | 14.915     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11519    | 0.11519    | 0.11519    |   0.0 |  0.75
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.31337    | 0.31337    | 0.31337    |   0.0 |  2.04
Other   |            | 0.01444    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 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:  276400 ave 276400 max 276400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276400
Ave neighs/atom = 138.2
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 = 252.993356767779, Press = -26.0628937093325
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   -7891.9419   -7891.9419   -7958.1105   -7958.1105    256.07934    256.07934    23372.321    23372.321   -189.63822   -189.63822 
    8000   -7893.1729   -7893.1729   -7958.3557   -7958.3557    252.26422    252.26422    23359.995    23359.995    602.65509    602.65509 
Loop time of 15.9211 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.427 ns/day, 4.423 hours/ns, 62.810 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.496     | 15.496     | 15.496     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11791    | 0.11791    | 0.11791    |   0.0 |  0.74
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29305    | 0.29305    | 0.29305    |   0.0 |  1.84
Other   |            | 0.01375    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 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:  276166 ave 276166 max 276166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276166
Ave neighs/atom = 138.083
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 = 253.081526443793, Press = 3.59216281248274
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   -7893.1729   -7893.1729   -7958.3557   -7958.3557    252.26422    252.26422    23359.995    23359.995    602.65509    602.65509 
    9000   -7889.0092   -7889.0092    -7955.726    -7955.726    258.20066    258.20066    23389.641    23389.641   -996.25863   -996.25863 
Loop time of 15.7191 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.496 ns/day, 4.366 hours/ns, 63.617 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.375     | 15.375     | 15.375     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038138   | 0.038138   | 0.038138   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2722     | 0.2722     | 0.2722     |   0.0 |  1.73
Other   |            | 0.03392    |            |       |  0.22

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:  276240 ave 276240 max 276240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276240
Ave neighs/atom = 138.12
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 = 253.473483896587, Press = -16.012023816195
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   -7889.0092   -7889.0092    -7955.726    -7955.726    258.20066    258.20066    23389.641    23389.641   -996.25863   -996.25863 
   10000   -7892.3748   -7892.3748   -7958.5024   -7958.5024    255.92061    255.92061    23316.193    23316.193    3991.2384    3991.2384 
Loop time of 15.5614 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.552 ns/day, 4.323 hours/ns, 64.261 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.307     | 15.307     | 15.307     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057578   | 0.057578   | 0.057578   |   0.0 |  0.37
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.16322    | 0.16322    | 0.16322    |   0.0 |  1.05
Other   |            | 0.03379    |            |       |  0.22

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:  276298 ave 276298 max 276298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276298
Ave neighs/atom = 138.149
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 = 253.650122764035, Press = -3.40366536208321
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   -7892.3748   -7892.3748   -7958.5024   -7958.5024    255.92061    255.92061    23316.193    23316.193    3991.2384    3991.2384 
   11000    -7891.588    -7891.588   -7956.2611   -7956.2611    250.29152    250.29152     23391.09     23391.09   -1777.1898   -1777.1898 
Loop time of 17.625 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.902 ns/day, 4.896 hours/ns, 56.738 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.186     | 17.186     | 17.186     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097617   | 0.097617   | 0.097617   |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2269     | 0.2269     | 0.2269     |   0.0 |  1.29
Other   |            | 0.1144     |            |       |  0.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  276686 ave 276686 max 276686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276686
Ave neighs/atom = 138.343
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 = 253.776861577494, Press = 0.22187323304221
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    -7891.588    -7891.588   -7956.2611   -7956.2611    250.29152    250.29152     23391.09     23391.09   -1777.1898   -1777.1898 
   12000   -7893.9451   -7893.9451   -7958.1732   -7958.1732    248.56934    248.56934    23373.758    23373.758     -402.577     -402.577 
Loop time of 16.7944 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.145 ns/day, 4.665 hours/ns, 59.544 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.378     | 16.378     | 16.378     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13515    | 0.13515    | 0.13515    |   0.0 |  0.80
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.22708    | 0.22708    | 0.22708    |   0.0 |  1.35
Other   |            | 0.05384    |            |       |  0.32

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:  276150 ave 276150 max 276150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276150
Ave neighs/atom = 138.075
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 = 253.602578544683, Press = -4.30881261350625
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   -7893.9451   -7893.9451   -7958.1732   -7958.1732    248.56934    248.56934    23373.758    23373.758     -402.577     -402.577 
   13000   -7889.1769   -7889.1769   -7956.1089   -7956.1089    259.03381    259.03381    23368.992    23368.992    291.40659    291.40659 
Loop time of 18.7292 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.613 ns/day, 5.203 hours/ns, 53.393 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.324     | 18.324     | 18.324     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077654   | 0.077654   | 0.077654   |   0.0 |  0.41
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2529     | 0.2529     | 0.2529     |   0.0 |  1.35
Other   |            | 0.07449    |            |       |  0.40

