# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8599988371133813*${_u_distance}
variable latticeconst_converted equal 2.8599988371133813*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85999883711338
Lattice spacing in x,y,z = 2.86 2.86 2.86
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6 28.6 28.6)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000296831 secs

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

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

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23393.6274641694 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.18
  ghost atom cutoff = 7.18
  binsize = 3.59, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.18
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8490.0084   -8490.0084   -8560.5879   -8560.5879       273.15       273.15    23393.627    23393.627    3222.5505    3222.5505 
    1000   -8543.8527   -8543.8527   -8614.5355   -8614.5355    273.54989    273.54989    24217.584    24217.584    -197.8232    -197.8232 
Loop time of 27.6895 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.120 ns/day, 7.692 hours/ns, 36.115 timesteps/s
22.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.094     | 27.094     | 27.094     |   0.0 | 97.85
Neigh   | 0.083075   | 0.083075   | 0.083075   |   0.0 |  0.30
Comm    | 0.13235    | 0.13235    | 0.13235    |   0.0 |  0.48
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32747    | 0.32747    | 0.32747    |   0.0 |  1.18
Other   |            | 0.05288    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4600 ave 4600 max 4600 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:  260088 ave 260088 max 260088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 260088
Ave neighs/atom = 130.044
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8543.8527   -8543.8527   -8614.5355   -8614.5355    273.54989    273.54989    24217.584    24217.584    -197.8232    -197.8232 
    2000   -8570.3534   -8570.3534   -8640.2312   -8640.2312    270.43439    270.43439     24110.43     24110.43   -339.33729   -339.33729 
Loop time of 25.476 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.391 ns/day, 7.077 hours/ns, 39.253 timesteps/s
23.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.872     | 24.872     | 24.872     |   0.0 | 97.63
Neigh   | 0.075821   | 0.075821   | 0.075821   |   0.0 |  0.30
Comm    | 0.13225    | 0.13225    | 0.13225    |   0.0 |  0.52
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.32256    | 0.32256    | 0.32256    |   0.0 |  1.27
Other   |            | 0.07321    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4660 ave 4660 max 4660 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:  260772 ave 260772 max 260772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 260772
Ave neighs/atom = 130.386
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8570.3534   -8570.3534   -8640.2312   -8640.2312    270.43439    270.43439     24110.43     24110.43   -339.33729   -339.33729 
    3000   -8605.6071   -8605.6071   -8676.8561   -8676.8561    275.74111    275.74111    23932.315    23932.315    1319.2154    1319.2154 
Loop time of 26.6219 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.245 ns/day, 7.395 hours/ns, 37.563 timesteps/s
22.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.898     | 25.898     | 25.898     |   0.0 | 97.28
Neigh   | 0.051088   | 0.051088   | 0.051088   |   0.0 |  0.19
Comm    | 0.158      | 0.158      | 0.158      |   0.0 |  0.59
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.47136    | 0.47136    | 0.47136    |   0.0 |  1.77
Other   |            | 0.04312    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4717 ave 4717 max 4717 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:  262176 ave 262176 max 262176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262176
Ave neighs/atom = 131.088
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8605.6071   -8605.6071   -8676.8561   -8676.8561    275.74111    275.74111    23932.315    23932.315    1319.2154    1319.2154 
    4000   -8621.6407   -8621.6407   -8692.3154   -8692.3154    273.51809    273.51809    23919.362    23919.362   -899.58972   -899.58972 
Loop time of 25.2342 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.424 ns/day, 7.010 hours/ns, 39.629 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.458     | 24.458     | 24.458     |   0.0 | 96.92
Neigh   | 0.074489   | 0.074489   | 0.074489   |   0.0 |  0.30
Comm    | 0.19259    | 0.19259    | 0.19259    |   0.0 |  0.76
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.42659    | 0.42659    | 0.42659    |   0.0 |  1.69
Other   |            | 0.08285    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4702 ave 4702 max 4702 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:  263066 ave 263066 max 263066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263066
Ave neighs/atom = 131.533
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8621.6407   -8621.6407   -8692.3154   -8692.3154    273.51809    273.51809    23919.362    23919.362   -899.58972   -899.58972 
    5000   -8621.5987   -8621.5987   -8690.5601   -8690.5601    266.88767    266.88767    23916.933    23916.933    1094.3081    1094.3081 
Loop time of 24.5152 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.524 ns/day, 6.810 hours/ns, 40.791 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.081     | 24.081     | 24.081     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19214    | 0.19214    | 0.19214    |   0.0 |  0.78