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:  276096 ave 276096 max 276096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276096
Ave neighs/atom = 138.048
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 = 253.699449568677, Press = -6.21028447020862
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   -7889.1769   -7889.1769   -7956.1089   -7956.1089    259.03381    259.03381    23368.992    23368.992    291.40659    291.40659 
   14000   -7892.9328   -7892.9328   -7958.5349   -7958.5349    253.88676    253.88676    23346.136    23346.136    1447.0133    1447.0133 
Loop time of 18.5078 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.668 ns/day, 5.141 hours/ns, 54.031 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    | 18.106     | 18.106     | 18.106     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077847   | 0.077847   | 0.077847   |   0.0 |  0.42
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.28935    | 0.28935    | 0.28935    |   0.0 |  1.56
Other   |            | 0.03407    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 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:  276364 ave 276364 max 276364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276364
Ave neighs/atom = 138.182
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 = 253.832051346015, Press = 1.00167062059673
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   -7892.9328   -7892.9328   -7958.5349   -7958.5349    253.88676    253.88676    23346.136    23346.136    1447.0133    1447.0133 
   15000   -7889.7063   -7889.7063   -7954.2522   -7954.2522    249.79926    249.79926    23414.906    23414.906   -2985.2919   -2985.2919 
Loop time of 17.6414 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.898 ns/day, 4.900 hours/ns, 56.685 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.278     | 17.278     | 17.278     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13734    | 0.13734    | 0.13734    |   0.0 |  0.78
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19248    | 0.19248    | 0.19248    |   0.0 |  1.09
Other   |            | 0.03366    |            |       |  0.19

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:  276466 ave 276466 max 276466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276466
Ave neighs/atom = 138.233
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 = 253.871333770547, Press = -2.88235449672774
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   -7889.7063   -7889.7063   -7954.2522   -7954.2522    249.79926    249.79926    23414.906    23414.906   -2985.2919   -2985.2919 
   16000   -7892.7348   -7892.7348   -7959.7922   -7959.7922    259.51895    259.51895    23333.987    23333.987    2166.8226    2166.8226 
Loop time of 18.0723 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.781 ns/day, 5.020 hours/ns, 55.333 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    | 17.745     | 17.745     | 17.745     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079935   | 0.079935   | 0.079935   |   0.0 |  0.44
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23336    | 0.23336    | 0.23336    |   0.0 |  1.29
Other   |            | 0.01379    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 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:  276196 ave 276196 max 276196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276196
Ave neighs/atom = 138.098
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 = 253.899479165182, Press = -5.60750500620847
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   -7892.7348   -7892.7348   -7959.7922   -7959.7922    259.51895    259.51895    23333.987    23333.987    2166.8226    2166.8226 
   17000   -7891.4917   -7891.4917   -7956.5155   -7956.5155    251.64883    251.64883    23388.823    23388.823   -1535.0987   -1535.0987 
Loop time of 19.0819 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.528 ns/day, 5.301 hours/ns, 52.406 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.548     | 18.548     | 18.548     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19692    | 0.19692    | 0.19692    |   0.0 |  1.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32269    | 0.32269    | 0.32269    |   0.0 |  1.69
Other   |            | 0.01378    |            |       |  0.07