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.22849    | 0.22849    | 0.22849    |   0.0 |  0.93
Other   |            | 0.01308    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4710 ave 4710 max 4710 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:  263088 ave 263088 max 263088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263088
Ave neighs/atom = 131.544
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 = 270.911644374079, Press = -257.156643226303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8621.5987   -8621.5987   -8690.5601   -8690.5601    266.88767    266.88767    23916.933    23916.933    1094.3081    1094.3081 
    6000   -8624.8117   -8624.8117   -8692.2757   -8692.2757    261.09281    261.09281    23929.638    23929.638   -2573.6823   -2573.6823 
Loop time of 24.1695 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.575 ns/day, 6.714 hours/ns, 41.374 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.772     | 23.772     | 23.772     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10218    | 0.10218    | 0.10218    |   0.0 |  0.42
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.28219    | 0.28219    | 0.28219    |   0.0 |  1.17
Other   |            | 0.01299    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4715 ave 4715 max 4715 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:  263080 ave 263080 max 263080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263080
Ave neighs/atom = 131.54
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 = 271.550962912946, Press = 29.4719702726582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8624.8117   -8624.8117   -8692.2757   -8692.2757    261.09281    261.09281    23929.638    23929.638   -2573.6823   -2573.6823 
    7000   -8620.1585   -8620.1585   -8692.1204   -8692.1204    278.49998    278.49998    23899.448    23899.448     1900.489     1900.489 
Loop time of 23.2492 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.716 ns/day, 6.458 hours/ns, 43.012 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.705     | 22.705     | 22.705     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092526   | 0.092526   | 0.092526   |   0.0 |  0.40
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.43917    | 0.43917    | 0.43917    |   0.0 |  1.89
Other   |            | 0.01279    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4700 ave 4700 max 4700 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:  262802 ave 262802 max 262802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262802
Ave neighs/atom = 131.401
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 = 271.217406283305, Press = 0.121855594573085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8620.1585   -8620.1585   -8692.1204   -8692.1204    278.49998    278.49998    23899.448    23899.448     1900.489     1900.489 
    8000   -8626.2844   -8626.2844   -8695.7831   -8695.7831    268.96715    268.96715    23946.994    23946.994   -2438.5648   -2438.5648 
Loop time of 23.0221 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.753 ns/day, 6.395 hours/ns, 43.436 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.327     | 22.327     | 22.327     |   0.0 | 96.98
Neigh   | 0.045075   | 0.045075   | 0.045075   |   0.0 |  0.20
Comm    | 0.18005    | 0.18005    | 0.18005    |   0.0 |  0.78
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33966    | 0.33966    | 0.33966    |   0.0 |  1.48
Other   |            | 0.1298     |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4722 ave 4722 max 4722 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:  263230 ave 263230 max 263230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263230
Ave neighs/atom = 131.615
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.368602716421, Press = -19.4774722079818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8626.2844   -8626.2844   -8695.7831   -8695.7831    268.96715    268.96715    23946.994    23946.994   -2438.5648   -2438.5648 
    9000   -8621.0018   -8621.0018   -8693.3888   -8693.3888    280.14518    280.14518    23917.281    23917.281    478.34384    478.34384 
Loop time of 20.9925 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.116 ns/day, 5.831 hours/ns, 47.636 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    | 20.48      | 20.48      | 20.48      |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19968    | 0.19968    | 0.19968    |   0.0 |  0.95
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.26086    | 0.26086    | 0.26086    |   0.0 |  1.24
Other   |            | 0.05237    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4731 ave 4731 max 4731 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:  262708 ave 262708 max 262708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262708
Ave neighs/atom = 131.354
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.952497505707, Press = -1.34523743090947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8621.0018   -8621.0018   -8693.3888   -8693.3888    280.14518    280.14518    23917.281    23917.281    478.34384    478.34384 
   10000   -8624.6197   -8624.6197   -8696.0438   -8696.0438    276.41866    276.41866    23890.542    23890.542    2166.7607    2166.7607 
Loop time of 21.9466 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.937 ns/day, 6.096 hours/ns, 45.565 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.621     | 21.621     | 21.621     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092158   | 0.092158   | 0.092158   |   0.0 |  0.42
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.22063    | 0.22063    | 0.22063    |   0.0 |  1.01