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:  276510 ave 276510 max 276510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276510
Ave neighs/atom = 138.255
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 = 253.806989865976, Press = -1.0903968874084
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   -7891.4917   -7891.4917   -7956.5155   -7956.5155    251.64883    251.64883    23388.823    23388.823   -1535.0987   -1535.0987 
   18000    -7893.345    -7893.345   -7958.9383   -7958.9383    253.85265    253.85265    23356.102    23356.102    1052.8575    1052.8575 
Loop time of 19.739 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.377 ns/day, 5.483 hours/ns, 50.661 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.3       | 19.3       | 19.3       |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15888    | 0.15888    | 0.15888    |   0.0 |  0.80
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.24531    | 0.24531    | 0.24531    |   0.0 |  1.24
Other   |            | 0.03449    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276122 ave 276122 max 276122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276122
Ave neighs/atom = 138.061
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 = 253.780779148047, Press = -4.49562270968611
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    -7893.345    -7893.345   -7958.9383   -7958.9383    253.85265    253.85265    23356.102    23356.102    1052.8575    1052.8575 
   19000   -7891.5604   -7891.5604   -7958.7512   -7958.7512    260.03561    260.03561    23350.219    23350.219    1649.0737    1649.0737 
Loop time of 19.0152 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.544 ns/day, 5.282 hours/ns, 52.589 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    | 18.638     | 18.638     | 18.638     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20797    | 0.20797    | 0.20797    |   0.0 |  1.09
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.15482    | 0.15482    | 0.15482    |   0.0 |  0.81
Other   |            | 0.01408    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276246 ave 276246 max 276246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276246
Ave neighs/atom = 138.123
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 = 253.706703425075, Press = 2.5501878137108
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   -7891.5604   -7891.5604   -7958.7512   -7958.7512    260.03561    260.03561    23350.219    23350.219    1649.0737    1649.0737 
   20000   -7894.9204   -7894.9204   -7958.5876   -7958.5876    246.39868    246.39868     23417.25     23417.25   -3489.9326   -3489.9326 
Loop time of 21.5273 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.014 ns/day, 5.980 hours/ns, 46.453 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.044     | 21.044     | 21.044     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13707    | 0.13707    | 0.13707    |   0.0 |  0.64
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.31184    | 0.31184    | 0.31184    |   0.0 |  1.45
Other   |            | 0.0339     |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 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:  276458 ave 276458 max 276458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276458
Ave neighs/atom = 138.229
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 = 253.622128531493, Press = -7.4032236533988
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   -7894.9204   -7894.9204   -7958.5876   -7958.5876    246.39868    246.39868     23417.25     23417.25   -3489.9326   -3489.9326 
   21000   -7891.3759   -7891.3759   -7956.6458   -7956.6458    252.60129    252.60129    23344.248    23344.248    1987.5203    1987.5203 
Loop time of 23.7074 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.644 ns/day, 6.585 hours/ns, 42.181 timesteps/s
27.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.04      | 23.04      | 23.04      |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21813    | 0.21813    | 0.21813    |   0.0 |  0.92
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.34517    | 0.34517    | 0.34517    |   0.0 |  1.46
Other   |            | 0.1044     |            |       |  0.44