Other   |            | 0.01289    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4733 ave 4733 max 4733 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:  263188 ave 263188 max 263188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263188
Ave neighs/atom = 131.594
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 = 273.319310679029, Press = 5.36050891288695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8624.6197   -8624.6197   -8696.0438   -8696.0438    276.41866    276.41866    23890.542    23890.542    2166.7607    2166.7607 
   11000    -8621.708    -8621.708   -8692.7203   -8692.7203    274.82486    274.82486    23898.764    23898.764    1007.8631    1007.8631 
Loop time of 21.6936 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.983 ns/day, 6.026 hours/ns, 46.097 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.078     | 21.078     | 21.078     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11186    | 0.11186    | 0.11186    |   0.0 |  0.52
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.46065    | 0.46065    | 0.46065    |   0.0 |  2.12
Other   |            | 0.04287    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4701 ave 4701 max 4701 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:  263246 ave 263246 max 263246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263246
Ave neighs/atom = 131.623
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 = 273.809332102331, Press = -0.583652561457053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -8621.708    -8621.708   -8692.7203   -8692.7203    274.82486    274.82486    23898.764    23898.764    1007.8631    1007.8631 
   12000   -8624.6998   -8624.6998    -8694.953    -8694.953    271.88701    271.88701    23899.931    23899.931    371.98761    371.98761 
Loop time of 22.1921 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.893 ns/day, 6.164 hours/ns, 45.061 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.782     | 21.782     | 21.782     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062722   | 0.062722   | 0.062722   |   0.0 |  0.28
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.30306    | 0.30306    | 0.30306    |   0.0 |  1.37
Other   |            | 0.04441    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4714 ave 4714 max 4714 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:  263350 ave 263350 max 263350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263350
Ave neighs/atom = 131.675
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 = 273.750748000273, Press = 0.057275400587213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8624.6998   -8624.6998    -8694.953    -8694.953    271.88701    271.88701    23899.931    23899.931    371.98761    371.98761 
   13000   -8624.4576   -8624.4576   -8694.7945   -8694.7945    272.21092    272.21092    23894.064    23894.064    259.07603    259.07603 
Loop time of 24.7782 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.487 ns/day, 6.883 hours/ns, 40.358 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.147     | 24.147     | 24.147     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13415    | 0.13415    | 0.13415    |   0.0 |  0.54
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.42423    | 0.42423    | 0.42423    |   0.0 |  1.71
Other   |            | 0.07322    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4705 ave 4705 max 4705 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:  262954 ave 262954 max 262954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262954
Ave neighs/atom = 131.477
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 = 273.884931226868, Press = -3.81216716979031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8624.4576   -8624.4576   -8694.7945   -8694.7945    272.21092    272.21092    23894.064    23894.064    259.07603    259.07603 
   14000   -8623.4252   -8623.4252   -8694.4188   -8694.4188    274.75241    274.75241    23923.222    23923.222    1047.6372    1047.6372 
Loop time of 24.546 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.520 ns/day, 6.818 hours/ns, 40.740 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.691     | 23.691     | 23.691     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16289    | 0.16289    | 0.16289    |   0.0 |  0.66
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.67881    | 0.67881    | 0.67881    |   0.0 |  2.77
Other   |            | 0.01343    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4717 ave 4717 max 4717 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:  263228 ave 263228 max 263228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263228
Ave neighs/atom = 131.614
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 = 273.862141693559, Press = 4.74652458306099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8623.4252   -8623.4252   -8694.4188   -8694.4188    274.75241    274.75241    23923.222    23923.222    1047.6372    1047.6372 
   15000   -8625.6114   -8625.6114    -8696.149    -8696.149    272.98803    272.98803     23883.71     23883.71    1677.5157    1677.5157 
Loop time of 24.4152 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.539 ns/day, 6.782 hours/ns, 40.958 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.914     | 23.914     | 23.914     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12327    | 0.12327    | 0.12327    |   0.0 |  0.50
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30384    | 0.30384    | 0.30384    |   0.0 |  1.24
Other   |            | 0.07399    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4737 ave 4737 max 4737 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:  263034 ave 263034 max 263034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263034
Ave neighs/atom = 131.517
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 = 274.078410326852, Press = 0.875602510722087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8625.6114   -8625.6114    -8696.149    -8696.149    272.98803    272.98803     23883.71     23883.71    1677.5157    1677.5157 
   16000   -8623.3241   -8623.3241   -8694.6727   -8694.6727     276.1264     276.1264    23922.048    23922.048   -862.05541   -862.05541 
Loop time of 23.8093 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.629 ns/day, 6.614 hours/ns, 42.000 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.182     | 23.182     | 23.182     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21209    | 0.21209    | 0.21209    |   0.0 |  0.89
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.34185    | 0.34185    | 0.34185    |   0.0 |  1.44
Other   |            | 0.07284    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4721 ave 4721 max 4721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263198 ave 263198 max 263198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263198
Ave neighs/atom = 131.599
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 = 274.0651455619, Press = -1.8460413625553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8623.3241   -8623.3241   -8694.6727   -8694.6727     276.1264     276.1264    23922.048    23922.048   -862.05541   -862.05541 
   17000   -8623.1194   -8623.1194   -8693.8377   -8693.8377    273.68696    273.68696     23915.53     23915.53   -400.47881   -400.47881 
Loop time of 23.3648 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.698 ns/day, 6.490 hours/ns, 42.800 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.819     | 22.819     | 22.819     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12197    | 0.12197    | 0.12197    |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33069    | 0.33069    | 0.33069    |   0.0 |  1.42
Other   |            | 0.09297    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4710 ave 4710 max 4710 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:  262928 ave 262928 max 262928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262928
Ave neighs/atom = 131.464
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 = 273.860840257899, Press = 4.62550241311367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8623.1194   -8623.1194   -8693.8377   -8693.8377    273.68696    273.68696     23915.53     23915.53   -400.47881   -400.47881 
   18000    -8625.087    -8625.087   -8694.6991   -8694.6991    269.40614    269.40614     23904.43     23904.43    1698.6333    1698.6333 
Loop time of 22.6116 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.821 ns/day, 6.281 hours/ns, 44.225 timesteps/s
26.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.037     | 22.037     | 22.037     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063268   | 0.063268   | 0.063268   |   0.0 |  0.28
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.43791    | 0.43791    | 0.43791    |   0.0 |  1.94
Other   |            | 0.07345    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4695 ave 4695 max 4695 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:  263118 ave 263118 max 263118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263118
Ave neighs/atom = 131.559
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 = 273.840029812842, Press = 5.29486670713823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -8625.087    -8625.087   -8694.6991   -8694.6991    269.40614    269.40614     23904.43     23904.43    1698.6333    1698.6333 
   19000   -8622.3464   -8622.3464   -8693.7724   -8693.7724    276.42573    276.42573    23878.582    23878.582    3313.2348    3313.2348 
Loop time of 22.3001 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.874 ns/day, 6.194 hours/ns, 44.843 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.621     | 21.621     | 21.621     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20231    | 0.20231    | 0.20231    |   0.0 |  0.91
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.43272    | 0.43272    | 0.43272    |   0.0 |  1.94
Other   |            | 0.04365    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4727 ave 4727 max 4727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263146 ave 263146 max 263146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263146
Ave neighs/atom = 131.573
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 = 273.961481391935, Press = -3.47219048408409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8622.3464   -8622.3464   -8693.7724   -8693.7724    276.42573    276.42573    23878.582    23878.582    3313.2348    3313.2348 
   20000   -8626.3568   -8626.3568   -8696.2177   -8696.2177    270.36891    270.36891    23912.449    23912.449   -460.53872   -460.53872 
Loop time of 23.1575 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.731 ns/day, 6.433 hours/ns, 43.183 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.331     | 22.331     | 22.331     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19166    | 0.19166    | 0.19166    |   0.0 |  0.83
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.57195    | 0.57195    | 0.57195    |   0.0 |  2.47
Other   |            | 0.06297    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4713 ave 4713 max 4713 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263540 ave 263540 max 263540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263540