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:  275722 ave 275722 max 275722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275722
Ave neighs/atom = 137.861
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 = 253.446186185732, Press = -0.56674096742002
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   -7891.3759   -7891.3759   -7956.6458   -7956.6458    252.60129    252.60129    23344.248    23344.248    1987.5203    1987.5203 
   22000   -7893.7669   -7893.7669   -7958.2009   -7958.2009    249.36608    249.36608    23395.015    23395.015   -1965.6218   -1965.6218 
Loop time of 22.9667 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.762 ns/day, 6.380 hours/ns, 43.541 timesteps/s
27.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.373     | 22.373     | 22.373     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14719    | 0.14719    | 0.14719    |   0.0 |  0.64
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.34276    | 0.34276    | 0.34276    |   0.0 |  1.49
Other   |            | 0.104      |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5459 ave 5459 max 5459 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:  276612 ave 276612 max 276612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276612
Ave neighs/atom = 138.306
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 = 253.38172423919, Press = -2.39447917365396
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   -7893.7669   -7893.7669   -7958.2009   -7958.2009    249.36608    249.36608    23395.015    23395.015   -1965.6218   -1965.6218 
   23000   -7890.6667   -7890.6667   -7957.1868   -7957.1868     257.4396     257.4396    23349.589    23349.589    1580.8966    1580.8966 
Loop time of 23.92 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.612 ns/day, 6.644 hours/ns, 41.806 timesteps/s
27.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.426     | 23.426     | 23.426     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067556   | 0.067556   | 0.067556   |   0.0 |  0.28
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.38259    | 0.38259    | 0.38259    |   0.0 |  1.60
Other   |            | 0.04381    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5461 ave 5461 max 5461 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:  275952 ave 275952 max 275952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275952
Ave neighs/atom = 137.976
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 = 253.392802259195, Press = -1.34515623731041
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 
   23000   -7890.6667   -7890.6667   -7957.1868   -7957.1868     257.4396     257.4396    23349.589    23349.589    1580.8966    1580.8966 
   24000   -7894.2579   -7894.2579   -7958.6337   -7958.6337    249.14094    249.14094    23381.063    23381.063   -675.59982   -675.59982 
Loop time of 23.4176 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.690 ns/day, 6.505 hours/ns, 42.703 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.834     | 22.834     | 22.834     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23728    | 0.23728    | 0.23728    |   0.0 |  1.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28189    | 0.28189    | 0.28189    |   0.0 |  1.20
Other   |            | 0.06392    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5448 ave 5448 max 5448 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:  276578 ave 276578 max 276578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276578
Ave neighs/atom = 138.289
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 = 253.411462481805, Press = 0.737979070464946
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 
   24000   -7894.2579   -7894.2579   -7958.6337   -7958.6337    249.14094    249.14094    23381.063    23381.063   -675.59982   -675.59982 
   25000   -7892.9743   -7892.9743   -7959.0775   -7959.0775    255.82638    255.82638    23381.369    23381.369   -771.65519   -771.65519 
Loop time of 21.7379 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.975 ns/day, 6.038 hours/ns, 46.003 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.284     | 21.284     | 21.284     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1069     | 0.1069     | 0.1069     |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29296    | 0.29296    | 0.29296    |   0.0 |  1.35
Other   |            | 0.05374    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5466 ave 5466 max 5466 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:  275934 ave 275934 max 275934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275934
Ave neighs/atom = 137.967
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 = 253.377699278417, Press = -6.09439412956417
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 
   25000   -7892.9743   -7892.9743   -7959.0775   -7959.0775    255.82638    255.82638    23381.369    23381.369   -771.65519   -771.65519 
   26000   -7891.3415   -7891.3415   -7957.5425   -7957.5425    256.20449    256.20449    23333.238    23333.238    2699.4673    2699.4673 
Loop time of 24.9366 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.465 ns/day, 6.927 hours/ns, 40.102 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.231     | 24.231     | 24.231     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20902    | 0.20902    | 0.20902    |   0.0 |  0.84
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.42578    | 0.42578    | 0.42578    |   0.0 |  1.71
Other   |            | 0.07123    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5469 ave 5469 max 5469 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:  276016 ave 276016 max 276016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276016
Ave neighs/atom = 138.008
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 = 253.266265842052, Press = 2.3834570623245
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 
   26000   -7891.3415   -7891.3415   -7957.5425   -7957.5425    256.20449    256.20449    23333.238    23333.238    2699.4673    2699.4673 
   27000   -7892.9894   -7892.9894   -7957.4778   -7957.4778    249.57673    249.57673    23389.365    23389.365   -1392.1593   -1392.1593 
Loop time of 23.544 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.670 ns/day, 6.540 hours/ns, 42.474 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.995     | 22.995     | 22.995     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15843    | 0.15843    | 0.15843    |   0.0 |  0.67
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.33626    | 0.33626    | 0.33626    |   0.0 |  1.43
Other   |            | 0.0548     |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276550 ave 276550 max 276550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276550
Ave neighs/atom = 138.275
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 = 253.26433533495, Press = -1.69014831350019
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 
   27000   -7892.9894   -7892.9894   -7957.4778   -7957.4778    249.57673    249.57673    23389.365    23389.365   -1392.1593   -1392.1593 
   28000   -7890.6152   -7890.6152   -7958.7505   -7958.7505    263.69072    263.69072    23365.058    23365.058    787.87719    787.87719 
Loop time of 23.7595 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.636 ns/day, 6.600 hours/ns, 42.088 timesteps/s
27.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.152     | 23.152     | 23.152     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16864    | 0.16864    | 0.16864    |   0.0 |  0.71
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.37459    | 0.37459    | 0.37459    |   0.0 |  1.58
Other   |            | 0.06436    |            |       |  0.27