Ave neighs/atom = 131.77
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.878035888735, Press = -1.48048546892198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8626.3568   -8626.3568   -8696.2177   -8696.2177    270.36891    270.36891    23912.449    23912.449   -460.53872   -460.53872 
   21000   -8622.7959   -8622.7959   -8694.9794   -8694.9794    279.35751    279.35751    23937.512    23937.512   -1436.4488   -1436.4488 
Loop time of 24.4925 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.528 ns/day, 6.803 hours/ns, 40.829 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.865     | 23.865     | 23.865     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12234    | 0.12234    | 0.12234    |   0.0 |  0.50
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.47189    | 0.47189    | 0.47189    |   0.0 |  1.93
Other   |            | 0.03281    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4714 ave 4714 max 4714 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:  263112 ave 263112 max 263112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263112
Ave neighs/atom = 131.556
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 = 273.954668012397, Press = 0.777999825624017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8622.7959   -8622.7959   -8694.9794   -8694.9794    279.35751    279.35751    23937.512    23937.512   -1436.4488   -1436.4488 
   22000    -8627.696    -8627.696   -8697.3612   -8697.3612    269.61185    269.61185    23887.131    23887.131    573.55469    573.55469 
Loop time of 25.0912 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.443 ns/day, 6.970 hours/ns, 39.855 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.35      | 24.35      | 24.35      |   0.0 | 97.05
Neigh   | 0.037026   | 0.037026   | 0.037026   |   0.0 |  0.15
Comm    | 0.22304    | 0.22304    | 0.22304    |   0.0 |  0.89
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.46742    | 0.46742    | 0.46742    |   0.0 |  1.86
Other   |            | 0.01351    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4726 ave 4726 max 4726 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:  263816 ave 263816 max 263816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263816
Ave neighs/atom = 131.908
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.968628104142, Press = -1.05909210799968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -8627.696    -8627.696   -8697.3612   -8697.3612    269.61185    269.61185    23887.131    23887.131    573.55469    573.55469 
   23000   -8630.2079   -8630.2079   -8699.5431   -8699.5431    268.33423    268.33423    23900.116    23900.116   -90.957812   -90.957812 
Loop time of 23.4643 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.682 ns/day, 6.518 hours/ns, 42.618 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.03      | 23.03      | 23.03      |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061839   | 0.061839   | 0.061839   |   0.0 |  0.26
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.28995    | 0.28995    | 0.28995    |   0.0 |  1.24
Other   |            | 0.08292    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4746 ave 4746 max 4746 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263386 ave 263386 max 263386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263386
Ave neighs/atom = 131.693
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 = 273.908006861531, Press = -2.83591502745428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8630.2079   -8630.2079   -8699.5431   -8699.5431    268.33423    268.33423    23900.116    23900.116   -90.957812   -90.957812 
   24000   -8626.1763   -8626.1763   -8695.4808   -8695.4808    268.21536    268.21536     23876.32     23876.32    2756.1862    2756.1862 
Loop time of 21.7566 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.971 ns/day, 6.044 hours/ns, 45.963 timesteps/s
26.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.318     | 21.318     | 21.318     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096856   | 0.096856   | 0.096856   |   0.0 |  0.45
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.27696    | 0.27696    | 0.27696    |   0.0 |  1.27
Other   |            | 0.06454    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4721 ave 4721 max 4721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263166 ave 263166 max 263166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263166
Ave neighs/atom = 131.583
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 = 273.792235222249, Press = -4.01834087972731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8626.1763   -8626.1763   -8695.4808   -8695.4808    268.21536    268.21536     23876.32     23876.32    2756.1862    2756.1862 
   25000   -8630.8081   -8630.8081   -8699.9608   -8699.9608    267.62828    267.62828    23954.723    23954.723   -4885.4471   -4885.4471 
Loop time of 21.2742 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.061 ns/day, 5.909 hours/ns, 47.005 timesteps/s
27.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.809     | 20.809     | 20.809     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12141    | 0.12141    | 0.12141    |   0.0 |  0.57
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.2305     | 0.2305     | 0.2305     |   0.0 |  1.08
Other   |            | 0.1135     |            |       |  0.53

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4706 ave 4706 max 4706 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:  263430 ave 263430 max 263430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263430
Ave neighs/atom = 131.715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.656128731564, Press = 0.314269282599385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8630.8081   -8630.8081   -8699.9608   -8699.9608    267.62828    267.62828    23954.723    23954.723   -4885.4471   -4885.4471 
   26000   -8626.9256   -8626.9256   -8698.3671   -8698.3671    276.48614    276.48614     23901.46     23901.46     200.7832     200.7832 
Loop time of 20.7546 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.163 ns/day, 5.765 hours/ns, 48.182 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.428     | 20.428     | 20.428     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055156   | 0.055156   | 0.055156   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25824    | 0.25824    | 0.25824    |   0.0 |  1.24
Other   |            | 0.01311    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4708 ave 4708 max 4708 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:  262776 ave 262776 max 262776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262776
Ave neighs/atom = 131.388
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 = 273.564937172611, Press = -0.106296753074408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8626.9256   -8626.9256   -8698.3671   -8698.3671    276.48614    276.48614     23901.46     23901.46     200.7832     200.7832 
   27000     -8629.19     -8629.19   -8696.2847   -8696.2847     259.6633     259.6633    23920.526    23920.526    -2183.008    -2183.008 
Loop time of 19.434 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.446 ns/day, 5.398 hours/ns, 51.456 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    | 19.097     | 19.097     | 19.097     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081741   | 0.081741   | 0.081741   |   0.0 |  0.42
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.24207    | 0.24207    | 0.24207    |   0.0 |  1.25
Other   |            | 0.0129     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4687 ave 4687 max 4687 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:  263126 ave 263126 max 263126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263126
Ave neighs/atom = 131.563
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 = 273.551203494541, Press = -3.31457937371613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000     -8629.19     -8629.19   -8696.2847   -8696.2847     259.6633     259.6633    23920.526    23920.526    -2183.008    -2183.008 
   28000   -8627.1109   -8627.1109   -8697.4597   -8697.4597    272.25733    272.25733    23902.622    23902.622    1189.2287    1189.2287 
Loop time of 19.3088 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.475 ns/day, 5.364 hours/ns, 51.790 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.823     | 18.823     | 18.823     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15217    | 0.15217    | 0.15217    |   0.0 |  0.79
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32026    | 0.32026    | 0.32026    |   0.0 |  1.66
Other   |            | 0.01298    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4730 ave 4730 max 4730 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:  263054 ave 263054 max 263054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263054
Ave neighs/atom = 131.527
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 = 273.529421551235, Press = -0.797291112890233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8627.1109   -8627.1109   -8697.4597   -8697.4597    272.25733    272.25733    23902.622    23902.622    1189.2287    1189.2287 
   29000   -8629.3578   -8629.3578   -8698.9019   -8698.9019    269.14278    269.14278    23880.978    23880.978   -275.75038   -275.75038 
Loop time of 19.408 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.452 ns/day, 5.391 hours/ns, 51.525 timesteps/s
29.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.929     | 18.929     | 18.929     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15659    | 0.15659    | 0.15659    |   0.0 |  0.81
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27921    | 0.27921    | 0.27921    |   0.0 |  1.44
Other   |            | 0.04324    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4708 ave 4708 max 4708 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:  263284 ave 263284 max 263284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263284
Ave neighs/atom = 131.642
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 = 273.387848360589, Press = -1.5685475608613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8629.3578   -8629.3578   -8698.9019   -8698.9019    269.14278    269.14278    23880.978    23880.978   -275.75038   -275.75038 
   30000   -8627.9765   -8627.9765   -8697.8306   -8697.8306    270.34259    270.34259    23880.847    23880.847    2490.2738    2490.2738 
Loop time of 18.7341 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.612 ns/day, 5.204 hours/ns, 53.378 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.276     | 18.276     | 18.276     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10219    | 0.10219    | 0.10219    |   0.0 |  0.55
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30254    | 0.30254    | 0.30254    |   0.0 |  1.61
Other   |            | 0.05324    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4726 ave 4726 max 4726 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:  263390 ave 263390 max 263390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263390