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:  275944 ave 275944 max 275944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275944
Ave neighs/atom = 137.972
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 = 253.189062707045, Press = -0.616059397999185
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 
   28000   -7890.6152   -7890.6152   -7958.7505   -7958.7505    263.69072    263.69072    23365.058    23365.058    787.87719    787.87719 
   29000   -7892.1563   -7892.1563   -7958.2885   -7958.2885    255.93847    255.93847    23391.284    23391.284   -1504.6647   -1504.6647 
Loop time of 22.4744 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.844 ns/day, 6.243 hours/ns, 44.495 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.968     | 21.968     | 21.968     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088117   | 0.088117   | 0.088117   |   0.0 |  0.39
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.30452    | 0.30452    | 0.30452    |   0.0 |  1.35
Other   |            | 0.1142     |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5464 ave 5464 max 5464 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:  276072 ave 276072 max 276072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276072
Ave neighs/atom = 138.036
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 = 253.115516750099, Press = -1.39181919782068
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 
   29000   -7892.1563   -7892.1563   -7958.2885   -7958.2885    255.93847    255.93847    23391.284    23391.284   -1504.6647   -1504.6647 
   30000   -7892.2839   -7892.2839   -7958.5689   -7958.5689    256.52964    256.52964    23325.589    23325.589    3206.9964    3206.9964 
Loop time of 21.9982 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.928 ns/day, 6.111 hours/ns, 45.458 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.602     | 21.602     | 21.602     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087404   | 0.087404   | 0.087404   |   0.0 |  0.40
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21414    | 0.21414    | 0.21414    |   0.0 |  0.97
Other   |            | 0.09427    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5446 ave 5446 max 5446 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:  276190 ave 276190 max 276190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276190
Ave neighs/atom = 138.095
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 = 253.039735703962, Press = -1.66009479375333
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 
   30000   -7892.2839   -7892.2839   -7958.5689   -7958.5689    256.52964    256.52964    23325.589    23325.589    3206.9964    3206.9964 
   31000   -7891.4342   -7891.4342   -7956.8643   -7956.8643    253.22138    253.22138    23404.595    23404.595   -2339.0714   -2339.0714 
Loop time of 21.039 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.107 ns/day, 5.844 hours/ns, 47.531 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.595     | 20.595     | 20.595     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12696    | 0.12696    | 0.12696    |   0.0 |  0.60
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30275    | 0.30275    | 0.30275    |   0.0 |  1.44
Other   |            | 0.01389    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  276732 ave 276732 max 276732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276732
Ave neighs/atom = 138.366
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 = 253.007102109665, Press = 1.13845957982487
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 
   31000   -7891.4342   -7891.4342   -7956.8643   -7956.8643    253.22138    253.22138    23404.595    23404.595   -2339.0714   -2339.0714 
   32000   -7894.3579   -7894.3579    -7957.741    -7957.741    245.29943    245.29943    23373.189    23373.189   -384.80499   -384.80499 
Loop time of 21.6494 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.991 ns/day, 6.014 hours/ns, 46.191 timesteps/s
30.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.208     | 21.208     | 21.208     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078325   | 0.078325   | 0.078325   |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32916    | 0.32916    | 0.32916    |   0.0 |  1.52
Other   |            | 0.03384    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5454 ave 5454 max 5454 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:  275982 ave 275982 max 275982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275982
Ave neighs/atom = 137.991
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.941481446417, Press = -1.2701336368002
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 
   32000   -7894.3579   -7894.3579    -7957.741    -7957.741    245.29943    245.29943    23373.189    23373.189   -384.80499   -384.80499 
   33000   -7893.7575   -7893.7575   -7958.3117   -7958.3117     249.8313     249.8313    23376.999    23376.999   -343.02211   -343.02211 
Loop time of 21.3687 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.043 ns/day, 5.936 hours/ns, 46.797 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.842     | 20.842     | 20.842     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099858   | 0.099858   | 0.099858   |   0.0 |  0.47
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30264    | 0.30264    | 0.30264    |   0.0 |  1.42
Other   |            | 0.1242     |            |       |  0.58

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5468 ave 5468 max 5468 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:  276172 ave 276172 max 276172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276172
Ave neighs/atom = 138.086
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 = 252.958844509889, Press = -0.437071458079962
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 
   33000   -7893.7575   -7893.7575   -7958.3117   -7958.3117     249.8313     249.8313    23376.999    23376.999   -343.02211   -343.02211 
   34000   -7889.6353   -7889.6353   -7956.0406   -7956.0406    256.99547    256.99547    23364.193    23364.193    738.90201    738.90201 
Loop time of 21.2148 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.073 ns/day, 5.893 hours/ns, 47.137 timesteps/s
30.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.668     | 20.668     | 20.668     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14793    | 0.14793    | 0.14793    |   0.0 |  0.70
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.36553    | 0.36553    | 0.36553    |   0.0 |  1.72
Other   |            | 0.03366    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 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:  276072 ave 276072 max 276072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276072
Ave neighs/atom = 138.036
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 = 253.003542375256, Press = -1.16758240210816
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 
   34000   -7889.6353   -7889.6353   -7956.0406   -7956.0406    256.99547    256.99547    23364.193    23364.193    738.90201    738.90201 
   35000   -7892.3786   -7892.3786   -7958.1679   -7958.1679    254.61127    254.61127    23350.739    23350.739    1634.1609    1634.1609 
Loop time of 20.5718 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.200 ns/day, 5.714 hours/ns, 48.610 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.123     | 20.123     | 20.123     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13232    | 0.13232    | 0.13232    |   0.0 |  0.64
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.30339    | 0.30339    | 0.30339    |   0.0 |  1.47
Other   |            | 0.01358    |            |       |  0.07

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:  276544 ave 276544 max 276544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276544
Ave neighs/atom = 138.272
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
23370.9715568794

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0