Ave neighs/atom = 131.695
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 = 273.37380458449, Press = 0.335362615400733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8627.9765   -8627.9765   -8697.8306   -8697.8306    270.34259    270.34259    23880.847    23880.847    2490.2738    2490.2738 
   31000   -8626.3409   -8626.3409   -8697.5242   -8697.5242    275.48701    275.48701    23913.067    23913.067   -578.20763   -578.20763 
Loop time of 18.8722 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.578 ns/day, 5.242 hours/ns, 52.988 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.469     | 18.469     | 18.469     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071814   | 0.071814   | 0.071814   |   0.0 |  0.38
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.31845    | 0.31845    | 0.31845    |   0.0 |  1.69
Other   |            | 0.01313    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4717 ave 4717 max 4717 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:  263256 ave 263256 max 263256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263256
Ave neighs/atom = 131.628
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 = 273.274024397166, Press = -0.937946609255268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8626.3409   -8626.3409   -8697.5242   -8697.5242    275.48701    275.48701    23913.067    23913.067   -578.20763   -578.20763 
   32000   -8630.1068   -8630.1068   -8699.1204   -8699.1204    267.08984    267.08984    23903.274    23903.274   -653.48589   -653.48589 
Loop time of 20.7937 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.155 ns/day, 5.776 hours/ns, 48.092 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.288     | 20.288     | 20.288     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14486    | 0.14486    | 0.14486    |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31868    | 0.31868    | 0.31868    |   0.0 |  1.53
Other   |            | 0.04207    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4706 ave 4706 max 4706 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:  263148 ave 263148 max 263148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263148
Ave neighs/atom = 131.574
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 = 273.227116245684, Press = -1.04614486566986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8630.1068   -8630.1068   -8699.1204   -8699.1204    267.08984    267.08984    23903.274    23903.274   -653.48589   -653.48589 
   33000   -8626.5829   -8626.5829   -8697.1489   -8697.1489    273.09798    273.09798     23842.68     23842.68    5070.1961    5070.1961 
Loop time of 18.7728 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.602 ns/day, 5.215 hours/ns, 53.269 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.275     | 18.275     | 18.275     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13167    | 0.13167    | 0.13167    |   0.0 |  0.70
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.31302    | 0.31302    | 0.31302    |   0.0 |  1.67
Other   |            | 0.05349    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4722 ave 4722 max 4722 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:  263192 ave 263192 max 263192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263192
Ave neighs/atom = 131.596
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 = 273.14692880306, Press = -3.53870517470987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8626.5829   -8626.5829   -8697.1489   -8697.1489    273.09798    273.09798     23842.68     23842.68    5070.1961    5070.1961 
   34000   -8629.5618   -8629.5618   -8698.5866   -8698.5866    267.13299    267.13299    23902.118    23902.118   -578.07676   -578.07676 
Loop time of 18.2629 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.731 ns/day, 5.073 hours/ns, 54.756 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.806     | 17.806     | 17.806     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10211    | 0.10211    | 0.10211    |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28188    | 0.28188    | 0.28188    |   0.0 |  1.54
Other   |            | 0.07278    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4717 ave 4717 max 4717 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:  263854 ave 263854 max 263854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263854
Ave neighs/atom = 131.927
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 = 273.11772983706, Press = -1.93890229912106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8629.5618   -8629.5618   -8698.5866   -8698.5866    267.13299    267.13299    23902.118    23902.118   -578.07676   -578.07676 
   35000   -8624.8937   -8624.8937   -8697.8384   -8697.8384    282.30342    282.30342    23906.355    23906.355    904.63478    904.63478 
Loop time of 18.1719 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.755 ns/day, 5.048 hours/ns, 55.030 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.757     | 17.757     | 17.757     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10153    | 0.10153    | 0.10153    |   0.0 |  0.56
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.30068    | 0.30068    | 0.30068    |   0.0 |  1.65
Other   |            | 0.01287    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4719 ave 4719 max 4719 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:  263240 ave 263240 max 263240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263240
Ave neighs/atom = 131.62
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 = 273.213728197345, Press = 0.439510965911627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8624.8937   -8624.8937   -8697.8384   -8697.8384    282.30342    282.30342    23906.355    23906.355    904.63478    904.63478 
   36000   -8626.8417   -8626.8417   -8699.5235   -8699.5235    281.28598    281.28598    23912.197    23912.197    355.58786    355.58786 
Loop time of 18.309 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.719 ns/day, 5.086 hours/ns, 54.618 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    | 17.873     | 17.873     | 17.873     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14176    | 0.14176    | 0.14176    |   0.0 |  0.77
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.28187    | 0.28187    | 0.28187    |   0.0 |  1.54
Other   |            | 0.01272    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4721 ave 4721 max 4721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263002 ave 263002 max 263002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263002
Ave neighs/atom = 131.501
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 = 273.23450945617, Press = -1.57053725459918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8626.8417   -8626.8417   -8699.5235   -8699.5235    281.28598    281.28598    23912.197    23912.197    355.58786    355.58786 
   37000   -8628.2166   -8628.2166   -8698.1357   -8698.1357    270.59406    270.59406    23910.387    23910.387   -760.48828   -760.48828 
Loop time of 18.4793 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.676 ns/day, 5.133 hours/ns, 54.115 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.084     | 18.084     | 18.084     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051686   | 0.051686   | 0.051686   |   0.0 |  0.28
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29037    | 0.29037    | 0.29037    |   0.0 |  1.57
Other   |            | 0.05289    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4709 ave 4709 max 4709 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:  263056 ave 263056 max 263056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263056
Ave neighs/atom = 131.528
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 = 273.30822417842, Press = -0.828851419865112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8628.2166   -8628.2166   -8698.1357   -8698.1357    270.59406    270.59406    23910.387    23910.387   -760.48828   -760.48828 
   38000   -8624.9798   -8624.9798   -8695.4946   -8695.4946    272.89949    272.89949    23898.099    23898.099    181.81195    181.81195 
Loop time of 18.8001 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.596 ns/day, 5.222 hours/ns, 53.191 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.324     | 18.324     | 18.324     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16219    | 0.16219    | 0.16219    |   0.0 |  0.86
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2707     | 0.2707     | 0.2707     |   0.0 |  1.44
Other   |            | 0.04283    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4717 ave 4717 max 4717 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:  263100 ave 263100 max 263100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263100
Ave neighs/atom = 131.55
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 = 273.310225853929, Press = -2.88306555122669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8624.9798   -8624.9798   -8695.4946   -8695.4946    272.89949    272.89949    23898.099    23898.099    181.81195    181.81195 
   39000   -8628.6414   -8628.6414   -8698.0039   -8698.0039    268.43999    268.43999    23877.944    23877.944    2133.3398    2133.3398 
Loop time of 17.6674 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.890 ns/day, 4.908 hours/ns, 56.601 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.172     | 17.172     | 17.172     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13203    | 0.13203    | 0.13203    |   0.0 |  0.75
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35085    | 0.35085    | 0.35085    |   0.0 |  1.99
Other   |            | 0.01283    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4737 ave 4737 max 4737 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:  263376 ave 263376 max 263376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263376
Ave neighs/atom = 131.688
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 = 273.276423684927, Press = 1.02457256702774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8628.6414   -8628.6414   -8698.0039   -8698.0039    268.43999    268.43999    23877.944    23877.944    2133.3398    2133.3398 
   40000   -8626.6257   -8626.6257    -8698.501    -8698.501    278.16478    278.16478    23917.871    23917.871   -1103.7862   -1103.7862 
Loop time of 18.1166 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.769 ns/day, 5.032 hours/ns, 55.198 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.64      | 17.64      | 17.64      |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13168    | 0.13168    | 0.13168    |   0.0 |  0.73
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.33151    | 0.33151    | 0.33151    |   0.0 |  1.83
Other   |            | 0.01301    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4735 ave 4735 max 4735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  263454 ave 263454 max 263454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263454
Ave neighs/atom = 131.727
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23906.2312576082

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0